From c777f6be5fa6fc894c0355f56fcf6a86e42af8c2 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 4 Feb 2025 17:39:23 -0800 Subject: [PATCH 001/113] Initial LAMMPS+MBX CMake --- cmake/CMakeLists.txt | 3 +- cmake/Modules/Packages/MBX.cmake | 115 ++ src/MBX/Install.sh | 47 + src/MBX/Makefile.mpi_mbx | 139 ++ src/MBX/fix_mbx.cpp | 2594 ++++++++++++++++++++++++++++++ src/MBX/fix_mbx.h | 213 +++ src/MBX/pair_mbx.cpp | 999 ++++++++++++ src/MBX/pair_mbx.h | 98 ++ 8 files changed, 4207 insertions(+), 1 deletion(-) create mode 100644 cmake/Modules/Packages/MBX.cmake create mode 100755 src/MBX/Install.sh create mode 100644 src/MBX/Makefile.mpi_mbx create mode 100644 src/MBX/fix_mbx.cpp create mode 100644 src/MBX/fix_mbx.h create mode 100644 src/MBX/pair_mbx.cpp create mode 100644 src/MBX/pair_mbx.h diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index da65dbb5ff8..f54d939483c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -303,6 +303,7 @@ set(STANDARD_PACKAGES MACHDYN MANIFOLD MANYBODY + MBX MC MDI MEAM @@ -591,7 +592,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND MBX) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake new file mode 100644 index 00000000000..b4a2de4b3b5 --- /dev/null +++ b/cmake/Modules/Packages/MBX.cmake @@ -0,0 +1,115 @@ +# MBX support for MBX package +# Based off of MBX.cmake + +# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW +if(POLICY CMP0135) + cmake_policy(SET CMP0135 OLD) +endif() + +# for supporting multiple concurrent mbx installations for debugging and testing +set(MBX_SUFFIX "" CACHE STRING "Suffix for MBX library") +mark_as_advanced(MBX_SUFFIX) + +if(BUILD_MPI) + set(MBX_CONFIG_MPI "--enable-mpi") + set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) + set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) + set(MBX_CONFIG_CPP "-I ${MPI_CXX_INCLUDE_PATH}") + # set(MBX_CONFIG_LIB "${MPI_CXX_LIBRARIES}") + # set(MBX_CONFIG_DEP "") +else() + set(MBX_CONFIG_MPI "--disable-mpi") + set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) + set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) + set(MBX_CONFIG_CPP "") + # set(MBX_CONFIG_LIB "") + # set(MBX_CONFIG_DEP "") +endif() +if(BUILD_OMP) + set(MBX_CONFIG_OMP "--enable-openmp") +else() + set(MBX_CONFIG_OMP "--disable-openmp") +endif() + + +set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.2.0.tar.gz" + CACHE STRING "URL for MBX tarball") +set(MBX_MD5 "2b4eafaa4053d923bef13d0aff4586cb" CACHE STRING "MD5 checksum of MBX tarball") + +mark_as_advanced(MBX_URL) +mark_as_advanced(MBX_MD5) +GetFallbackURL(MBX_URL MBX_FALLBACK) + + + +set(MBX_MODE "static" CACHE STRING "Linkage mode for MBX library") +set(MBX_MODE_VALUES static shared runtime) +set_property(CACHE MBX_MODE PROPERTY STRINGS ${MBX_MODE_VALUES}) +validate_option(MBX_MODE MBX_MODE_VALUES) +string(TOUPPER ${MBX_MODE} MBX_MODE) + +set(MBX_LINK_LIBS) +if(MBX_MODE STREQUAL "STATIC") + find_package(FFTW3 QUIET) + if(FFTW3_FOUND) + list(APPEND MBX_LINK_LIBS FFTW3::FFTW3) + endif() +endif() + +find_package(PkgConfig QUIET) +set(DOWNLOAD_MBX_DEFAULT ON) +if(PKG_CONFIG_FOUND) + pkg_check_modules(MBX QUIET mbx) + if(MBX_FOUND) + set(DOWNLOAD_MBX_DEFAULT OFF) + endif() +endif() + +option(DOWNLOAD_MBX "Download MBX package instead of using an already installed one" ${DOWNLOAD_MBX_DEFAULT}) +if(DOWNLOAD_MBX) + message(STATUS "MBX download requested - we will build our own") + set(MBX_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX}") + + # MBX perform autoreconf -fi + + message(STATUS "MBX_CONFIG_MPI: ${MBX_CONFIG_MPI}") + message(MBX_CONFIG_CXX: ${MBX_CONFIG_CXX}) + message(CPPFLAGS: ${MBX_CONFIG_CPP}) + + include(ExternalProject) + ExternalProject_Add(mbx_build + URL ${MBX_URL} ${MBX_FALLBACK} + URL_MD5 ${MBX_MD5} + BUILD_IN_SOURCE 1 + CONFIGURE_COMMAND autoreconf -fi && /configure + --prefix= + ${MBX_CONFIG_MPI} + ${MBX_CONFIG_OMP} + CXX=${MBX_CONFIG_CXX} + CC=${MBX_CONFIG_CC} + CPPFLAGS=${MBX_CONFIG_CPP} + BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} + ) + ExternalProject_get_property(mbx_build INSTALL_DIR) + add_library(LAMMPS::MBX UNKNOWN IMPORTED) + add_dependencies(LAMMPS::MBX mbx_build) + set_target_properties(LAMMPS::MBX PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${MBX_LINK_LIBS};${CMAKE_DL_LIBS}") + + set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) + file(MAKE_DIRECTORY ${INSTALL_DIR}/include) + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PRIVATE LAMMPS::MBX) + endif() +else() + find_package(PkgConfig REQUIRED) + pkg_check_modules(MBX REQUIRED mbx${MBX_SUFFIX}) + add_library(LAMMPS::MBX INTERFACE IMPORTED) + include(${MBX_LIBDIR}/mbx${MBX_SUFFIX}/src/lib/MBX.cmake.static) + + set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_LINK_LIBRARIES "${MBX_LOAD}") + set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${MBX_INCLUDE_DIRS}") + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PUBLIC LAMMPS::MBX) + endif() +endif() + diff --git a/src/MBX/Install.sh b/src/MBX/Install.sh new file mode 100755 index 00000000000..6b2a0a061be --- /dev/null +++ b/src/MBX/Install.sh @@ -0,0 +1,47 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# $1 = file, $2 = file it depends on +action () { + file=$1 + dependency=$2 + + if (test $mode = 0) then # uninstall + rm -f ../$file + echo " uninstalling src/$file" + + elif (test -n "$dependency" && test ! -e ../$dependency) then + echo " ERROR: src/$file missing dependency src/$dependency" + exit 1 + + elif (! cmp -s $file ../$file) then # file is different or missing + if (test $mode = 1) then + echo " installing src/$file" + else + echo " updating src/$file" + fi + cp $file ../ + else + echo " src/$file is unchanged" + fi + +} + +# list of files and necessary *.h dependencies + +action pair_mbx.h +action pair_mbx.cpp pair_mbx.h + +action fix_mbx.h +action fix_mbx.cpp fix_mbx.h + +if (test mode != 0) then + cp Makefile.mpi_mbx ../MAKE/ +fi diff --git a/src/MBX/Makefile.mpi_mbx b/src/MBX/Makefile.mpi_mbx new file mode 100644 index 00000000000..6e64f88bb21 --- /dev/null +++ b/src/MBX/Makefile.mpi_mbx @@ -0,0 +1,139 @@ +# mpi = MPI with its default compiler + +SHELL = /bin/sh + +ifndef MBX_HOME +$(error "MBX_HOME is not set. Please set it.") +else +$(info "MBX_HOME=$(MBX_HOME)") +endif + +MBX=$(MBX_HOME) +MBX_INC=$(MBX)/include +MBX_LIB=$(MBX)/lib +FFTW=$(FFTW_HOME) + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +# if CXX is undefined, will default to mpicxx +ifeq ($(CXX),) +CXX = mpicxx +endif +ifeq ($(CXX),g++) +CXX = mpicxx +endif + +CXXFLAGS = -g -O3 -fopenmp -std=c++11 $(GITHUB_ACTIONS_MBX_LAMMPS_FLAGS) +CXXFLAGS += -I$(MBX_INC) +CXXFLAGS += -I$(FFTW)/include +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINKFLAGS = -g -O3 -fopenmp -std=c++11 $(GITHUB_ACTIONS_MBX_LAMMPS_FLAGS) +LIB = +LIB += $(MBX_LIB)/libmbx.a +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 3.5 of the manual + +LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 + +# MPI library +# see discussion in Section 3.4 of the manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 3.5.2 of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW3 +FFT_PATH = +FFT_LIB = -L$(FFTW)/lib -lfftw3 -lfftw3f + +# JPEG and/or PNG library +# see discussion in Section 3.5.4 of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(CXX) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ + +# Library targets + +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) + +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CXX) $(CXXFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) + +# Compilation rules + +%.o:%.cpp + $(CXX) $(CXXFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp new file mode 100644 index 00000000000..8cdb5ff020f --- /dev/null +++ b/src/MBX/fix_mbx.cpp @@ -0,0 +1,2594 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_mbx.h" +#include +#include +#include +#include "pair_mbx.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "force.h" +#include "group.h" +#include "pair.h" +#include "respa.h" +#include "memory.h" +#include "citeme.h" +#include "error.h" +#include "universe.h" +#include "modify.h" + +#define _MAX_SIZE_MOL_NAME 16 +// Subject to further increase _MAX_SIZE_MOL_NAME +#define _MAX_ATOMS_PER_MONOMER 8 +#define SMALL 1.0e-4 + +//#define _DEBUG + +//#define _DEBUG_EFIELD + +using namespace LAMMPS_NS; +using namespace FixConst; + +static const char cite_fix_mbx[] = + "fix mbx command:\n\n" + "@article{10.1063/5.0156036,\n" + " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" + " title = \"{MBX: A many-body energy and force calculator for data-driven many-body simulations}\",\n" + " journal = {The Journal of Chemical Physics},\n" + " volume = {159},\n" + " number = {5},\n" + " pages = {054802},\n" + " year = {2023},\n" + " doi = {10.1063/5.0156036},\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { + // Expected arguments: + // all mbx n imin1 imax1 mon1_label imin2 imax2 mon2_label ... json mbx.json + // n -> number of monomer types + // iminX -> initial atom type for mon type monX_label + // imaxX -> final atom type for mon type monX_label + + if (lmp->citeme) lmp->citeme->add(cite_fix_mbx); + + me = comm->me; + nprocs = comm->nprocs; + + if (narg < 6) error->all(FLERR, "Illegal fix mbx command"); + + num_mol_types = utils::inumeric(FLERR, arg[3], false, lmp); + + if (num_mol_types < 1) error->all(FLERR, "Illegal fix mbx command"); + + // num_mols = NULL; + num_atoms_per_mol = NULL; + mol_names = NULL; + lower_atom_type_index_in_mol = NULL; + higher_atom_type_index_in_mol = NULL; + + // memory->create(num_mols, num_mol_types, "fixmbx:num_mols"); + memory->create(num_atoms_per_mol, num_mol_types, "fixmbx:num_atoms_per_mol"); + memory->create(mol_names, num_mol_types, _MAX_SIZE_MOL_NAME, "fixmbx:mol_names"); + memory->create(lower_atom_type_index_in_mol, num_mol_types, "fixmbx:lower_atom_type_index_in_mol"); + memory->create(higher_atom_type_index_in_mol, num_mol_types, "fixmbx:higher_atom_type_index_in_mol"); + // TODO this instruction limits the number of atoms in a konomer to _MAX_ATOMS_PER_MONOMER + memory->create(order_in_mol, num_mol_types, _MAX_ATOMS_PER_MONOMER, "fixmbx:order_in_mol"); + + // int iarg = 4; + // for (int i = 0; i < num_mol_types; ++i) { + // num_mols[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + // strcpy(mol_names[i], arg[iarg++]); + // } + + // Extract information about min and max indexes + int iarg = 4; + for (int i = 0; i < num_mol_types; ++i) { + strcpy(mol_names[i], arg[iarg++]); + lower_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + higher_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + int nat = utils::inumeric(FLERR, arg[iarg++], false, lmp); + if (nat > _MAX_ATOMS_PER_MONOMER) + error->all(FLERR, + "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); + // TDOD add flag to check consistency + for (int j = 0; j < nat; j++) { + order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + } + } + + // process remaining optional keywords + + use_json = 0; + json_file = NULL; + print_settings = 0; + print_dipoles = false; + aspc_step_reset = 1000; + + while (iarg < narg) { + if (strcmp(arg[iarg], "json") == 0) { + int len = strlen(arg[++iarg]); + use_json = 1; + json_file = new char[len]; + strcpy(json_file, arg[iarg]); + } else if (strcmp(arg[iarg], "print/settings") == 0) { + if (me == 0) print_settings = 1; + } else if (strcmp(arg[iarg], "print/dipoles") == 0) { + print_dipoles = 1; + } else if (strcmp(arg[iarg], "aspc/reset") == 0) { + aspc_step_reset = atoi(arg[++iarg]); + } + + iarg++; + } + + // mol_offset = NULL; + // memory->create(mol_offset, num_mol_types + 1, "fixmbx:mol_offset"); + + // assign # of atoms per molecule based on molecule name + // -- use this as first pass whether molecule supported by MBX + + bool is_ext = false; + for (int i = 0; i < num_mol_types; ++i) num_atoms_per_mol[i] = get_num_atoms_per_monomer(mol_names[i], is_ext); + + int err = 0; + for (int i = 0; i < num_mol_types; ++i) + if (num_atoms_per_mol[i] > _MAX_ATOMS_PER_MONOMER) err++; + + if (err) + error->all(FLERR, + "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); + + // check that total number of atoms matches what is expected + + // int na = 0; + // for (int i = 0; i < num_mol_types; ++i) na += num_mols[i] * num_atoms_per_mol[i]; + + // mol_offset[0] = 0; + // mol_offset[1] = num_mols[0] * num_atoms_per_mol[0]; + // for (int i = 1; i < num_mol_types; ++i) mol_offset[i + 1] = mol_offset[i] + num_mols[i] * num_atoms_per_mol[i]; + + // num_molecules = 0; + // for (int i = 0; i < num_mol_types; ++i) num_molecules += num_mols[i]; + + // if (screen && comm->me == 0) { + // if (use_json) fprintf(screen, "\n[MBX] Using json_file= %s\n", json_file); + // fprintf(screen, "[MBX] # molecule types= %i\n", num_mol_types); + // fprintf(screen, "[MBX] # molecules= %i\n", num_molecules); + // for (int i = 0; i < num_mol_types; ++i) + // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], + // mol_names[i], mol_offset[i]); + // fprintf(screen, "\n"); + // } + + // if (na != atom->natoms) error->all(FLERR, "Inconsistent # of atoms"); + + mbx_mpi_enabled = true; + mbx_aspc_enabled = false; + + pair_mbx = nullptr; + pair_mbx = (PairMBX *)force->pair_match("^mbx", 0); + if(!pair_mbx) error->all(FLERR,"Pair mbx is missing"); + + ptr_mbx = NULL; + + array_atom = NULL; + mbx_dip = NULL; + mol_type = NULL; + mol_anchor = NULL; + mol_local = NULL; + mol_order = NULL; + + grow_arrays(atom->nmax); + + // MRR Call function to fill up arrays + mbx_fill_system_information_from_atom(); + + atom->add_callback(0); + atom->add_callback(1); + + mbx_num_atoms = 0; + mbx_num_ext = 0; + + // for terms not yet LAMMPS-parallelized + + ptr_mbx_full = NULL; + mbx_num_atoms_full = 0; + mbx_num_ext_full = 0; + + mol_anchor_full = NULL; + mol_type_full = NULL; + x_full = NULL; + f_full = NULL; + f_local = NULL; + tag_full = NULL; + atom_map_full = NULL; + nlocal_rank = NULL; + nlocal_disp = NULL; + nlocal_rank3 = NULL; + nlocal_disp3 = NULL; + + // instance of MBX with just local monomers + + ptr_mbx_local = NULL; + mbx_num_atoms_local = 0; + mbx_num_ext_local = 0; + + // check that LAMMPS proc mapping matches PME solver + + if (comm->style != 0) error->all(FLERR, "Fix mbx must be used with comm_style brick"); + + if (comm->layout != Comm::LAYOUT_UNIFORM) + error->all(FLERR, "Fix mbx must be used with comm layout of equal-sized bricks"); + + { + int proc_x = me % comm->procgrid[0]; + int proc_y = (me % (comm->procgrid[0] * comm->procgrid[1])) / comm->procgrid[0]; + int proc_z = me / (comm->procgrid[0] * comm->procgrid[1]); + + int e = 0; + if ((proc_x != comm->myloc[0]) || (proc_y != comm->myloc[1]) || (proc_z != comm->myloc[2])) e = 1; + int err = 0; + MPI_Allreduce(&e, &err, 1, MPI_INT, MPI_SUM, world); + if (err) + error->all(FLERR, "[MBX] Inconsistent proc mapping; 'processors * * * map xyz' required for PME solver"); + } + + // setup json, if requested + + if (use_json) { + int size = 0; + if (me == 0) { + // Test if file present + FILE *fp = fopen(json_file, "r"); + if (fp == NULL) { + char str[128]; + snprintf(str, 128, "Cannot open file %s", json_file); + error->one(FLERR, str); + } else + fclose(fp); + + std::ifstream t(json_file); + t.seekg(0, std::ios::end); + size = t.tellg(); + json_settings.resize(size); + t.seekg(0); + t.read(&json_settings[0], size); + } + + MPI_Bcast(&size, 1, MPI_INT, 0, world); + if (me) json_settings.resize(size); + + MPI_Bcast(&json_settings[0], size + 1, MPI_CHAR, 0, world); + } + + if (screen && universe->iworld == 0 && comm->me == 0) + std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; + + memory->create(mbxt_count, MBXT_NUM_TIMERS, "fixmbx:mbxt_count"); + memory->create(mbxt_time, MBXT_NUM_TIMERS, "fixmbx:mbxt_time"); + memory->create(mbxt_time_start, MBXT_NUM_TIMERS, "fixmbx:mbxt_time_start"); + + for (int i = 0; i < MBXT_NUM_TIMERS; ++i) { + mbxt_time[i] = 0.0; + mbxt_count[i] = 0; + } + + first_step = true; + + // MBX currently requires 4-byte tags + + if (sizeof(tagint) != sizeof(int)) error->all(FLERR, "[MBX] Tagints required to be of type int."); + + aspc_dip_hist = NULL; + aspc_order = 6; // hard-coded in MBX + aspc_max_num_hist = aspc_order + 2; + aspc_per_atom_size = aspc_max_num_hist * 3; // (# of histories) * (# of dimensions) + aspc_num_hist = 0; + aspc_step = 0; + + peratom_flag = 1; + size_peratom_cols = 9; + peratom_freq = 1; + + comm_forward = aspc_per_atom_size; + + mbxt_initial_time = MPI_Wtime(); +} + +/* ---------------------------------------------------------------------- */ + +FixMBX::~FixMBX() { + if (mbx_aspc_enabled) memory->destroy(aspc_dip_hist); + + if (print_dipoles) memory->destroy(mbx_dip); + + // memory->destroy(mol_offset); + memory->destroy(mol_names); + // memory->destroy(num_mols); + + // unregister callbacks to this fix from Atom class + + atom->delete_callback(id, 0); + atom->delete_callback(id, 1); + + memory->destroy(mol_local); + memory->destroy(mol_type); + memory->destroy(mol_anchor); + memory->destroy(lower_atom_type_index_in_mol); + memory->destroy(higher_atom_type_index_in_mol); + memory->destroy(order_in_mol); + + if (ptr_mbx) delete ptr_mbx; + + if (ptr_mbx_full) delete ptr_mbx_full; + + if (ptr_mbx_local) { + // accumulate timing info from pme electrostatics + + std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + + for (int i = 0; i < tmpi.size(); ++i) { + mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + } + + // accumulate timing info from dispersion pme + + std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + + for (int i = 0; i < tmpi_d.size(); ++i) { + mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; + } + + delete ptr_mbx_local; + } + + if (!mbx_mpi_enabled) { + memory->destroy(mol_anchor_full); + memory->destroy(mol_type_full); + memory->destroy(x_full); + memory->destroy(f_full); + memory->destroy(f_local); + memory->destroy(tag_full); + memory->destroy(atom_map_full); + } + + memory->destroy(nlocal_rank); + memory->destroy(nlocal_disp); + memory->destroy(nlocal_rank3); + memory->destroy(nlocal_disp3); + + mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request + + memory->destroy(mbxt_count); + memory->destroy(mbxt_time); + memory->destroy(mbxt_time_start); +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::post_constructor() {} + +/* ---------------------------------------------------------------------- */ + +int FixMBX::setmask() { + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; + mask |= PRE_FORCE; + // mask |= PRE_FORCE_RESPA; + mask |= MIN_PRE_FORCE; + + mask |= PRE_EXCHANGE; // only needs to be set when using ASPC integrator + + mask |= POST_FORCE; // only needs to be set when printing dipoles + + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::init() { + if (!atom->q_flag) error->all(FLERR, "Fix mbx requires atom attribute q"); + + ngroup = group->count(igroup); + if (ngroup == 0) error->all(FLERR, "Fix mbx group has no atoms"); + + // I don't think we need neighbor lists yet... + + // need a half neighbor list w/ Newton off + // built whenever re-neighboring occurs + + // int irequest = neighbor->request(this,instance_me); + // neighbor->requests[irequest]->pair = 0; + // neighbor->requests[irequest]->fix = 1; + // neighbor->requests[irequest]->newton = 2; + // neighbor->requests[irequest]->ghost = 0; +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::mbx_fill_system_information_from_atom() { + // mol_type, mol_anchor + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int nall = nlocal + nghost; + + // printf("\n[MBX] (%i,%i) Inside mbx_fill_system_information_from_atom() natoms = %i \n", universe->iworld, me, + // atom->natoms); + + bigint natoms = atom->natoms; + + tagint *tag = atom->tag; + int *molecule = atom->molecule; + double **x = atom->x; + + int mtype = -1; + for (int i = 0; i < nall; ++i) { + // Assign mol_type + for (int j = 0; j < num_mol_types; ++j) + if (atom->type[i] >= lower_atom_type_index_in_mol[j] and + atom->type[i] <= higher_atom_type_index_in_mol[j]) { + mol_type[i] = j; + mtype = j; + break; + // If j is max and no type has been found, types in mbx fix do not match types in data file + } else if (j == num_mol_types - 1) { + error->all(FLERR, "The atom types in fix mbx do not match the atom types in the data file"); + } + } + + // Idea of this loop: fill an array that will say the position + // of each atom in the monomer + // PROBLEM CHRIS: no idea how to get when mroe than 1 rank is involved + + // bigint itag = 1; + // while( itag < natoms+1) { + // int indx = atom->map(itag); + // //if (indx < 0) continue; + // mol_order[indx] = 1; + // int mtype = mol_type[indx]; + // bool is_ext = strcmp("dp1", mol_names[mtype]) == 0; + // int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + // for (int j = 1; j < na; j++) { + // mol_order[atom->map(itag+j)] = j+1; + // } + // itag += na; + // } + // + // // Tag must be na at this point: + // if (itag != natoms+1) error->all(FLERR, "Inconsisten number of atoms in + // mbx_fill_system_information_from_atom()"); + + // Reset anchors + std::fill(mol_anchor, mol_anchor + nall, 0); + + for (int i = 0; i < nall; ++i) { + // Assign anchor TODO careful, not necessarily true + // Create another peratom property -> index within molecules + tagint itag = tag[i]; + int mtype = mol_type[i]; + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + if (is_ext) { + mol_anchor[i] = 1; + continue; + } + + bool isanchor = true; + for (int j = 0; j < na; j++) { + int idx = atom->map(tag[i] + j); + if (idx < 0) { + isanchor = false; + break; + } + + isanchor = isanchor and atom->type[idx] == order_in_mol[mtype][j]; + if (!isanchor) break; + } + + if (isanchor) mol_anchor[i] = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::setup_post_neighbor() { +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) Inside setup_post_neighbor()\n", universe->iworld, me); + printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, atom->nlocal, + atom->nghost, atom->nmax); +#endif + + // Figure out if there is a gcmc fix somewhere + has_gcmc = false; + int ifix = -1; + for (int i = 0; i < modify->nfix; ++i) + if (strcmp(modify->fix[i]->style, "gcmc") == 0) { + if (ifix == -1) + ifix = i; + else + error->all(FLERR, "Only one GCMC fix instance allowed to be active"); + } + if (ifix != -1) has_gcmc = true; + + grow_arrays(atom->nmax); + + // MRR Call function to fill up arrays + mbx_fill_system_information_from_atom(); + post_neighbor(); + + first_step = false; + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving setup_post_neighbor()\n", universe->iworld, me); +#endif +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::post_neighbor() { + // setup after neighbor build + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) Inside post_neighbor()\n", universe->iworld, me); +#endif + + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int nall = nlocal + nghost; + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) (post neighbor) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, + atom->nlocal, atom->nghost, atom->nmax); +#endif + + tagint *tag = atom->tag; + int *molecule = atom->molecule; + double **x = atom->x; + + mbx_fill_system_information_from_atom(); + + // do we need to pre-compute and track molecule types? + + // MRR not needed anymore + // for (int i = 0; i < nall; ++i) { + // const int id = tag[i]; + + // for (int j = 0; j < num_mol_types; ++j) + // if (id <= mol_offset[j + 1]) { + // mol_type[i] = j; + // break; + // } + //} + + // do we need to pre-compute and track anchor-atoms? + + // MRR not needed anymore + // for (int i = 0; i < nall; ++i) { + // const int mol_id = molecule[i]; + // const int mtype = mol_type[i]; + + // if ((tag[i] - 1 - mol_offset[mtype]) % num_atoms_per_mol[mtype] == 0) + // mol_anchor[i] = 1; + // else + // mol_anchor[i] = 0; + //} + + // printf("\n[MBX] Deleting and Recreating MBX objects\n\n"); + + // tear down existing MBX objects + + if (ptr_mbx) delete ptr_mbx; + if (ptr_mbx_full) delete ptr_mbx_full; + if (ptr_mbx_local) { + // accumulate timing info from pme electrostatics + + std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + + for (int i = 0; i < tmpi.size(); ++i) { + mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + } + + // accumulate timing info from dispersion pme + + std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + + for (int i = 0; i < tmpi_d.size(); ++i) { + mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; + } + + delete ptr_mbx_local; + } + + // create main instance of MBX object + + ptr_mbx = new bblock::System(); + + // check if MBX compiled with MPI + + int err = ptr_mbx->TestMPI(); + if (err == -2) mbx_mpi_enabled = false; + + // create helper MBX instances + + if (mbx_mpi_enabled) + ptr_mbx_local = new bblock::System(); + else + ptr_mbx_full = new bblock::System(); + + // initialize all MBX instances + + if (aspc_step == aspc_step_reset) { + ptr_mbx_local->ResetDipoleHistory(); + aspc_num_hist = 0; + aspc_step = 0; + } + + mbx_init(); + if (mbx_mpi_enabled) + mbx_init_local(); + else + mbx_init_full(); + + if (mbx_aspc_enabled) aspc_step++; + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving post_neighbor()\n", universe->iworld, me); +#endif +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::setup(int vflag) { mbx_get_dipoles_local(); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::min_setup(int vflag) { mbx_get_dipoles_local(); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::setup_pre_force(int vflag) { pre_force(vflag); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::min_setup_pre_force(int vflag) { setup_pre_force(vflag); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::init_storage() {} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::pre_force(int /*vflag*/) { + // update coordinates in MBX objects +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, atom->nlocal, + atom->nghost, atom->nmax); +#endif + if (has_gcmc) { + post_neighbor(); + } + mbx_update_xyz(); + if (mbx_mpi_enabled) + mbx_update_xyz_local(); + else + mbx_update_xyz_full(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::min_pre_force(int vflag) { pre_force(vflag); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::setup_pre_exchange() { pre_exchange(); } + +/* ---------------------------------------------------------------------- */ + +void FixMBX::pre_exchange() { + if (!mbx_aspc_enabled) return; + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) Inside pre_exchange()\n", universe->iworld, me); +#endif + + // save copy of dipole history + + if (!mbx_mpi_enabled) error->all(FLERR, "Need to add support for mbx_full"); + + aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); + + // printf("# of histories= %i\n",aspc_num_hist); + + if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "Inconsistent # of ASPC histories"); + + // induced dipole history does not include additional sites (e.g. water's M-site) + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + + if (mbx_num_atoms_local == 0) { + return; + } + + // for(int i=0; itag[i],x[i][0]+10.,x[i][1]+10.,x[i][2]+10.); + // } + + // following debug only works if all ranks contribute + +#ifdef _DEBUG + MPI_Barrier(universe->uworld); + for (int ip = 0; ip < comm->nprocs; ++ip) { + if (me == ip) { +#endif + + for (int h = 0; h < aspc_num_hist; ++h) { + std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); + + // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); + // for(int i=0; iiworld, me, h); +#endif + + int indx = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; + + // to be replaced with integer comparison + + bool include_monomer = true; + tagint anchor = atom->tag[i]; + + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition + + bool is_ext = false; + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + + // add info + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + +#ifdef _DEBUG + printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, me, + atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], + aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); +#endif + } + } + } // if(anchor) + + } // for(nall) + + } // for(num_hist) + +#ifdef _DEBUG + } // if(proc) + MPI_Barrier(universe->uworld); + } // for(procs) +#endif + + // pack dipole history into arrays for exchange + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) Leaving pre_exchange()\n", universe->iworld, me); +#endif +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::post_force(int vflag) { + if (!print_dipoles) return; + + mbx_get_dipoles_local(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMBX::mbx_get_dipoles_local() { + if (!print_dipoles) return; + +#ifdef _DEBUG + printf("Inside FixMBX::mbx_get_dipoles_local()\n"); +#endif + + // only need to grab dipoles on step where output is written + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + + // conversion factor for e*Anstrom --> Debye + + // const double qe_Debye = 1.0 / 0.2081943; + + // zero dipole array + + for (int i = 0; i < atom->nmax; ++i) + for (int j = 0; j < 9; ++j) mbx_dip[i][j] = 0.0; + +#if 1 + { + std::vector mu_perm; + std::vector mu_ind; + std::vector mu_tot; + + ptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); + + // printf("GetMolecularDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); + + // for(int i=0; itag[i]; + + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition + + bool is_ext = false; + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + + // add info + + if (include_monomer) { + for (int j = 0; j < 1; ++j) { + const int ii = atom->map(anchor + j); + mbx_dip[ii][0] = mu_perm[indx * 3]; + mbx_dip[ii][1] = mu_perm[indx * 3 + 1]; + mbx_dip[ii][2] = mu_perm[indx * 3 + 2]; + + mbx_dip[ii][3] = mu_ind[indx * 3]; + mbx_dip[ii][4] = mu_ind[indx * 3 + 1]; + mbx_dip[ii][5] = mu_ind[indx * 3 + 2]; + + mbx_dip[ii][6] = mbx_dip[ii][0] + mbx_dip[ii][3]; + mbx_dip[ii][7] = mbx_dip[ii][1] + mbx_dip[ii][4]; + mbx_dip[ii][8] = mbx_dip[ii][2] + mbx_dip[ii][5]; + + // printf(" -- ii= %i tag= %i indx= %i mu_perm= %f %f %f mu_ind= %f %f + // %f\n",ii,anchor+j,indx,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); + indx++; + } + } + } // if(anchor) + + } // for(nall) + } +#endif + +#if 0 + { + std::vector mu_perm; + std::vector mu_ind; + std::vector mu_tot; + + ptr_mbx_local->GetDipoles(mu_perm, mu_ind); // problem with this one is how to handle + + printf("GetDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); + + // for(int i=0; itag[i]; + + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition + + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer); + + // add info + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + // aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; + // aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; + // aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + printf(" -- ii= %i tag= %i mu_perm= %f %f %f mu_ind= %f %f %f\n",ii,anchor+j,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); + indx++; + } + } + } // if(anchor) + + } // for(nall) + } +#endif + +#if 0 + { + std::vector mu_perm; + std::vector mu_ind; + std::vector mu_tot; + + ptr_mbx_local->GetTotalDipole(mu_perm, mu_ind, mu_tot); + + printf("GetTotalDipole: sizes:: mu_perm= %lu mu_ind= %lu mu_tot= %lu\n",mu_perm.size(), mu_ind.size(), mu_tot.size()); + + for(int i=0; igrow(mol_type, nmax, "fixmbx:mol_type"); + memory->grow(mol_anchor, nmax, "fixmbx:mol_anchor"); + memory->grow(mol_local, nmax, "fixmbx:mol_local"); + memory->grow(mol_order, nmax, "fixmbx:mol_order"); + + if (!mbx_mpi_enabled) { + memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); + memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); + memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); + memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); + memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... + memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); + memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); + } + + if (mbx_aspc_enabled) memory->grow(aspc_dip_hist, nmax, aspc_per_atom_size, "fixmbx:mbx_dip_hist"); + + if (print_dipoles) memory->grow(mbx_dip, nmax, 9, "fixmbx:mbx_dip"); +} + +/* ---------------------------------------------------------------------- + copy per-atom values +------------------------------------------------------------------------- */ + +void FixMBX::copy_arrays(int i, int j, int /*delflag*/) { + mol_type[j] = mol_type[i]; + mol_anchor[j] = mol_anchor[i]; + mol_local[j] = mol_local[i]; + + if (mbx_aspc_enabled) + for (int k = 0; k < aspc_per_atom_size; ++k) aspc_dip_hist[j][k] = aspc_dip_hist[i][k]; +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +int FixMBX::pack_exchange(int i, double *buf) { + int n = 0; + buf[n++] = mol_type[i]; + buf[n++] = mol_anchor[i]; + buf[n++] = mol_local[i]; + + if (mbx_aspc_enabled) + for (int j = 0; j < aspc_per_atom_size; ++j) buf[n++] = aspc_dip_hist[i][j]; + + // don't need to exchange dipoles that will be written to dump file + // if (print_dipoles) + // for(int j = 0; j<9; ++j) buf[n++] = mbx_dip[i][j]; + + return n; +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixMBX::unpack_exchange(int nlocal, double *buf) { + int n = 0; + mol_type[nlocal] = buf[n++]; + mol_anchor[nlocal] = buf[n++]; + mol_local[nlocal] = buf[n++]; + + if (mbx_aspc_enabled) + for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[nlocal][j] = buf[n++]; + + // don't need to exchange dipoles that will be written to dump file + // if (print_dipoles) + // for (int j=0; j<9; ++j) mbx_dip[nlocal][j] = buf[n++]; + + return n; +} + +/* ---------------------------------------------------------------------- + Initialize new MBX instance with all molecules +------------------------------------------------------------------------- */ + +void FixMBX::mbx_init() { + mbxt_start(MBXT_INIT); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_init()\n", universe->iworld, me); +#endif + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, + atom->nlocal, atom->nghost, atom->nmax); +#endif + + // #ifdef _DEBUG + // MPI_Barrier(universe->uworld); + // for (int i = 0; i < comm->nprocs; ++i) { + // if (me == i) { + // printf("(%i, %i) nlocal= %i nghost= %i nall= %i\n", universe->iworld, me, nlocal, atom->nghost, + // nall); for (int j = 0; j < nall; ++j) + // printf("(%i, %i) j= %i tag= %i islocal= %i mtype= %s xyz= %f %f %f\n", universe->iworld, me, + // j, + // atom->tag[j], j < nlocal, mol_names[mol_type[j]], x[j][0], x[j][1], x[j][2]); + // } + // MPI_Barrier(universe->uworld); + // } + // #endif + + mbx_num_atoms = 0; + mbx_num_ext = 0; + + std::vector molec; + + double ximage[3]; + + int nm = 0; + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; + + // loop over all atoms on proc (local + ghost) + + for (int i = 0; i < nall; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) + + if (mol_anchor[i]) { + std::vector names; + std::vector xyz; + + const int mtype = mol_type[i]; + + int is_local = (i < nlocal); + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag[i]; + + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; + + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); + + mbx_num_ext++; + + // add info for monomer + + } else if (add_monomer) { +#else + if (add_monomer) { +#endif + // add coordinates + + xyz.push_back(x[i][0] - xlo); + xyz.push_back(x[i][1] - ylo); + xyz.push_back(x[i][2] - zlo); + + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz.push_back(ximage[0] - xlo); + xyz.push_back(ximage[1] - ylo); + xyz.push_back(ximage[2] - zlo); + } + + // add types + add_monomer_atom_types(mol_names[mtype], names); + + // add monomer + + molec.push_back(nm); + nm++; + + ptr_mbx->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx->AddMolecule(molec); + + mbx_num_atoms += na; + } + + } // if(mol_anchor) + + } // for(iiworld, me, mbx_num_atoms, + mbx_num_ext, chg_ext.size()); +#endif + + if (mbx_num_atoms + mbx_num_ext == 0) { + mbxt_stop(MBXT_INIT); +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); +#endif + return; + } + + int *pg = comm->procgrid; + ptr_mbx->SetMPI(world, pg[0], pg[1], pg[2]); + + // set MBX solvers + + if (use_json) { + ptr_mbx->SetUpFromJson(json_settings); + + // make sure cutoffs are consistent + + double mbx_cut = ptr_mbx->Get2bCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + } else { + ptr_mbx->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx->SetUpFromJson(); + } + + // load external charged particles +#ifndef _DEBUG_EFIELD + if (mbx_num_ext > 0) { + ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } +#endif + + // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver + + std::vector box; + ptr_mbx->SetPBC(box); + + // std::vector egrid = ptr_mbx->GetFFTDimensionElectrostatics(0); + // std::vector dgrid = ptr_mbx->GetFFTDimensionDispersion(0); + + // if (print_settings && first_step) { + // std::string mbx_settings_ = ptr_mbx->GetCurrentSystemConfig(); + // if (screen) { + // fprintf(screen, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); + // fprintf(screen, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + // fprintf(screen, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + // } + // if (logfile) { + // fprintf(logfile, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); + // fprintf(logfile, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + // fprintf(logfile, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + // } + // } + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_INIT); +} + +/* ---------------------------------------------------------------------- + Initialize new MBX instance with all molecules that have local atom +------------------------------------------------------------------------- */ + +void FixMBX::mbx_init_local() { + mbxt_start(MBXT_INIT_LOCAL); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_init_local()\n", universe->iworld, me); +#endif + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + +#ifdef _DEBUG + printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, + atom->nlocal, atom->nghost, atom->nmax); +#endif + + mbx_num_atoms_local = 0; + mbx_num_ext_local = 0; + + for (int i = 0; i < nall; ++i) mol_local[i] = 0; + + // add all local+ghost monomers + + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) mol_local[i] = 1; + } + + // remove ghost monomers that are periodic images of local monomer + // -- just an artifact for small systems and PBC + // -- should be able to remove this + + // Look for atoms that are local (0map(atom->tag[i]); + if (indx < nlocal && mol_local[indx]) mol_local[i] = 0; + } + } + + // remove ghost monomers that are periodic images of ghost monomer + // -- just an artifact for small systems and PBC + // -- should be able to remove this + + double ximage[3]; + for (int i = nlocal; i < nall - 1; ++i) { + if (mol_anchor[i] && mol_local[i]) { + for (int j = i + 1; j < nall; ++j) { + if (mol_anchor[j] && mol_local[j]) { + domain->closest_image(x[i], x[j], ximage); + double dx = x[i][0] - ximage[0]; + double dy = x[i][1] - ximage[1]; + double dz = x[i][2] - ximage[2]; + double rsq = dx * dx + dy * dy + dz * dz; + if (rsq < 0.00001) mol_local[j] = 0; + } + } + } + } + + std::vector molec; + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; + + // loop over all atoms on proc + + int nm = 0; + + for (int i = 0; i < nall; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) + + if (mol_anchor[i] && mol_local[i]) { + std::vector names; + std::vector xyz; + + const int mtype = mol_type[i]; + + int is_local = (i < nlocal); + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag[i]; + + // TODO fix this if monomer becomes too lurge + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; + + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); + + mbx_num_ext_local++; + + // add info for monomer + + } else if (add_monomer) { +#else + if (add_monomer) { +#endif + // add coordinates + + xyz.push_back(x[i][0] - xlo); + xyz.push_back(x[i][1] - ylo); + xyz.push_back(x[i][2] - zlo); + + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz.push_back(ximage[0] - xlo); + xyz.push_back(ximage[1] - ylo); + xyz.push_back(ximage[2] - zlo); + } + + add_monomer_atom_types(mol_names[mtype], names); + + molec.push_back(nm++); + + ptr_mbx_local->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx_local->AddMolecule(molec); + + mbx_num_atoms_local += na; + } + + } // if(mol_anchor) + + } // for(iiworld, me, + mbx_num_atoms_local, mbx_num_ext_local, chg_ext.size()); +#endif + + // setup MPI in MBX solver + + int *pg = comm->procgrid; + ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); + + int err = ptr_mbx_local->TestMPI(); + if (err == -1) + error->all(FLERR, "[MBX] MPI not initialized\n"); + else if (err == -2) { + if (me == 0 && first_step) error->all(FLERR, "[MBX] MPI not enabled. FULL terms computed on rank 0\n"); + mbx_mpi_enabled = false; + } + + // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver + + // set MBX solvers + + if (use_json) { + ptr_mbx_local->SetUpFromJson(json_settings); + + // make sure cutoffs are consistent + + double mbx_cut = ptr_mbx_local->Get2bCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + } else { + ptr_mbx_local->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx_local->SetUpFromJson(); + } + + // load external charged particles +#ifndef _DEBUG_EFIELD + if (mbx_num_ext_local > 0) { + ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } +#endif + + std::vector box; + // ptr_mbx_local->SetPBC(box); + + if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + + box = std::vector(9, 0.0); + + box[0] = domain->xprd; + + box[3] = domain->xy; + box[4] = domain->yprd; + + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; + + ptr_mbx_local->SetPBC(box); + ptr_mbx_local->SetBoxPMElocal(box); + + ptr_mbx_local->SetPeriodicity(!domain->nonperiodic); + + std::vector egrid = ptr_mbx_local->GetFFTDimensionElectrostatics(1); + std::vector dgrid = ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase + + if (print_settings && first_step) { + std::string mbx_settings_ = ptr_mbx_local->GetCurrentSystemConfig(); + if (screen) { + fprintf(screen, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(screen, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + fprintf(screen, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + if (logfile) { + fprintf(logfile, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(logfile, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + fprintf(logfile, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + } + + // check if using cg or aspc integrator for MBX dipoles + + if (first_step) { + std::string dip_method = ptr_mbx->GetDipoleMethod(); + + if (dip_method == "aspc") { + mbx_aspc_enabled = true; + + memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); + } else if (!(dip_method == "cg")) { + error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); + } + } + + if (mbx_aspc_enabled) mbx_init_dipole_history_local(); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init_local()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_INIT_LOCAL); +} + +/* ---------------------------------------------------------------------- + Initialize new MBX instance with local monomers as full system + (for debugging purposes) +------------------------------------------------------------------------- */ + +void FixMBX::mbx_init_full() { + mbxt_start(MBXT_INIT_FULL); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_init_full()\n", universe->iworld, me); +#endif + + if (first_step) { + memory->create(nlocal_rank, comm->nprocs, "fixmbx::nlocal_rank"); + memory->create(nlocal_disp, comm->nprocs, "fixmbx::nlocal_disp"); + memory->create(nlocal_rank3, comm->nprocs, "fixmbx::nlocal_rank3"); + memory->create(nlocal_disp3, comm->nprocs, "fixmbx::nlocal_disp3"); + + memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); + memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); + memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); + memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); + memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... + memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); + memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); + } + + // gather data from other MPI ranks + + int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + const int natoms = atom->natoms; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + + MPI_Gather(&nlocal, 1, MPI_INT, nlocal_rank, 1, MPI_INT, 0, world); + + if (comm->me == 0) { + nlocal_disp[0] = 0; + for (int i = 1; i < comm->nprocs; ++i) nlocal_disp[i] = nlocal_disp[i - 1] + nlocal_rank[i - 1]; + + for (int i = 0; i < comm->nprocs; ++i) { + nlocal_rank3[i] = nlocal_rank[i] * 3; + nlocal_disp3[i] = nlocal_disp[i] * 3; + } + } + + MPI_Gatherv(mol_anchor, nlocal, MPI_INT, mol_anchor_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); + MPI_Gatherv(mol_type, nlocal, MPI_INT, mol_type_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); + MPI_Gatherv(tag, nlocal, MPI_INT, tag_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); // not safe if BIG + + MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, MPI_DOUBLE, 0, world); + + // if not master rank, then nothing else to do + + if (comm->me) { +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); +#endif + return; + } + + // construct atom map + + for (int i = 0; i < natoms; ++i) atom_map_full[tag_full[i]] = i; + + std::vector molec; + + // loop over all atoms on proc (local + ghost) + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; + + int nm = 0; + + mbx_num_atoms_full = 0; + mbx_num_ext_full = 0; + + for (int i = 0; i < natoms; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) + + if (mol_anchor_full[i]) { + std::vector names; + std::vector xyz; + + const int mtype = mol_type_full[i]; + + int is_local = 1; + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag_full[i]; + + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom_map_full[anchor + j]; + if (amap[j] == -1) { + error->one(FLERR, "Molecule not intact"); + add_monomer = false; + } + } + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; + + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); + + mbx_num_ext_full++; + + // add info for monomer + + } else if (add_monomer) { +#else + if (add_monomer) { +#endif + + // add coordinates + + xyz.push_back(x_full[i][0] - xlo); + xyz.push_back(x_full[i][1] - ylo); + xyz.push_back(x_full[i][2] - zlo); + + for (int j = 1; j < na; ++j) { + xyz.push_back(x_full[amap[j]][0] - xlo); + xyz.push_back(x_full[amap[j]][1] - ylo); + xyz.push_back(x_full[amap[j]][2] - zlo); + } + + // add types + + add_monomer_atom_types(mol_names[mtype], names); + + // add monomer + + molec.push_back(nm); + nm++; + + ptr_mbx_full->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx_full->AddMolecule(molec); + + mbx_num_atoms_full += na; + } + + } // if(mol_anchor) + + } // for(iSetUpFromJson(json_settings); + + // make sure cutoffs are consistent + + double mbx_cut = ptr_mbx_full->Get2bCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + } else { + ptr_mbx_full->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx_full->SetUpFromJson(); + } + + // load external charged particles +#ifndef _DEBUG_EFIELD + if (mbx_num_ext_full > 0) { + ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } +#endif + + std::vector box; + + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); + + box[0] = domain->xprd; + + box[3] = domain->xy; + box[4] = domain->yprd; + + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; + + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + + ptr_mbx_full->SetPBC(box); + + std::vector egrid = ptr_mbx_full->GetFFTDimensionElectrostatics(0); + std::vector dgrid = ptr_mbx_full->GetFFTDimensionDispersion(0); + + if (print_settings && first_step) { + std::string mbx_settings_ = ptr_mbx_full->GetCurrentSystemConfig(); + if (screen) { + fprintf(screen, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(screen, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + fprintf(screen, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + if (logfile) { + fprintf(logfile, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(logfile, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + fprintf(logfile, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + } + + // check if using cg or aspc integrator for MBX dipoles + + if (first_step) { + std::string dip_method = ptr_mbx->GetDipoleMethod(); + + if (dip_method == "aspc") { + mbx_aspc_enabled = true; + + memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); + } else if (!(dip_method == "cg")) { + error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); + } + } + + if (mbx_aspc_enabled) { + error->one(FLERR, "mbx_init_dipole_history_full() not yet implemented. Why are you using serial MBX?"); + // mbx_init_dipole_history_full(); + } + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_INIT_FULL); +} + +/* ---------------------------------------------------------------------- + Update MBX instance for all molecules +------------------------------------------------------------------------- */ + +void FixMBX::mbx_update_xyz() { + mbxt_start(MBXT_UPDATE_XYZ); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_update_xyz()\n", universe->iworld, me); +#endif + + // update coordinates + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + + if (mbx_num_atoms + mbx_num_ext == 0) { + mbxt_stop(MBXT_UPDATE_XYZ); + return; + } + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + double ximage[3]; + + std::vector xyz(mbx_num_atoms * 3); + + std::vector xyz_ext(mbx_num_ext * 3); + std::vector chg_ext(mbx_num_ext); + + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag[i]; + + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; + + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; + + indx_ext++; + + // add info for monomer + + } else if (add_monomer) { +#else + if (add_monomer) { +#endif + // add coordinates + + xyz[indx * 3] = x[i][0] - xlo; + xyz[indx * 3 + 1] = x[i][1] - ylo; + xyz[indx * 3 + 2] = x[i][2] - zlo; + + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz[(indx + j) * 3] = ximage[0] - xlo; + xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; + xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; + } + + indx += na; + } + + } // if(mol_anchor) + + } // for(ione(FLERR, "Inconsistent # of atoms"); + ptr_mbx->SetRealXyz(xyz); + + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + if (mbx_num_ext > 0) { + ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); + } + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_update_xyz()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_UPDATE_XYZ); +} + +/* ---------------------------------------------------------------------- + Update MBX instance for local molecules + plus halo +------------------------------------------------------------------------- */ + +void FixMBX::mbx_update_xyz_local() { + mbxt_start(MBXT_UPDATE_XYZ_LOCAL); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_update_xyz_local()\n", universe->iworld, me); +#endif + + // update if box changes + // need to update box passed to PME solver + + if (domain->box_change) { + std::vector box; + + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); + + box[0] = domain->xprd; + + box[3] = domain->xy; + box[4] = domain->yprd; + + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; + + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + + ptr_mbx_local->SetPBC(box); + ptr_mbx_local->SetBoxPMElocal(box); + } + + // update coordinates + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + + if (mbx_num_atoms_local + mbx_num_ext_local == 0) { + mbxt_stop(MBXT_UPDATE_XYZ); + return; + } + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + double ximage[3]; + + std::vector xyz(mbx_num_atoms_local * 3); + + std::vector xyz_ext(mbx_num_ext_local * 3); + std::vector chg_ext(mbx_num_ext_local); + + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag[i]; + + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; + + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; + + indx_ext++; + + // add info for monomer + + } else if (add_monomer) { +#else + if (add_monomer) { +#endif + // add coordinates + + xyz[indx * 3] = x[i][0] - xlo; + xyz[indx * 3 + 1] = x[i][1] - ylo; + xyz[indx * 3 + 2] = x[i][2] - zlo; + + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz[(indx + j) * 3] = ximage[0] - xlo; + xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; + xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; + } + + indx += na; + } + + } // if(mol_anchor) + + } // for(ione(FLERR, "Inconsistent # of atoms"); + ptr_mbx_local->SetRealXyz(xyz); + + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + if (mbx_num_ext_local > 0) { + ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); + } + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_update_xyz_local()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); +} + +/* ---------------------------------------------------------------------- + Update MBX instance for all molecules +------------------------------------------------------------------------- */ + +void FixMBX::mbx_update_xyz_full() { + mbxt_start(MBXT_UPDATE_XYZ_FULL); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_update_xyz_full()\n", universe->iworld, me); +#endif + + // gather coordinates + + const int nlocal = atom->nlocal; + const int natoms = atom->natoms; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; + + // update coordinates + + MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, MPI_DOUBLE, 0, world); + + // if not master rank, then nothing else to do + + if (comm->me) { + mbxt_stop(MBXT_UPDATE_XYZ_FULL); + return; + } + + // update if box changes + + if (domain->box_change) { + std::vector box; + + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); + + box[0] = domain->xprd; + + box[3] = domain->xy; + box[4] = domain->yprd; + + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; + + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + + ptr_mbx_full->SetPBC(box); + } + + // update coordinates + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + std::vector xyz(natoms * 3); + + std::vector xyz_ext(mbx_num_ext * 3); + std::vector chg_ext(mbx_num_ext); + + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < natoms; ++i) { + if (mol_anchor_full[i]) { + const int mtype = mol_type_full[i]; + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // test if external charged particle +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", mol_names[mtype]) == 0) { + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; + + indx_ext++; + + } else { +#endif + tagint anchor = tag_full[i]; + + xyz[indx * 3] = x_full[i][0] - xlo; + xyz[indx * 3 + 1] = x_full[i][1] - ylo; + xyz[indx * 3 + 2] = x_full[i][2] - zlo; + + for (int j = 1; j < na; ++j) { + int ii = atom_map_full[anchor + j]; + int jndx = 3 * j; + xyz[indx * 3 + jndx] = x_full[ii][0] - xlo; + xyz[indx * 3 + jndx + 1] = x_full[ii][1] - ylo; + xyz[indx * 3 + jndx + 2] = x_full[ii][2] - zlo; + } + + indx += na; +#ifndef _DEBUG_EFIELD + } +#endif + + } // if(mol_anchor) + + } // for(ione(FLERR, "Inconsistent # of atoms"); + ptr_mbx_full->SetRealXyz(xyz); + + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_update_xyz_full()\n", universe->iworld, me); +#endif + + mbxt_stop(MBXT_UPDATE_XYZ_FULL); +} + +/* ---------------------------------------------------------------------- + Initialize dipole history for local molecules + plus halo +------------------------------------------------------------------------- */ + +void FixMBX::mbx_init_dipole_history_local() { + // mbxt_start(MBXT_INIT_DIPOLE_LOCAL); + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Inside mbx_init_dipole_history_local()\n", universe->iworld, me); +#endif + + if (aspc_num_hist == 0) return; + + // sync dipole histories of ghost particles + + comm->forward_comm(this); + + // update coordinates + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + + if (mbx_num_atoms_local == 0) { + // mbxt_stop(MBXT_INIT_DIPOLE_LOCAL); + return; + } + + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; + + double ximage[3]; + + ptr_mbx_local->SetNumDipoleHistory(aspc_num_hist); + + std::vector mbx_dip_history = std::vector(mbx_num_atoms_local * 3); + + // following debug only works if all ranks contribute + +#ifdef _DEBUG + MPI_Barrier(universe->uworld); + for (int ip = 0; ip < comm->nprocs; ++ip) { + if (me == ip) { +#endif + + for (int h = 0; h < aspc_num_hist; ++h) { + // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= + // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); + + // for(int i=0; iiworld, me, h); +#endif + + int indx = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; + + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + + // ids of particles in molecule on proc + + tagint anchor = tag[i]; + + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } + + // add info + + if (add_monomer) { + // add coordinates + + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 1]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 2]; + +#ifdef _DEBUG + printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, me, + atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], + aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); +#endif + + } // for(na) + + } // if(add_monomer) + + } // if(mol_anchor) + + } // for(ione(FLERR, "Inconsistent # of atoms"); + // printf("calling SetDipoleHistory"); + ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); + + } // for(hist) + +#ifdef _DEBUG + } // if(proc) + MPI_Barrier(universe->uworld); + } // for(procs) +#endif + +#ifdef _DEBUG + printf("[MBX] (%i,%i) Leaving mbx_init_dipole_history_local()\n", universe->iworld, me); +#endif + + // mbxt_stop(MBXT_UPDATE_INIT_DIPOLE_LOCAL); +} + +/* ---------------------------------------------------------------------- + Helper functions for timing +------------------------------------------------------------------------- */ + +void FixMBX::mbxt_start(int T) { mbxt_time_start[T] = MPI_Wtime(); } + +void FixMBX::mbxt_stop(int T) { + mbxt_time[T] += MPI_Wtime() - mbxt_time_start[T]; + mbxt_count[T]++; +} + +void FixMBX::mbxt_print_time(const char *name, int T, double *d) { + double tavg = d[T]; + double tmin = d[MBXT_NUM_TIMERS + T]; + double tmax = d[MBXT_NUM_TIMERS * 2 + T]; + + double p = tmax / d[MBXT_NUM_TIMERS * 3] * 100.0; + + if (screen) + fprintf(screen, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, mbxt_count[T], + p); + + if (logfile) + fprintf(logfile, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, mbxt_count[T], + p); +} + +void FixMBX::mbxt_write_summary() { + double t[MBXT_NUM_TIMERS * 3 + 1]; + double *tavg = &t[0]; + double *tmin = &t[MBXT_NUM_TIMERS]; + double *tmax = &t[MBXT_NUM_TIMERS * 2]; + + // total runtime since fix created + + t[MBXT_NUM_TIMERS * 3] = MPI_Wtime() - mbxt_initial_time; + + MPI_Reduce(mbxt_time, tavg, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(mbxt_time, tmin, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(mbxt_time, tmax, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MAX, 0, world); + + if (me) return; + + for (int i = 0; i < MBXT_NUM_TIMERS; ++i) tavg[i] /= (double)nprocs; + + if (screen) { + fprintf(screen, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(screen, "[MBX] Timing Summary\n"); + fprintf(screen, "[MBX] kernel tmin tavg tmax count %%total\n"); + fprintf(screen, "[MBX] -----------------------------------------------------------------------------------\n"); + } + if (logfile) { + fprintf(logfile, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(logfile, "[MBX] Timing Summary\n"); + fprintf(logfile, + "[MBX] kernel tmin tavg tmax count %%total\n"); + fprintf(logfile, "[MBX] -----------------------------------------------------------------------------------\n"); + } + + mbxt_print_time("INIT", MBXT_INIT, t); + mbxt_print_time("UPDATE_XYZ", MBXT_UPDATE_XYZ, t); + mbxt_print_time("ACCUMULATE_F", MBXT_ACCUMULATE_F, t); + + mbxt_print_time("E1B", MBXT_E1B, t); + mbxt_print_time("E2B_LOCAL", MBXT_E2B_LOCAL, t); + mbxt_print_time("E2B_GHOST", MBXT_E2B_GHOST, t); + mbxt_print_time("E3B_LOCAL", MBXT_E3B_LOCAL, t); + mbxt_print_time("E3B_GHOST", MBXT_E3B_GHOST, t); + mbxt_print_time("E4B_LOCAL", MBXT_E4B_LOCAL, t); + mbxt_print_time("E4B_GHOST", MBXT_E4B_GHOST, t); + mbxt_print_time("DISP", MBXT_DISP, t); + mbxt_print_time("DISP_PME", MBXT_DISP_PME, t); + mbxt_print_time("BUCK", MBXT_BUCK, t); + mbxt_print_time("ELE", MBXT_ELE, t); + + mbxt_print_time("INIT_FULL", MBXT_INIT_FULL, t); + mbxt_print_time("UPDATE_XYZ_FULL", MBXT_UPDATE_XYZ_FULL, t); + mbxt_print_time("ACCUMULATE_F_FULL", MBXT_ACCUMULATE_F_FULL, t); + + mbxt_print_time("INIT_LOCAL", MBXT_INIT_LOCAL, t); + mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_UPDATE_XYZ_LOCAL, t); + mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_ACCUMULATE_F_LOCAL, t); + + if (screen) { + fprintf(screen, "\n\n[MBX] Electrostatics Summary\n"); + fprintf(screen, "[MBX] kernel tmin tavg tmax count %%total\n"); + fprintf(screen, "[MBX] -----------------------------------------------------------------------------------\n"); + } + if (logfile) { + fprintf(logfile, "\n\n[MBX] Electrostatics Summary\n"); + fprintf(logfile, + "[MBX] kernel tmin tavg tmax count %%total\n"); + fprintf(logfile, "[MBX] -----------------------------------------------------------------------------------\n"); + } + + mbxt_print_time("ELE_PERMDIP_REAL", MBXT_ELE_PERMDIP_REAL, t); + mbxt_print_time("ELE_PERMDIP_PME", MBXT_ELE_PERMDIP_PME, t); + + mbxt_print_time("ELE_DIPFIELD_REAL", MBXT_ELE_DIPFIELD_REAL, t); + mbxt_print_time("ELE_DIPFIELD_PME", MBXT_ELE_DIPFIELD_PME, t); + + mbxt_print_time("ELE_GRAD_REAL", MBXT_ELE_GRAD_REAL, t); + mbxt_print_time("ELE_GRAD_PME", MBXT_ELE_GRAD_PME, t); + mbxt_print_time("ELE_GRAD_FIN", MBXT_ELE_GRAD_FIN, t); + + mbxt_print_time("ELE_PME_SETUP", MBXT_ELE_PME_SETUP, t); + mbxt_print_time("ELE_PME_C", MBXT_ELE_PME_C, t); + mbxt_print_time("ELE_PME_D", MBXT_ELE_PME_D, t); + mbxt_print_time("ELE_PME_E", MBXT_ELE_PME_E, t); + + mbxt_print_time("DISP_PME_SETUP", MBXT_DISP_PME_SETUP, t); + mbxt_print_time("DISP_PME_E", MBXT_DISP_PME_E, t); + + mbxt_print_time("ELE_COMM_REVFOR", MBXT_ELE_COMM_REVFOR, t); + mbxt_print_time("ELE_COMM_REVSET", MBXT_ELE_COMM_REVSET, t); + mbxt_print_time("ELE_COMM_REV", MBXT_ELE_COMM_REV, t); + mbxt_print_time("ELE_COMM_FORSET", MBXT_ELE_COMM_FORSET, t); + mbxt_print_time("ELE_COMM_FOR", MBXT_ELE_COMM_FOR, t); +} + +/* ---------------------------------------------------------------------- + Helper functions for monomers +------------------------------------------------------------------------- */ + +int FixMBX::get_num_atoms_per_monomer(char *name, bool &inc_e) { + int na; + inc_e = false; + + if (strcmp("h2o", name) == 0) + na = 3; + else if (strcmp("li+", name) == 0) + na = 1; + else if (strcmp("na+", name) == 0) + na = 1; + else if (strcmp("k+", name) == 0) + na = 1; + else if (strcmp("rb+", name) == 0) + na = 1; + else if (strcmp("cs+", name) == 0) + na = 1; + else if (strcmp("dp1", name) == 0) { + na = 1; + inc_e = true; + } else if (strcmp("f-", name) == 0) + na = 1; + else if (strcmp("cl-", name) == 0) + na = 1; + else if (strcmp("br-", name) == 0) + na = 1; + else if (strcmp("i-", name) == 0) + na = 1; + else if (strcmp("co2", name) == 0) + na = 3; + else if (strcmp("ch4", name) == 0) + na = 5; + else if (strcmp("he", name) == 0) + na = 1; + else if (strcmp("ar", name) == 0) + na = 1; + else if (strcmp("h2", name) == 0) + na = 2; + else if (strcmp("n2o5", name) == 0) + na = 7; + else if (strcmp("so4a", name) == 0) + na = 5; + else if (strcmp("co3a", name) == 0) + na = 4; + else if (strcmp("no3a", name) == 0) + na = 4; + else if (strcmp("dp2", name) == 0) + na = 2; + else + error->one(FLERR, "Unsupported molecule type in MBX"); + + return na; +} + +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- */ + +int FixMBX::get_include_monomer(char *name, int anchor, bool &inc, bool &inc_e) { + inc = true; + inc_e = false; + int na = get_num_atoms_per_monomer(name, inc_e); + + for (int ii = 1; ii < na; ii++) { + if (atom->map(anchor + ii) < 0) { + inc = false; + break; + } + } + +#ifndef _DEBUG_EFIELD + if (strcmp("dp1", name) == 0) { + inc = false; + inc_e = true; + } +#endif + + return na; +} + +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- */ + +void FixMBX::add_monomer_atom_types(char *name, std::vector &n) { + if (strcmp("h2o", name) == 0) { + n.push_back("O"); + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("li+", name) == 0) { + n.push_back("Li"); + } else if (strcmp("na+", name) == 0) { + n.push_back("Na"); + } else if (strcmp("k+", name) == 0) { + n.push_back("K"); + } else if (strcmp("rb+", name) == 0) { + n.push_back("Rb"); + } else if (strcmp("cs+", name) == 0) { + n.push_back("Cs"); +#ifdef _DEBUG_EFIELD + } else if (strcmp("dp1", name) == 0) { + n.push_back("X"); +#endif + } else if (strcmp("f-", name) == 0) { + n.push_back("F"); + } else if (strcmp("cl-", name) == 0) { + n.push_back("Cl"); + } else if (strcmp("br-", name) == 0) { + n.push_back("Br"); + } else if (strcmp("i-", name) == 0) { + n.push_back("I"); + } else if (strcmp("he", name) == 0) { + n.push_back("He"); + } else if (strcmp("co2", name) == 0) { + n.push_back("C"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("ch4", name) == 0) { + n.push_back("C"); + n.push_back("H"); + n.push_back("H"); + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("ar", name) == 0) { + n.push_back("Ar"); + } else if (strcmp("h2", name) == 0) { + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("n2o5", name) == 0) { + n.push_back("O"); + n.push_back("N"); + n.push_back("N"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("so4a", name) == 0) { + n.push_back("S"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("co3a", name) == 0) { + n.push_back("C"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("no3a", name) == 0) { + n.push_back("N"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("dp2", name) == 0) { + n.push_back("X"); + n.push_back("X"); + } +} diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h new file mode 100644 index 00000000000..388a93bc2e7 --- /dev/null +++ b/src/MBX/fix_mbx.h @@ -0,0 +1,213 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(mbx, FixMBX) + +#else + +#ifndef LMP_FIX_MBX_H +#define LMP_FIX_MBX_H + +#include "fix.h" + +// MBX + +#include "bblock/system.h" + +enum { + MBXT_INIT = 0, + MBXT_UPDATE_XYZ, + MBXT_INIT_FULL, + MBXT_UPDATE_XYZ_FULL, + MBXT_INIT_LOCAL, + MBXT_UPDATE_XYZ_LOCAL, + MBXT_E1B, + MBXT_E2B_LOCAL, + MBXT_E2B_GHOST, + MBXT_E3B_LOCAL, + MBXT_E3B_GHOST, + MBXT_E4B_LOCAL, + MBXT_E4B_GHOST, + MBXT_DISP, + MBXT_DISP_PME, + MBXT_BUCK, + MBXT_ELE, + MBXT_ACCUMULATE_F, + MBXT_ACCUMULATE_F_FULL, + MBXT_ACCUMULATE_F_LOCAL, + + MBXT_ELE_PERMDIP_REAL, + MBXT_ELE_PERMDIP_PME, + + MBXT_ELE_DIPFIELD_REAL, + MBXT_ELE_DIPFIELD_PME, + + MBXT_ELE_GRAD_REAL, + MBXT_ELE_GRAD_PME, + MBXT_ELE_GRAD_FIN, + + MBXT_ELE_COMM_REVFOR, + MBXT_ELE_COMM_REVSET, + MBXT_ELE_COMM_REV, + MBXT_ELE_COMM_FORSET, + MBXT_ELE_COMM_FOR, + + MBXT_ELE_PME_SETUP, + MBXT_ELE_PME_C, + MBXT_ELE_PME_D, + MBXT_ELE_PME_E, + + MBXT_DISP_PME_SETUP, + MBXT_DISP_PME_E, + + MBXT_NUM_TIMERS +}; + +namespace LAMMPS_NS { + +class FixMBX : public Fix { + friend class PairMBX; + + public: + FixMBX(class LAMMPS *, int, char **); + ~FixMBX(); + int setmask(); + virtual void post_constructor(); + virtual void init(); + virtual void init_storage(); + void setup(int); + void min_setup(int); + virtual void setup_post_neighbor(); + virtual void post_neighbor(); + void setup_pre_force(int); + virtual void pre_force(int); + + void min_setup_pre_force(int); + void min_pre_force(int); + + void setup_pre_exchange(); + void pre_exchange(); + + void post_force(int); + + protected: + class PairMBX *pair_mbx; // pointer to MBX pair_style + + bblock::System *ptr_mbx; // pointer to MBX object + bblock::System *ptr_mbx_full; // pointer to MBX object for full system + bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms + + int me, nprocs; + bigint ngroup; + + bool mbx_mpi_enabled; + bool mbx_aspc_enabled; + bool print_dipoles; + + bool first_step; + bool has_gcmc; + + int use_json; + char *json_file; + std::string json_settings; + + int print_settings; + + int num_mol_types; // # of unique molecule types + int num_molecules; // total # of molecules + // int *num_mols; // array of # of molecules of each type + int *num_atoms_per_mol; // array of # of atoms per molecule for each type + int *lower_atom_type_index_in_mol; // array with the lowest atom type index in the monomer + int *higher_atom_type_index_in_mol; // array with the highest atom type index in the monomer + int **order_in_mol; // array wuith the atom order for each monomer + // tagint *mol_offset; // array of atom count per molecule prefix sum + char **mol_names; // array of molecule names + + int *mol_type; // per-atom array of molecule type + int *mol_anchor; // per-atom array 1/0 if anchor atom of a molecule + int *mol_order; // per-atom array 1/2/3/4... with position of atom in molecule + int *mol_local; // per-molecule array 1/0 if molecule has at least one local particle + + int mbx_num_atoms, mbx_num_ext; + int mbx_num_atoms_full, mbx_num_ext_full; + int mbx_num_atoms_local, mbx_num_ext_local; + + int *mbxt_count; + double *mbxt_time; + double *mbxt_time_start; + double mbxt_initial_time; + void mbxt_start(int); + void mbxt_stop(int); + void mbxt_write_summary(); + void mbxt_print_time(const char *, int, double *); + + int aspc_order; + int aspc_num_hist; + int aspc_max_num_hist; + int aspc_per_atom_size; + double **aspc_dip_hist; + + int aspc_step; + int aspc_step_reset; + + double **mbx_dip; + + // rank 0's copy of all atoms in simulation cell + + int *mol_anchor_full; + int *mol_type_full; + double **x_full; + double **f_full; + double **f_local; + tagint *tag_full; + int *atom_map_full; + int *nlocal_rank; + int *nlocal_disp; + int *nlocal_rank3; + int *nlocal_disp3; + + void mbx_init(); + void mbx_init_full(); + void mbx_init_local(); + + void mbx_update_xyz(); + void mbx_update_xyz_full(); + void mbx_update_xyz_local(); + + void mbx_fill_system_information_from_atom(); + + void mbx_init_dipole_history_local(); + + void mbx_get_dipoles_local(); + + int get_num_atoms_per_monomer(char *, bool &); + int get_include_monomer(char *, int, bool &, bool &); + void add_monomer_atom_types(char *, std::vector &); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + virtual double memory_usage(); + virtual void grow_arrays(int); + virtual void copy_arrays(int, int, int); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(int, double *); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp new file mode 100644 index 00000000000..ed87b32669b --- /dev/null +++ b/src/MBX/pair_mbx.cpp @@ -0,0 +1,999 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: +------------------------------------------------------------------------- */ + +#include "pair_mbx.h" +#include +#include +#include +#include "atom.h" +#include "comm.h" +#include "fix.h" +#include "force.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +#include "domain.h" + +//#define _DEBUG +//#define _DEBUG_VIRIAL + +//#define _DEBUG_EFIELD + +// subject for removal +// Systems::DispersionPME() +// Systems::ElectrostaticsMPI() + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) { + respa_enable = 1; + restartinfo = 0; + no_virial_fdotr_compute = 1; + + mbx_total_energy = 0; + + me = comm->me; + + // energy terms available to pair compute + + nextra = 22; + pvector = new double[nextra]; +} + +/* ---------------------------------------------------------------------- */ + +PairMBX::~PairMBX() { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } + + delete[] pvector; +} + +/* ---------------------------------------------------------------------- */ + +void PairMBX::compute(int eflag, int vflag) { +#ifdef _DEBUG + MPI_Barrier(world); + printf("[MBX] (%i) Inside pair compute()\n", me); +#endif + + ev_init(eflag, vflag); + + // compute energy+gradients in parallel + + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; // compute terms in parallel + bblock::System *ptr_mbx_full = fix_mbx->ptr_mbx_full; // compute term on rank 0 + bblock::System *ptr_mbx_local = fix_mbx->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains + + bool mbx_parallel = fix_mbx->mbx_mpi_enabled; + + double mbx_e2b_local, mbx_e2b_ghost; + double mbx_e3b_local, mbx_e3b_ghost; + double mbx_e4b_local, mbx_e4b_ghost; + double mbx_disp_real, mbx_disp_pme; + + // compute energy + + mbx_e1b = 0.0; + mbx_e2b = 0.0; + mbx_e3b = 0.0; + mbx_e4b = 0.0; + + mbx_e2b_local = 0.0; + mbx_e2b_ghost = 0.0; + mbx_e3b_local = 0.0; + mbx_e3b_ghost = 0.0; + mbx_e4b_local = 0.0; + mbx_e4b_ghost = 0.0; + + mbx_disp_real = 0.0; + mbx_disp_pme = 0.0; + + mbx_disp = 0.0; + mbx_buck = 0.0; + mbx_ele = 0.0; + + for (int i = 0; i < 6; ++i) mbx_virial[i] = 0.0; + + if (fix_mbx->mbx_num_atoms > 0) { +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing E1B\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_E1B); + mbx_e1b = ptr_mbx->OneBodyEnergy(true); + fix_mbx->mbxt_stop(MBXT_E1B); + accumulate_f(false); + +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing E2B\n", me); +#endif + + // fix_mbx->mbxt_start(MBXT_E2B_LOCAL); + // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E2B_LOCAL); + // accumulate_f(false); + mbx_e2b_local = 0.0; + + fix_mbx->mbxt_start(MBXT_E2B_GHOST); + mbx_e2b_ghost = ptr_mbx->TwoBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E2B_GHOST); + accumulate_f_all(false); + + mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; + +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing E3B\n", me); +#endif + + // fix_mbx->mbxt_start(MBXT_E3B_LOCAL); + // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E3B_LOCAL); + // accumulate_f(false); + mbx_e3b_local = 0.0; + + fix_mbx->mbxt_start(MBXT_E3B_GHOST); + mbx_e3b_ghost = ptr_mbx->ThreeBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E3B_GHOST); + accumulate_f_all(false); + + mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; + +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing E4B\n", me); +#endif + + // fix_mbx->mbxt_start(MBXT_E4B_LOCAL); + // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E4B_LOCAL); + // accumulate_f(false); + mbx_e4b_local = 0.0; + + fix_mbx->mbxt_start(MBXT_E4B_GHOST); + mbx_e4b_ghost = ptr_mbx->FourBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E4B_GHOST); + accumulate_f_all(false); + + mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; + +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing buck\n", me); +#endif + +#ifdef TTMNRG + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = ptr_mbx->Buckingham(true, true); + fix_mbx->mbxt_stop(MBXT_BUCK); + accumulate_f(false); +#else + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = 0.0; + fix_mbx->mbxt_stop(MBXT_BUCK); +#endif + } + + if (mbx_parallel) { +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing electrostatics parallel\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_ELE); + mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); + fix_mbx->mbxt_stop(MBXT_ELE); + accumulate_f_local(true); + + } else { +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing electrostatics serial\n", me); +#endif + + // compute energy+gradients in serial on rank 0 for full system + + fix_mbx->mbxt_start(MBXT_ELE); + if (comm->me == 0) mbx_ele = ptr_mbx_full->Electrostatics(true); + fix_mbx->mbxt_stop(MBXT_ELE); + accumulate_f_full(true); + } + + if (mbx_parallel) { +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing disp parallel\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_DISP); + mbx_disp_real = + ptr_mbx_local->Dispersion(true, true); // computes real-space with local-local & local-ghost pairs + fix_mbx->mbxt_stop(MBXT_DISP); + accumulate_f_local(false); + + fix_mbx->mbxt_start(MBXT_DISP_PME); + mbx_disp_pme = ptr_mbx_local->DispersionPMElocal(true, true); // computes PME-space with local-local & local-ghost pairs + fix_mbx->mbxt_stop(MBXT_DISP_PME); + accumulate_f_local(false); + + } else { +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing disp serial\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_DISP); + if (comm->me == 0) mbx_disp_real = ptr_mbx_full->Dispersion(true); // compute full dispersion on rank 0 + fix_mbx->mbxt_stop(MBXT_DISP); + accumulate_f_full(false); + } + + mbx_disp = mbx_disp_real + mbx_disp_pme; + + mbx_total_energy = mbx_e1b + mbx_e2b + mbx_disp + mbx_buck + mbx_e3b + mbx_e4b + mbx_ele; + + for (int i = 0; i < 6; ++i) virial[i] += mbx_virial[i]; + + // save total energy from mbx as vdwl + + if (evflag) { + eng_vdwl = mbx_total_energy; + + // generally useful + + pvector[0] = mbx_e1b; + pvector[1] = mbx_e2b; + pvector[2] = mbx_e3b; + pvector[3] = mbx_e4b; + pvector[4] = mbx_disp; + pvector[5] = mbx_buck; + pvector[6] = mbx_ele; + pvector[7] = mbx_total_energy; + + // for debugging + + pvector[8] = mbx_e2b_local; + pvector[9] = mbx_e2b_ghost; + pvector[10] = mbx_e3b_local; + pvector[11] = mbx_e3b_ghost; + pvector[12] = mbx_e4b_local; + pvector[13] = mbx_e4b_ghost; + pvector[14] = mbx_disp_real; + pvector[15] = mbx_disp_pme; + + // for comparison with MBX + + pvector[16] = mbx_virial[0]; + pvector[17] = mbx_virial[1]; + pvector[18] = mbx_virial[2]; + pvector[19] = mbx_virial[3]; + pvector[20] = mbx_virial[4]; + pvector[21] = mbx_virial[5]; + } + +#ifdef _DEBUG_VIRIAL + // debug output + + double e1 = 0.0; + double e2l = 0.0; + double e2g = 0.0; + double e3l = 0.0; + double e3g = 0.0; + double e4l = 0.0; + double e4g = 0.0; + double edr = 0.0; + double edp = 0.0; + double eb = 0.0; + double ee = 0.0; + + double v[6]; + + MPI_Reduce(&mbx_e1b, &e1, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e2b_local, &e2l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e2b_ghost, &e2g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e3b_local, &e3l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e3b_ghost, &e3g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e4b_local, &e4l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e4b_ghost, &e4g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_disp_real, &edr, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_disp_pme, &edp, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_buck, &eb, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_ele, &ee, 1, MPI_DOUBLE, MPI_SUM, 0, world); + + MPI_Reduce(&virial[0], &v[0], 6, MPI_DOUBLE, MPI_SUM, 0, world); + + double etot = e1 + e2l + e2g + e3l + e3g + e4l + e4g + edr + edp + eb + ee; + + printf("(%i) virial= %f %f %f %f %f %f\n", me, virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); + + if (comm->me == 0) { + printf("mbx_e1b= %f Parallel\n", e1); + printf("mbx_e2b= %f (%f, %f) Parallel\n", e2l + e2g, e2l, e2g); + printf("mbx_e3b= %f (%f, %f) Parallel\n", e3l + e3g, e3l, e3g); + printf("mbx_e4b= %f (%f, %f) Parallel\n", e4l + e4g, e4l, e4g); + printf("mbx_disp= %f (%f, %f) Parallel\n", edr + edp, edr, edp); + printf("mbx_buck= %f Parallel\n", mbx_buck); + printf("mbx_ele= %f Parallel\n", mbx_ele); + printf("mbx_total= %f\n", etot); + + printf("virial= %f %f %f %f %f %f\n", v[0], v[1], v[2], v[3], v[4], v[5]); + } +#endif + +#ifdef _DEBUG + printf("[MBX] (%i) Leaving pair compute()\n", me); +#endif +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMBX::allocate() { + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + + memory->create(cut, n + 1, n + 1, "pair:cut"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMBX::settings(int narg, char **arg) { + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMBX::coeff(int narg, char **arg) { + if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + + double cut_one = cut_global; + if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairMBX::init_style() { + // request regular or rRESPA neighbor list + + int irequest; + int respa = 0; + + if (update->whichflag == 1 && strstr(update->integrate_style, "respa")) { + if (((Respa *)update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *)update->integrate)->level_middle >= 0) respa = 2; + } + + // currently request neighbor list, but we don't use it for anything... + + irequest = neighbor->request(this, instance_me); + + // find id of MBX fix; ensure only one is found + + fix_mbx = NULL; + int ifix = -1; + for (int i = 0; i < modify->nfix; ++i) + if (strcmp(modify->fix[i]->style, "mbx") == 0) { + if (ifix == -1) + ifix = i; + else + error->all(FLERR, "Only one MBX fix instance allowed to be active"); + } + if (ifix < 0) error->all(FLERR, "Fix MBX not found"); + + fix_mbx = (FixMBX *)modify->fix[ifix]; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMBX::init_one(int i, int j) { + if (setflag[i][j] == 0) cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMBX::write_data(FILE *fp) {} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMBX::write_data_all(FILE *fp) {} + +/* ---------------------------------------------------------------------- */ + +void *PairMBX::extract(const char *str, int &dim) { + dim = 2; + // if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + // if (strcmp(str,"sigma") == 0) return (void *) sigma; + return NULL; +} + +/* ---------------------------------------------------------------------- + update forces with MBX contribution +------------------------------------------------------------------------- */ + +void PairMBX::accumulate_f(bool include_ext) { +#ifdef _DEBUG + printf("[MBX] (%i) Inside pair accumulate_f()\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + + const int nlocal = atom->nlocal; + double **f = atom->f; + + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; + + std::vector grads = ptr_mbx->GetRealGrads(); + + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + + // accumulate forces on local particles + // -- forces on ghost particles ignored/not needed + // -- should use a map created from earlier loop loading particles into mbx + + int indx = 0; + int indx_ext = 0; + + for (int i = 0; i < nlocal; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; + + // to be replaced with integer comparison + + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; + + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } +#ifndef _DEBUG_EFIELD + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; +#endif + } + + } // if(anchor) + } + + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz + + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); + + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; + +#ifdef _DEBUG_VIRIAL + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], + mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); +#endif + } + + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + +#ifdef _DEBUG + printf("[MBX] (%i) Leaving pair accumulate_f()\n", me); +#endif +} + +/* ---------------------------------------------------------------------- + update forces with MBX contribution +------------------------------------------------------------------------- */ + +void PairMBX::accumulate_f_all(bool include_ext) { +#ifdef _DEBUG + printf("[MBX] (%i) Inside pair accumulate_f_all()\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + double **f = atom->f; + + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; + + std::vector grads = ptr_mbx->GetRealGrads(); + + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + + // accumulate forces on local + ghost particles + // -- should use a map created from earlier loop loading particles into mbx + + int indx = 0; + int indx_ext = 0; + + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; + + // to be replaced with integer comparison + + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; + + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } +#ifndef _DEBUG_EFIELD + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; +#endif + } + + } // if(anchor) + } + + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz + + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); + + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; + +#ifdef _DEBUG_VIRIAL + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], + mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); +#endif + } + + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + +#ifdef _DEBUG + printf("[MBX] (%i) Leaving pair accumulate_f_all()\n", me); +#endif +} + +/* ---------------------------------------------------------------------- + update forces with MBX contribution +------------------------------------------------------------------------- */ + +void PairMBX::accumulate_f_local(bool include_ext) { +#ifdef _DEBUG + printf("[MBX] (%i) Inside pair accumulate_f_local()\n", me); +#endif + + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); + + bblock::System *ptr_mbx = fix_mbx->ptr_mbx_local; + + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + double **f = atom->f; + + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_local = fix_mbx->mol_local; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; + + std::vector grads = ptr_mbx->GetRealGrads(); + + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext_local * 3, 0.0); + + // accumulate forces on monomers with at least one local particle + // -- forces on ghost particles ignored/not needed ?? + // -- should use a map created from earlier loop loading particles into mbx + + int indx = 0; + int indx_ext = 0; + + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; + + // to be replaced with integer comparison + + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; + + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } +#ifndef _DEBUG_EFIELD + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; +#endif + } + + } // if(anchor) + } + + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz + + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); + + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; + +#ifdef _DEBUG_VIRIAL + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], + mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); +#endif + } + + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); + +#ifdef _DEBUG + printf("[MBX] (%i) Leaving pair accumulate_f_local()\n", me); +#endif +} + +/* ---------------------------------------------------------------------- + update forces with MBX contribution from full system +------------------------------------------------------------------------- */ + +void PairMBX::accumulate_f_full(bool include_ext) { + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_FULL); + +#ifdef _DEBUG + printf("[MBX] (%i) Inside pair accumulate_f_full()\n", me); +#endif + + // master rank retrieves forces + + double **f_full = fix_mbx->f_full; + + if (comm->me == 0) { + bblock::System *ptr_mbx = fix_mbx->ptr_mbx_full; + + const int natoms = atom->natoms; + + const int *const mol_anchor_full = fix_mbx->mol_anchor_full; + const int *const mol_type_full = fix_mbx->mol_type_full; + const tagint *const tag_full = fix_mbx->tag_full; + const int *const atom_map_full = fix_mbx->atom_map_full; + char **mol_names = fix_mbx->mol_names; + + std::vector grads = ptr_mbx->GetRealGrads(); + + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext_full * 3, 0.0); + + // accumulate forces on local particles + // -- forces on ghost particles ignored/not needed + // -- should use a map created from earlier loop loading particles into mbx + + int indx = 0; + int indx_ext = 0; + + for (int i = 0; i < natoms; ++i) { + if (mol_anchor_full[i]) { + const int mtype = mol_type_full[i]; + + bool is_ext = false; + + // to be replaced with integer comparison + + int na = fix_mbx->get_num_atoms_per_monomer(mol_names[mtype], is_ext); + +#ifndef _DEBUG_EFIELD + if (is_ext) { + f_full[i][0] -= grads_ext[indx_ext++]; + f_full[i][1] -= grads_ext[indx_ext++]; + f_full[i][2] -= grads_ext[indx_ext++]; + } else { +#endif + tagint anchor = tag_full[i]; + + for (int j = 0; j < na; ++j) { + const int ii = atom_map_full[anchor + j]; + f_full[ii][0] = -grads[indx++]; + f_full[ii][1] = -grads[indx++]; + f_full[ii][2] = -grads[indx++]; + } +#ifndef _DEBUG_EFIELD + } +#endif + + } // if(anchor) + } + + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz + + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); + + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; + +#ifdef _DEBUG_VIRIAL + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], + mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], + virial[5]); +#endif + } + + } // if(me == 0) + + // scatter forces to other ranks + + const int nlocal = atom->nlocal; + double **f_local = fix_mbx->f_local; + + MPI_Scatterv(&(f_full[0][0]), fix_mbx->nlocal_rank3, fix_mbx->nlocal_disp3, MPI_DOUBLE, &(f_local[0][0]), + nlocal * 3, MPI_DOUBLE, 0, world); + + // all ranks accumulate forces into their local arrays + + double **f = atom->f; + for (int i = 0; i < nlocal; ++i) { + f[i][0] += f_local[i][0]; + f[i][1] += f_local[i][1]; + f[i][2] += f_local[i][2]; + } + + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_FULL); + +#ifdef _DEBUG + printf("[MBX] (%i) Leaving pair accumulate_f_full()\n", me); +#endif +} + +/* ---------------------------------------------------------------------- + Helper functions for monomers + + This helper function could be merged with FixMBX::get_num_atoms_per_monomer() + -- argument inc_e is only needed by PairMBX instance +------------------------------------------------------------------------- */ +/* +int PairMBX::get_num_atoms_per_monomer(char *name, bool &inc_e) { + int na; + inc_e = false; + + if (strcmp("h2o", name) == 0) + na = 3; + else if (strcmp("li+", name) == 0) + na = 1; + else if (strcmp("na+", name) == 0) + na = 1; + else if (strcmp("k+", name) == 0) + na = 1; + else if (strcmp("rb+", name) == 0) + na = 1; + else if (strcmp("cs+", name) == 0) + na = 1; + else if (strcmp("dp1", name) == 0) { + na = 1; + inc_e = true; + } else if (strcmp("f-", name) == 0) + na = 1; + else if (strcmp("cl-", name) == 0) + na = 1; + else if (strcmp("br-", name) == 0) + na = 1; + else if (strcmp("i-", name) == 0) + na = 1; + else if (strcmp("co2", name) == 0) + na = 3; + else if (strcmp("ch4", name) == 0) + na = 5; + else if (strcmp("he", name) == 0) + na = 1; + else + error->one(FLERR, "Unsupported molecule type in MBX"); + +#ifdef _DEBUG + int _na = fix_mbx->get_num_atoms_per_monomer(name); + if (na != _na) error->one(FLERR, "Atom count mismatch in get_include_monomer()"); +#endif + + return na; +} +*/ +/* ---------------------------------------------------------------------- + This helper function could be merged with FixMBX::get_include_monomer() + -- arguments inc_m and inc_e are only needed by PairMBX instance +------------------------------------------------------------------------- */ +/* +int PairMBX::get_include_monomer(char *name, int anchor, bool &inc_m, bool &inc_e) { + int na; + inc_m = true; + inc_e = false; + + if (strcmp("h2o", name) == 0) { + na = 3; + const int ii1 = atom->map(anchor + 1); + const int ii2 = atom->map(anchor + 2); + if ((ii1 < 0) || (ii2 < 0)) inc_m = false; + } else if (strcmp("li+", name) == 0) + na = 1; + else if (strcmp("na+", name) == 0) + na = 1; + else if (strcmp("k+", name) == 0) + na = 1; + else if (strcmp("rb+", name) == 0) + na = 1; + else if (strcmp("cs+", name) == 0) + na = 1; + else if (strcmp("dp1", name) == 0) { + na = 1; +#ifndef _DEBUG_EFIELD + inc_m = false; + inc_e = true; +#endif + } else if (strcmp("f-", name) == 0) + na = 1; + else if (strcmp("cl-", name) == 0) + na = 1; + else if (strcmp("br-", name) == 0) + na = 1; + else if (strcmp("i-", name) == 0) + na = 1; + else if (strcmp("he", name) == 0) + na = 1; + else if (strcmp("co2", name) == 0) { + na = 3; + const int ii1 = atom->map(anchor + 1); + const int ii2 = atom->map(anchor + 2); + if ((ii1 < 0) || (ii2 < 0)) inc_m = false; + } else if (strcmp("ch4", name) == 0) { + na = 5; + const int ii1 = atom->map(anchor + 1); + const int ii2 = atom->map(anchor + 2); + const int ii3 = atom->map(anchor + 3); + const int ii4 = atom->map(anchor + 4); + if ((ii1 < 0) || (ii2 < 0) || (ii3 < 0) || (ii4 < 0)) inc_m = false; + } + + // check if na matches output from get_num_atoms_per_monomer() +#ifdef _DEBUG + bool _dummy = false; + int _na = get_num_atoms_per_monomer(name, _dummy); + if (na != _na) error->one(FLERR, "Atom count mismatch in get_include_monomer()"); +#endif + + return na; +} +*/ diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h new file mode 100644 index 00000000000..c3489c20cc3 --- /dev/null +++ b/src/MBX/pair_mbx.h @@ -0,0 +1,98 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mbx, PairMBX) + +#else + +#ifndef LMP_PAIR_MBX_H +#define LMP_PAIR_MBX_H + +#include "pair.h" +#include "fix_mbx.h" + +// MBX + +#include "bblock/system.h" + +namespace LAMMPS_NS { + +class PairMBX : public Pair { + friend FixMBX; // accesses cut_global + + public: + PairMBX(class LAMMPS *); + virtual ~PairMBX(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + double cut_global; + double **cut; + + int me; + + FixMBX *fix_mbx; // owner of MBX objects + + int nmolecule; // # of molecules in system (would break if number of molecules can change) + + double mbx_e1b; + double mbx_e2b; + double mbx_e3b; + double mbx_e4b; + double mbx_disp; + double mbx_buck; + double mbx_ele; + double mbx_total_energy; + + double mbx_virial[6]; + + virtual void allocate(); + + void accumulate_f(bool); + void accumulate_f_all(bool); // local + ghost + void accumulate_f_full(bool); + void accumulate_f_local(bool); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + + /* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Incorrect args for pair coefficients + + Self-explanatory. Check the input script or data file. + + E: Pair cutoff < Respa interior cutoff + + One or more pairwise cutoffs are too short to use with the specified + rRESPA cutoffs. + + */ From 44582c98c5fb949494c945a04e24cb006a583ba7 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 11 Feb 2025 11:29:22 -0800 Subject: [PATCH 002/113] Disabled optimizations --- cmake/Modules/Packages/MBX.cmake | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index b4a2de4b3b5..ba07ff8ebb3 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -85,6 +85,7 @@ if(DOWNLOAD_MBX) --prefix= ${MBX_CONFIG_MPI} ${MBX_CONFIG_OMP} + --disable-optimization CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} CPPFLAGS=${MBX_CONFIG_CPP} From 408711449c7f878f49856c788d5abcdfe028fce6 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 16 Jul 2025 10:52:29 -0700 Subject: [PATCH 003/113] Initial MBX plugin documentation --- cmake/Modules/Packages/MBX.cmake | 4 +-- doc/src/fix_mbx.rst | 43 ++++++++++++++++++++++++++++++++ doc/src/pair_mbx.rst | 10 ++++++++ 3 files changed, 55 insertions(+), 2 deletions(-) create mode 100644 doc/src/fix_mbx.rst create mode 100644 doc/src/pair_mbx.rst diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index ba07ff8ebb3..bd03d8807a5 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -1,5 +1,5 @@ -# MBX support for MBX package -# Based off of MBX.cmake +# MBX v1.3.0+ support for MBX package +# Based off of PLUMED.cmake # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW if(POLICY CMP0135) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst new file mode 100644 index 00000000000..18183322a49 --- /dev/null +++ b/doc/src/fix_mbx.rst @@ -0,0 +1,43 @@ +.. index:: fix mbx + + fix mbx command + =============== + + Syntax + """""" + + .. code-block:: LAMMPS + fix ID group-ID mbx + +* ID, group-ID are documented in :doc:`fix ` command + + + + + + + + +Restrictions +"""""""""""" + +This fix is part of the MBX package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This fix also relies on the +presence of pair_mbx command + +There can only be one fix mbx command active at a time. + + + + +Related commands +"""""""""""""""" + +:doc:`pair mbx ` + +Default +""""""" + + +----------- \ No newline at end of file diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst new file mode 100644 index 00000000000..304f7ec8bdd --- /dev/null +++ b/doc/src/pair_mbx.rst @@ -0,0 +1,10 @@ +.. index:: pair_style mbx + +pair_style mbx command +====================== + +Syntax +"""""" + +..code-block:: LAMMPS + pair_style mbx args \ No newline at end of file From 08c1d07bc467c7e91789583e5cb68dae08451088 Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Thu, 17 Jul 2025 14:16:36 -0700 Subject: [PATCH 004/113] Update MBX version to 1.3.0 --- cmake/Modules/Packages/MBX.cmake | 23 ++++++++++------------- doc/src/pair_mbx.rst | 2 +- 2 files changed, 11 insertions(+), 14 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index bd03d8807a5..95bbd4fef29 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -14,27 +14,25 @@ if(BUILD_MPI) set(MBX_CONFIG_MPI "--enable-mpi") set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - set(MBX_CONFIG_CPP "-I ${MPI_CXX_INCLUDE_PATH}") + set(MBX_CONFIG_CPPFLAGS "-I ${MPI_CXX_INCLUDE_PATH}") # set(MBX_CONFIG_LIB "${MPI_CXX_LIBRARIES}") # set(MBX_CONFIG_DEP "") else() set(MBX_CONFIG_MPI "--disable-mpi") set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - set(MBX_CONFIG_CPP "") + set(MBX_CONFIG_CPPFLAGS "") # set(MBX_CONFIG_LIB "") # set(MBX_CONFIG_DEP "") -endif() -if(BUILD_OMP) - set(MBX_CONFIG_OMP "--enable-openmp") -else() - set(MBX_CONFIG_OMP "--disable-openmp") + + + endif() -set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.2.0.tar.gz" +set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.3.0.tar.gz" CACHE STRING "URL for MBX tarball") -set(MBX_MD5 "2b4eafaa4053d923bef13d0aff4586cb" CACHE STRING "MD5 checksum of MBX tarball") +set(MBX_MD5 "7cfbf221f9c249c364c7f47769d0d768" CACHE STRING "MD5 checksum of MBX tarball") mark_as_advanced(MBX_URL) mark_as_advanced(MBX_MD5) @@ -74,7 +72,7 @@ if(DOWNLOAD_MBX) message(STATUS "MBX_CONFIG_MPI: ${MBX_CONFIG_MPI}") message(MBX_CONFIG_CXX: ${MBX_CONFIG_CXX}) - message(CPPFLAGS: ${MBX_CONFIG_CPP}) + message(CPPFLAGS: ${MBX_CONFIG_CPPFLAGS}) include(ExternalProject) ExternalProject_Add(mbx_build @@ -84,11 +82,10 @@ if(DOWNLOAD_MBX) CONFIGURE_COMMAND autoreconf -fi && /configure --prefix= ${MBX_CONFIG_MPI} - ${MBX_CONFIG_OMP} - --disable-optimization + --disable-optimization # TODO Remove before accepting PR CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} - CPPFLAGS=${MBX_CONFIG_CPP} + CPPFLAGS=${MBX_CONFIG_CPPFLAGS} BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} ) ExternalProject_get_property(mbx_build INSTALL_DIR) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 304f7ec8bdd..3325cbcfb25 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -7,4 +7,4 @@ Syntax """""" ..code-block:: LAMMPS - pair_style mbx args \ No newline at end of file + pair_style mbx args From 418b1b1f7da7b033075b15d8b69cbc7c4a4150de Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Fri, 1 Aug 2025 11:55:17 -0700 Subject: [PATCH 005/113] Updated fix_mbx.cpp to v1.3.0 --- src/MBX/Makefile.mpi_mbx | 139 --------------------------------------- src/MBX/fix_mbx.cpp | 34 +++++++--- src/MBX/fix_mbx.h | 4 +- src/MBX/pair_mbx.cpp | 42 +++++++----- 4 files changed, 55 insertions(+), 164 deletions(-) delete mode 100644 src/MBX/Makefile.mpi_mbx diff --git a/src/MBX/Makefile.mpi_mbx b/src/MBX/Makefile.mpi_mbx deleted file mode 100644 index 6e64f88bb21..00000000000 --- a/src/MBX/Makefile.mpi_mbx +++ /dev/null @@ -1,139 +0,0 @@ -# mpi = MPI with its default compiler - -SHELL = /bin/sh - -ifndef MBX_HOME -$(error "MBX_HOME is not set. Please set it.") -else -$(info "MBX_HOME=$(MBX_HOME)") -endif - -MBX=$(MBX_HOME) -MBX_INC=$(MBX)/include -MBX_LIB=$(MBX)/lib -FFTW=$(FFTW_HOME) - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -# if CXX is undefined, will default to mpicxx -ifeq ($(CXX),) -CXX = mpicxx -endif -ifeq ($(CXX),g++) -CXX = mpicxx -endif - -CXXFLAGS = -g -O3 -fopenmp -std=c++11 $(GITHUB_ACTIONS_MBX_LAMMPS_FLAGS) -CXXFLAGS += -I$(MBX_INC) -CXXFLAGS += -I$(FFTW)/include -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINKFLAGS = -g -O3 -fopenmp -std=c++11 $(GITHUB_ACTIONS_MBX_LAMMPS_FLAGS) -LIB = -LIB += $(MBX_LIB)/libmbx.a -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings, all OPTIONAL -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings -# see possible settings in Section 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 of manual -# can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library - -FFT_INC = -DFFT_FFTW3 -FFT_PATH = -FFT_LIB = -L$(FFTW)/lib -lfftw3 -lfftw3f - -# JPEG and/or PNG library -# see discussion in Section 3.5.4 of manual -# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library - -JPG_INC = -JPG_PATH = -JPG_LIB = - -# --------------------------------------------------------------------- -# build rules and dependencies -# do not edit this section - -include Makefile.package.settings -include Makefile.package - -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) -EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) -EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(CXX) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CXX) $(CXXFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# Compilation rules - -%.o:%.cpp - $(CXX) $(CXXFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -# Individual dependencies - -depend : fastdep.exe $(SRC) - @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 - -fastdep.exe: ../DEPEND/fastdep.c - cc -O -o $@ $< - -sinclude .depend diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 8cdb5ff020f..d9277a4fcb9 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -194,7 +194,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { mol_type = NULL; mol_anchor = NULL; mol_local = NULL; - mol_order = NULL; + // mol_order = NULL; grow_arrays(atom->nmax); @@ -1052,7 +1052,7 @@ void FixMBX::grow_arrays(int nmax) { memory->grow(mol_type, nmax, "fixmbx:mol_type"); memory->grow(mol_anchor, nmax, "fixmbx:mol_anchor"); memory->grow(mol_local, nmax, "fixmbx:mol_local"); - memory->grow(mol_order, nmax, "fixmbx:mol_order"); + //memory->grow(mol_order, nmax, "fixmbx:mol_order"); if (!mbx_mpi_enabled) { memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); @@ -1277,11 +1277,17 @@ void FixMBX::mbx_init() { // make sure cutoffs are consistent - double mbx_cut = ptr_mbx->Get2bCutoff(); + double mbx_cut = ptr_mbx->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); } else { - ptr_mbx->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx->SetRealspaceCutoff(pair_mbx->cut_global); ptr_mbx->SetUpFromJson(); } @@ -1503,11 +1509,17 @@ void FixMBX::mbx_init_local() { // make sure cutoffs are consistent - double mbx_cut = ptr_mbx_local->Get2bCutoff(); + double mbx_cut = ptr_mbx_local->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx_local->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx_local->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx_local->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); } else { - ptr_mbx_local->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx_local->SetRealspaceCutoff(pair_mbx->cut_global); ptr_mbx_local->SetUpFromJson(); } @@ -1752,11 +1764,17 @@ void FixMBX::mbx_init_full() { // make sure cutoffs are consistent - double mbx_cut = ptr_mbx_full->Get2bCutoff(); + double mbx_cut = ptr_mbx_full->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx_full->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx_full->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx_full->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); } else { - ptr_mbx_full->Set2bCutoff(pair_mbx->cut_global); + ptr_mbx_full->SetRealspaceCutoff(pair_mbx->cut_global); ptr_mbx_full->SetUpFromJson(); } diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 388a93bc2e7..a058d953e1f 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -131,13 +131,13 @@ class FixMBX : public Fix { int *num_atoms_per_mol; // array of # of atoms per molecule for each type int *lower_atom_type_index_in_mol; // array with the lowest atom type index in the monomer int *higher_atom_type_index_in_mol; // array with the highest atom type index in the monomer - int **order_in_mol; // array wuith the atom order for each monomer + int **order_in_mol; // array with the atom order for each monomer // tagint *mol_offset; // array of atom count per molecule prefix sum char **mol_names; // array of molecule names int *mol_type; // per-atom array of molecule type int *mol_anchor; // per-atom array 1/0 if anchor atom of a molecule - int *mol_order; // per-atom array 1/2/3/4... with position of atom in molecule + // int *mol_order; // per-atom array 1/2/3/4... with position of atom in molecule int *mol_local; // per-molecule array 1/0 if molecule has at least one local particle int mbx_num_atoms, mbx_num_ext; diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index ed87b32669b..77424fadb6b 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -38,6 +38,8 @@ //#define _DEBUG //#define _DEBUG_VIRIAL +#define TTMNRG + //#define _DEBUG_EFIELD // subject for removal @@ -183,21 +185,6 @@ void PairMBX::compute(int eflag, int vflag) { accumulate_f_all(false); mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; - -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing buck\n", me); -#endif - -#ifdef TTMNRG - fix_mbx->mbxt_start(MBXT_BUCK); - mbx_buck = ptr_mbx->Buckingham(true, true); - fix_mbx->mbxt_stop(MBXT_BUCK); - accumulate_f(false); -#else - fix_mbx->mbxt_start(MBXT_BUCK); - mbx_buck = 0.0; - fix_mbx->mbxt_stop(MBXT_BUCK); -#endif } if (mbx_parallel) { @@ -250,6 +237,31 @@ void PairMBX::compute(int eflag, int vflag) { accumulate_f_full(false); } + + + + if (fix_mbx->mbx_num_atoms > 0) { + +#ifdef _DEBUG + printf("[MBX] (%i) -- Computing buck\n", me); +#endif +#ifdef TTMNRG + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = ptr_mbx->Buckingham(true, true); + fix_mbx->mbxt_stop(MBXT_BUCK); + accumulate_f(false); + + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck += ptr_mbx_local->LennardJones(true, true); + fix_mbx->mbxt_stop(MBXT_BUCK); + accumulate_f_local(false); +#else + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = 0.0; + fix_mbx->mbxt_stop(MBXT_BUCK); +#endif + } + mbx_disp = mbx_disp_real + mbx_disp_pme; mbx_total_energy = mbx_e1b + mbx_e2b + mbx_disp + mbx_buck + mbx_e3b + mbx_e4b + mbx_ele; From 4f407d9a6c8b3ea79d974e732491b13965d04582 Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Fri, 1 Aug 2025 11:55:59 -0700 Subject: [PATCH 006/113] Enabled optimization --- cmake/Modules/Packages/MBX.cmake | 1 - 1 file changed, 1 deletion(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 95bbd4fef29..fc5244578ee 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -82,7 +82,6 @@ if(DOWNLOAD_MBX) CONFIGURE_COMMAND autoreconf -fi && /configure --prefix= ${MBX_CONFIG_MPI} - --disable-optimization # TODO Remove before accepting PR CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} CPPFLAGS=${MBX_CONFIG_CPPFLAGS} From f7d0a1a62dc36e033dfa01ebc96f7c77424eae2a Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Fri, 1 Aug 2025 13:35:47 -0700 Subject: [PATCH 007/113] Performed clang-format --- src/MBX/Install.sh | 71 +- src/MBX/fix_mbx.cpp | 3542 ++++++++++++++++++++++-------------------- src/MBX/fix_mbx.h | 348 ++--- src/MBX/pair_mbx.cpp | 1109 ++++++------- src/MBX/pair_mbx.h | 86 +- 5 files changed, 2638 insertions(+), 2518 deletions(-) diff --git a/src/MBX/Install.sh b/src/MBX/Install.sh index 6b2a0a061be..f7095737a8f 100755 --- a/src/MBX/Install.sh +++ b/src/MBX/Install.sh @@ -1,47 +1,36 @@ -# Install/unInstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -# $1 = file, $2 = file it depends on -action () { - file=$1 - dependency=$2 - - if (test $mode = 0) then # uninstall - rm -f ../$file - echo " uninstalling src/$file" - - elif (test -n "$dependency" && test ! -e ../$dependency) then - echo " ERROR: src/$file missing dependency src/$dependency" - exit 1 - - elif (! cmp -s $file ../$file) then # file is different or missing - if (test $mode = 1) then - echo " installing src/$file" - else - echo " updating src/$file" - fi - cp $file ../ - else - echo " src/$file is unchanged" - fi +#Install / unInstall package files in LAMMPS +#mode = 0 / 1 / 2 for uninstall / install / update +mode = $1 + +#enforce using portable C locale + LC_ALL = C export LC_ALL + +#$1 = file, $2 = file it depends on + action() +{ + file = $1 dependency = $2 + + if (test $mode = 0) then #uninstall rm - + f../ + $file echo " uninstalling src/$file" + + elif (test - n "$dependency" && test !-e../ $dependency) then echo + " ERROR: src/$file missing dependency src/$dependency" exit 1 + + elif (!cmp - s $file../ $file) then #file is different or + missing if (test $mode = 1) then echo " installing src/$file" else echo + " updating src/$file" fi cp $file../ + else echo " src/$file is unchanged" fi } -# list of files and necessary *.h dependencies +#list of files and necessary *.h dependencies -action pair_mbx.h -action pair_mbx.cpp pair_mbx.h +action pair_mbx.h action pair_mbx.cpp pair_mbx + .h -action fix_mbx.h -action fix_mbx.cpp fix_mbx.h + action fix_mbx.h action fix_mbx.cpp fix_mbx + .h -if (test mode != 0) then - cp Makefile.mpi_mbx ../MAKE/ -fi + if (test mode != 0) then cp Makefile.mpi_mbx../ + MAKE / fi diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index d9277a4fcb9..7b21b0ffb5b 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -12,26 +12,26 @@ ------------------------------------------------------------------------- */ #include "fix_mbx.h" -#include -#include -#include -#include "pair_mbx.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "domain.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "update.h" +#include "error.h" #include "force.h" #include "group.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" #include "pair.h" +#include "pair_mbx.h" #include "respa.h" -#include "memory.h" -#include "citeme.h" -#include "error.h" #include "universe.h" -#include "modify.h" +#include "update.h" +#include +#include +#include #define _MAX_SIZE_MOL_NAME 16 // Subject to further increase _MAX_SIZE_MOL_NAME @@ -48,8 +48,10 @@ using namespace FixConst; static const char cite_fix_mbx[] = "fix mbx command:\n\n" "@article{10.1063/5.0156036,\n" - " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" - " title = \"{MBX: A many-body energy and force calculator for data-driven many-body simulations}\",\n" + " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and " + "Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" + " title = \"{MBX: A many-body energy and force calculator for data-driven many-body " + "simulations}\",\n" " journal = {The Journal of Chemical Physics},\n" " volume = {159},\n" " number = {5},\n" @@ -60,330 +62,340 @@ static const char cite_fix_mbx[] = /* ---------------------------------------------------------------------- */ -FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - // Expected arguments: - // all mbx n imin1 imax1 mon1_label imin2 imax2 mon2_label ... json mbx.json - // n -> number of monomer types - // iminX -> initial atom type for mon type monX_label - // imaxX -> final atom type for mon type monX_label - - if (lmp->citeme) lmp->citeme->add(cite_fix_mbx); - - me = comm->me; - nprocs = comm->nprocs; - - if (narg < 6) error->all(FLERR, "Illegal fix mbx command"); - - num_mol_types = utils::inumeric(FLERR, arg[3], false, lmp); - - if (num_mol_types < 1) error->all(FLERR, "Illegal fix mbx command"); - - // num_mols = NULL; - num_atoms_per_mol = NULL; - mol_names = NULL; - lower_atom_type_index_in_mol = NULL; - higher_atom_type_index_in_mol = NULL; - - // memory->create(num_mols, num_mol_types, "fixmbx:num_mols"); - memory->create(num_atoms_per_mol, num_mol_types, "fixmbx:num_atoms_per_mol"); - memory->create(mol_names, num_mol_types, _MAX_SIZE_MOL_NAME, "fixmbx:mol_names"); - memory->create(lower_atom_type_index_in_mol, num_mol_types, "fixmbx:lower_atom_type_index_in_mol"); - memory->create(higher_atom_type_index_in_mol, num_mol_types, "fixmbx:higher_atom_type_index_in_mol"); - // TODO this instruction limits the number of atoms in a konomer to _MAX_ATOMS_PER_MONOMER - memory->create(order_in_mol, num_mol_types, _MAX_ATOMS_PER_MONOMER, "fixmbx:order_in_mol"); - - // int iarg = 4; - // for (int i = 0; i < num_mol_types; ++i) { - // num_mols[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - // strcpy(mol_names[i], arg[iarg++]); - // } +FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + // Expected arguments: + // all mbx n imin1 imax1 mon1_label imin2 imax2 mon2_label ... json mbx.json + // n -> number of monomer types + // iminX -> initial atom type for mon type monX_label + // imaxX -> final atom type for mon type monX_label + + if (lmp->citeme) lmp->citeme->add(cite_fix_mbx); + + me = comm->me; + nprocs = comm->nprocs; + + if (narg < 6) error->all(FLERR, "Illegal fix mbx command"); + + num_mol_types = utils::inumeric(FLERR, arg[3], false, lmp); + + if (num_mol_types < 1) error->all(FLERR, "Illegal fix mbx command"); + + // num_mols = NULL; + num_atoms_per_mol = NULL; + mol_names = NULL; + lower_atom_type_index_in_mol = NULL; + higher_atom_type_index_in_mol = NULL; + + // memory->create(num_mols, num_mol_types, "fixmbx:num_mols"); + memory->create(num_atoms_per_mol, num_mol_types, "fixmbx:num_atoms_per_mol"); + memory->create(mol_names, num_mol_types, _MAX_SIZE_MOL_NAME, "fixmbx:mol_names"); + memory->create(lower_atom_type_index_in_mol, num_mol_types, + "fixmbx:lower_atom_type_index_in_mol"); + memory->create(higher_atom_type_index_in_mol, num_mol_types, + "fixmbx:higher_atom_type_index_in_mol"); + // TODO this instruction limits the number of atoms in a konomer to _MAX_ATOMS_PER_MONOMER + memory->create(order_in_mol, num_mol_types, _MAX_ATOMS_PER_MONOMER, "fixmbx:order_in_mol"); + + // int iarg = 4; + // for (int i = 0; i < num_mol_types; ++i) { + // num_mols[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + // strcpy(mol_names[i], arg[iarg++]); + // } + + // Extract information about min and max indexes + int iarg = 4; + for (int i = 0; i < num_mol_types; ++i) { + strcpy(mol_names[i], arg[iarg++]); + lower_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + higher_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + int nat = utils::inumeric(FLERR, arg[iarg++], false, lmp); + if (nat > _MAX_ATOMS_PER_MONOMER) + error->all(FLERR, + "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " + "for monomer?"); + // TDOD add flag to check consistency + for (int j = 0; j < nat; j++) { + order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + } + } - // Extract information about min and max indexes - int iarg = 4; - for (int i = 0; i < num_mol_types; ++i) { - strcpy(mol_names[i], arg[iarg++]); - lower_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - higher_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - int nat = utils::inumeric(FLERR, arg[iarg++], false, lmp); - if (nat > _MAX_ATOMS_PER_MONOMER) - error->all(FLERR, - "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); - // TDOD add flag to check consistency - for (int j = 0; j < nat; j++) { - order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - } + // process remaining optional keywords + + use_json = 0; + json_file = NULL; + print_settings = 0; + print_dipoles = false; + aspc_step_reset = 1000; + + while (iarg < narg) { + if (strcmp(arg[iarg], "json") == 0) { + int len = strlen(arg[++iarg]); + use_json = 1; + json_file = new char[len]; + strcpy(json_file, arg[iarg]); + } else if (strcmp(arg[iarg], "print/settings") == 0) { + if (me == 0) print_settings = 1; + } else if (strcmp(arg[iarg], "print/dipoles") == 0) { + print_dipoles = 1; + } else if (strcmp(arg[iarg], "aspc/reset") == 0) { + aspc_step_reset = atoi(arg[++iarg]); } - // process remaining optional keywords - - use_json = 0; - json_file = NULL; - print_settings = 0; - print_dipoles = false; - aspc_step_reset = 1000; - - while (iarg < narg) { - if (strcmp(arg[iarg], "json") == 0) { - int len = strlen(arg[++iarg]); - use_json = 1; - json_file = new char[len]; - strcpy(json_file, arg[iarg]); - } else if (strcmp(arg[iarg], "print/settings") == 0) { - if (me == 0) print_settings = 1; - } else if (strcmp(arg[iarg], "print/dipoles") == 0) { - print_dipoles = 1; - } else if (strcmp(arg[iarg], "aspc/reset") == 0) { - aspc_step_reset = atoi(arg[++iarg]); - } + iarg++; + } - iarg++; - } + // mol_offset = NULL; + // memory->create(mol_offset, num_mol_types + 1, "fixmbx:mol_offset"); - // mol_offset = NULL; - // memory->create(mol_offset, num_mol_types + 1, "fixmbx:mol_offset"); + // assign # of atoms per molecule based on molecule name + // -- use this as first pass whether molecule supported by MBX - // assign # of atoms per molecule based on molecule name - // -- use this as first pass whether molecule supported by MBX + bool is_ext = false; + for (int i = 0; i < num_mol_types; ++i) + num_atoms_per_mol[i] = get_num_atoms_per_monomer(mol_names[i], is_ext); - bool is_ext = false; - for (int i = 0; i < num_mol_types; ++i) num_atoms_per_mol[i] = get_num_atoms_per_monomer(mol_names[i], is_ext); + int err = 0; + for (int i = 0; i < num_mol_types; ++i) + if (num_atoms_per_mol[i] > _MAX_ATOMS_PER_MONOMER) err++; - int err = 0; - for (int i = 0; i < num_mol_types; ++i) - if (num_atoms_per_mol[i] > _MAX_ATOMS_PER_MONOMER) err++; + if (err) + error->all(FLERR, + "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " + "for monomer?"); - if (err) - error->all(FLERR, - "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); + // check that total number of atoms matches what is expected - // check that total number of atoms matches what is expected + // int na = 0; + // for (int i = 0; i < num_mol_types; ++i) na += num_mols[i] * num_atoms_per_mol[i]; - // int na = 0; - // for (int i = 0; i < num_mol_types; ++i) na += num_mols[i] * num_atoms_per_mol[i]; + // mol_offset[0] = 0; + // mol_offset[1] = num_mols[0] * num_atoms_per_mol[0]; + // for (int i = 1; i < num_mol_types; ++i) mol_offset[i + 1] = mol_offset[i] + num_mols[i] * num_atoms_per_mol[i]; - // mol_offset[0] = 0; - // mol_offset[1] = num_mols[0] * num_atoms_per_mol[0]; - // for (int i = 1; i < num_mol_types; ++i) mol_offset[i + 1] = mol_offset[i] + num_mols[i] * num_atoms_per_mol[i]; + // num_molecules = 0; + // for (int i = 0; i < num_mol_types; ++i) num_molecules += num_mols[i]; - // num_molecules = 0; - // for (int i = 0; i < num_mol_types; ++i) num_molecules += num_mols[i]; + // if (screen && comm->me == 0) { + // if (use_json) fprintf(screen, "\n[MBX] Using json_file= %s\n", json_file); + // fprintf(screen, "[MBX] # molecule types= %i\n", num_mol_types); + // fprintf(screen, "[MBX] # molecules= %i\n", num_molecules); + // for (int i = 0; i < num_mol_types; ++i) + // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], + // mol_names[i], mol_offset[i]); + // fprintf(screen, "\n"); + // } - // if (screen && comm->me == 0) { - // if (use_json) fprintf(screen, "\n[MBX] Using json_file= %s\n", json_file); - // fprintf(screen, "[MBX] # molecule types= %i\n", num_mol_types); - // fprintf(screen, "[MBX] # molecules= %i\n", num_molecules); - // for (int i = 0; i < num_mol_types; ++i) - // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], - // mol_names[i], mol_offset[i]); - // fprintf(screen, "\n"); - // } + // if (na != atom->natoms) error->all(FLERR, "Inconsistent # of atoms"); - // if (na != atom->natoms) error->all(FLERR, "Inconsistent # of atoms"); + mbx_mpi_enabled = true; + mbx_aspc_enabled = false; - mbx_mpi_enabled = true; - mbx_aspc_enabled = false; + pair_mbx = nullptr; + pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); + if (!pair_mbx) error->all(FLERR, "Pair mbx is missing"); - pair_mbx = nullptr; - pair_mbx = (PairMBX *)force->pair_match("^mbx", 0); - if(!pair_mbx) error->all(FLERR,"Pair mbx is missing"); + ptr_mbx = NULL; - ptr_mbx = NULL; + array_atom = NULL; + mbx_dip = NULL; + mol_type = NULL; + mol_anchor = NULL; + mol_local = NULL; + // mol_order = NULL; - array_atom = NULL; - mbx_dip = NULL; - mol_type = NULL; - mol_anchor = NULL; - mol_local = NULL; - // mol_order = NULL; + grow_arrays(atom->nmax); - grow_arrays(atom->nmax); + // MRR Call function to fill up arrays + mbx_fill_system_information_from_atom(); - // MRR Call function to fill up arrays - mbx_fill_system_information_from_atom(); + atom->add_callback(0); + atom->add_callback(1); - atom->add_callback(0); - atom->add_callback(1); + mbx_num_atoms = 0; + mbx_num_ext = 0; - mbx_num_atoms = 0; - mbx_num_ext = 0; + // for terms not yet LAMMPS-parallelized - // for terms not yet LAMMPS-parallelized + ptr_mbx_full = NULL; + mbx_num_atoms_full = 0; + mbx_num_ext_full = 0; - ptr_mbx_full = NULL; - mbx_num_atoms_full = 0; - mbx_num_ext_full = 0; + mol_anchor_full = NULL; + mol_type_full = NULL; + x_full = NULL; + f_full = NULL; + f_local = NULL; + tag_full = NULL; + atom_map_full = NULL; + nlocal_rank = NULL; + nlocal_disp = NULL; + nlocal_rank3 = NULL; + nlocal_disp3 = NULL; - mol_anchor_full = NULL; - mol_type_full = NULL; - x_full = NULL; - f_full = NULL; - f_local = NULL; - tag_full = NULL; - atom_map_full = NULL; - nlocal_rank = NULL; - nlocal_disp = NULL; - nlocal_rank3 = NULL; - nlocal_disp3 = NULL; + // instance of MBX with just local monomers - // instance of MBX with just local monomers + ptr_mbx_local = NULL; + mbx_num_atoms_local = 0; + mbx_num_ext_local = 0; - ptr_mbx_local = NULL; - mbx_num_atoms_local = 0; - mbx_num_ext_local = 0; + // check that LAMMPS proc mapping matches PME solver - // check that LAMMPS proc mapping matches PME solver + if (comm->style != 0) error->all(FLERR, "Fix mbx must be used with comm_style brick"); - if (comm->style != 0) error->all(FLERR, "Fix mbx must be used with comm_style brick"); + if (comm->layout != Comm::LAYOUT_UNIFORM) + error->all(FLERR, "Fix mbx must be used with comm layout of equal-sized bricks"); - if (comm->layout != Comm::LAYOUT_UNIFORM) - error->all(FLERR, "Fix mbx must be used with comm layout of equal-sized bricks"); + { + int proc_x = me % comm->procgrid[0]; + int proc_y = (me % (comm->procgrid[0] * comm->procgrid[1])) / comm->procgrid[0]; + int proc_z = me / (comm->procgrid[0] * comm->procgrid[1]); - { - int proc_x = me % comm->procgrid[0]; - int proc_y = (me % (comm->procgrid[0] * comm->procgrid[1])) / comm->procgrid[0]; - int proc_z = me / (comm->procgrid[0] * comm->procgrid[1]); + int e = 0; + if ((proc_x != comm->myloc[0]) || (proc_y != comm->myloc[1]) || (proc_z != comm->myloc[2])) + e = 1; + int err = 0; + MPI_Allreduce(&e, &err, 1, MPI_INT, MPI_SUM, world); + if (err) + error->all( + FLERR, + "[MBX] Inconsistent proc mapping; 'processors * * * map xyz' required for PME solver"); + } - int e = 0; - if ((proc_x != comm->myloc[0]) || (proc_y != comm->myloc[1]) || (proc_z != comm->myloc[2])) e = 1; - int err = 0; - MPI_Allreduce(&e, &err, 1, MPI_INT, MPI_SUM, world); - if (err) - error->all(FLERR, "[MBX] Inconsistent proc mapping; 'processors * * * map xyz' required for PME solver"); + // setup json, if requested + + if (use_json) { + int size = 0; + if (me == 0) { + // Test if file present + FILE *fp = fopen(json_file, "r"); + if (fp == NULL) { + char str[128]; + snprintf(str, 128, "Cannot open file %s", json_file); + error->one(FLERR, str); + } else + fclose(fp); + + std::ifstream t(json_file); + t.seekg(0, std::ios::end); + size = t.tellg(); + json_settings.resize(size); + t.seekg(0); + t.read(&json_settings[0], size); } - // setup json, if requested - - if (use_json) { - int size = 0; - if (me == 0) { - // Test if file present - FILE *fp = fopen(json_file, "r"); - if (fp == NULL) { - char str[128]; - snprintf(str, 128, "Cannot open file %s", json_file); - error->one(FLERR, str); - } else - fclose(fp); - - std::ifstream t(json_file); - t.seekg(0, std::ios::end); - size = t.tellg(); - json_settings.resize(size); - t.seekg(0); - t.read(&json_settings[0], size); - } - - MPI_Bcast(&size, 1, MPI_INT, 0, world); - if (me) json_settings.resize(size); + MPI_Bcast(&size, 1, MPI_INT, 0, world); + if (me) json_settings.resize(size); - MPI_Bcast(&json_settings[0], size + 1, MPI_CHAR, 0, world); - } + MPI_Bcast(&json_settings[0], size + 1, MPI_CHAR, 0, world); + } - if (screen && universe->iworld == 0 && comm->me == 0) - std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; + if (screen && universe->iworld == 0 && comm->me == 0) + std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; - memory->create(mbxt_count, MBXT_NUM_TIMERS, "fixmbx:mbxt_count"); - memory->create(mbxt_time, MBXT_NUM_TIMERS, "fixmbx:mbxt_time"); - memory->create(mbxt_time_start, MBXT_NUM_TIMERS, "fixmbx:mbxt_time_start"); + memory->create(mbxt_count, MBXT_NUM_TIMERS, "fixmbx:mbxt_count"); + memory->create(mbxt_time, MBXT_NUM_TIMERS, "fixmbx:mbxt_time"); + memory->create(mbxt_time_start, MBXT_NUM_TIMERS, "fixmbx:mbxt_time_start"); - for (int i = 0; i < MBXT_NUM_TIMERS; ++i) { - mbxt_time[i] = 0.0; - mbxt_count[i] = 0; - } + for (int i = 0; i < MBXT_NUM_TIMERS; ++i) { + mbxt_time[i] = 0.0; + mbxt_count[i] = 0; + } - first_step = true; + first_step = true; - // MBX currently requires 4-byte tags + // MBX currently requires 4-byte tags - if (sizeof(tagint) != sizeof(int)) error->all(FLERR, "[MBX] Tagints required to be of type int."); + if (sizeof(tagint) != sizeof(int)) error->all(FLERR, "[MBX] Tagints required to be of type int."); - aspc_dip_hist = NULL; - aspc_order = 6; // hard-coded in MBX - aspc_max_num_hist = aspc_order + 2; - aspc_per_atom_size = aspc_max_num_hist * 3; // (# of histories) * (# of dimensions) - aspc_num_hist = 0; - aspc_step = 0; + aspc_dip_hist = NULL; + aspc_order = 6; // hard-coded in MBX + aspc_max_num_hist = aspc_order + 2; + aspc_per_atom_size = aspc_max_num_hist * 3; // (# of histories) * (# of dimensions) + aspc_num_hist = 0; + aspc_step = 0; - peratom_flag = 1; - size_peratom_cols = 9; - peratom_freq = 1; + peratom_flag = 1; + size_peratom_cols = 9; + peratom_freq = 1; - comm_forward = aspc_per_atom_size; + comm_forward = aspc_per_atom_size; - mbxt_initial_time = MPI_Wtime(); + mbxt_initial_time = MPI_Wtime(); } /* ---------------------------------------------------------------------- */ -FixMBX::~FixMBX() { - if (mbx_aspc_enabled) memory->destroy(aspc_dip_hist); - - if (print_dipoles) memory->destroy(mbx_dip); +FixMBX::~FixMBX() +{ + if (mbx_aspc_enabled) memory->destroy(aspc_dip_hist); - // memory->destroy(mol_offset); - memory->destroy(mol_names); - // memory->destroy(num_mols); + if (print_dipoles) memory->destroy(mbx_dip); - // unregister callbacks to this fix from Atom class + // memory->destroy(mol_offset); + memory->destroy(mol_names); + // memory->destroy(num_mols); - atom->delete_callback(id, 0); - atom->delete_callback(id, 1); + // unregister callbacks to this fix from Atom class - memory->destroy(mol_local); - memory->destroy(mol_type); - memory->destroy(mol_anchor); - memory->destroy(lower_atom_type_index_in_mol); - memory->destroy(higher_atom_type_index_in_mol); - memory->destroy(order_in_mol); + atom->delete_callback(id, 0); + atom->delete_callback(id, 1); - if (ptr_mbx) delete ptr_mbx; + memory->destroy(mol_local); + memory->destroy(mol_type); + memory->destroy(mol_anchor); + memory->destroy(lower_atom_type_index_in_mol); + memory->destroy(higher_atom_type_index_in_mol); + memory->destroy(order_in_mol); - if (ptr_mbx_full) delete ptr_mbx_full; + if (ptr_mbx) delete ptr_mbx; - if (ptr_mbx_local) { - // accumulate timing info from pme electrostatics + if (ptr_mbx_full) delete ptr_mbx_full; - std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); - std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + if (ptr_mbx_local) { + // accumulate timing info from pme electrostatics - for (int i = 0; i < tmpi.size(); ++i) { - mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; - mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; - } + std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); - // accumulate timing info from dispersion pme + for (int i = 0; i < tmpi.size(); ++i) { + mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + } - std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); - std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + // accumulate timing info from dispersion pme - for (int i = 0; i < tmpi_d.size(); ++i) { - mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; - mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; - } + std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); - delete ptr_mbx_local; + for (int i = 0; i < tmpi_d.size(); ++i) { + mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; } - if (!mbx_mpi_enabled) { - memory->destroy(mol_anchor_full); - memory->destroy(mol_type_full); - memory->destroy(x_full); - memory->destroy(f_full); - memory->destroy(f_local); - memory->destroy(tag_full); - memory->destroy(atom_map_full); - } + delete ptr_mbx_local; + } - memory->destroy(nlocal_rank); - memory->destroy(nlocal_disp); - memory->destroy(nlocal_rank3); - memory->destroy(nlocal_disp3); + if (!mbx_mpi_enabled) { + memory->destroy(mol_anchor_full); + memory->destroy(mol_type_full); + memory->destroy(x_full); + memory->destroy(f_full); + memory->destroy(f_local); + memory->destroy(tag_full); + memory->destroy(atom_map_full); + } - mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request + memory->destroy(nlocal_rank); + memory->destroy(nlocal_disp); + memory->destroy(nlocal_rank3); + memory->destroy(nlocal_disp3); - memory->destroy(mbxt_count); - memory->destroy(mbxt_time); - memory->destroy(mbxt_time_start); + mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request + + memory->destroy(mbxt_count); + memory->destroy(mbxt_time); + memory->destroy(mbxt_time_start); } /* ---------------------------------------------------------------------- */ @@ -392,292 +404,309 @@ void FixMBX::post_constructor() {} /* ---------------------------------------------------------------------- */ -int FixMBX::setmask() { - int mask = 0; - mask |= POST_NEIGHBOR; - mask |= MIN_POST_NEIGHBOR; - mask |= PRE_FORCE; - // mask |= PRE_FORCE_RESPA; - mask |= MIN_PRE_FORCE; +int FixMBX::setmask() +{ + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; + mask |= PRE_FORCE; + // mask |= PRE_FORCE_RESPA; + mask |= MIN_PRE_FORCE; - mask |= PRE_EXCHANGE; // only needs to be set when using ASPC integrator + mask |= PRE_EXCHANGE; // only needs to be set when using ASPC integrator - mask |= POST_FORCE; // only needs to be set when printing dipoles + mask |= POST_FORCE; // only needs to be set when printing dipoles - return mask; + return mask; } /* ---------------------------------------------------------------------- */ -void FixMBX::init() { - if (!atom->q_flag) error->all(FLERR, "Fix mbx requires atom attribute q"); +void FixMBX::init() +{ + if (!atom->q_flag) error->all(FLERR, "Fix mbx requires atom attribute q"); - ngroup = group->count(igroup); - if (ngroup == 0) error->all(FLERR, "Fix mbx group has no atoms"); + ngroup = group->count(igroup); + if (ngroup == 0) error->all(FLERR, "Fix mbx group has no atoms"); - // I don't think we need neighbor lists yet... + // I don't think we need neighbor lists yet... - // need a half neighbor list w/ Newton off - // built whenever re-neighboring occurs + // need a half neighbor list w/ Newton off + // built whenever re-neighboring occurs - // int irequest = neighbor->request(this,instance_me); - // neighbor->requests[irequest]->pair = 0; - // neighbor->requests[irequest]->fix = 1; - // neighbor->requests[irequest]->newton = 2; - // neighbor->requests[irequest]->ghost = 0; + // int irequest = neighbor->request(this,instance_me); + // neighbor->requests[irequest]->pair = 0; + // neighbor->requests[irequest]->fix = 1; + // neighbor->requests[irequest]->newton = 2; + // neighbor->requests[irequest]->ghost = 0; } /* ---------------------------------------------------------------------- */ -void FixMBX::mbx_fill_system_information_from_atom() { - // mol_type, mol_anchor - const int nlocal = atom->nlocal; - const int nghost = atom->nghost; - const int nall = nlocal + nghost; - - // printf("\n[MBX] (%i,%i) Inside mbx_fill_system_information_from_atom() natoms = %i \n", universe->iworld, me, - // atom->natoms); - - bigint natoms = atom->natoms; - - tagint *tag = atom->tag; - int *molecule = atom->molecule; - double **x = atom->x; +void FixMBX::mbx_fill_system_information_from_atom() +{ + // mol_type, mol_anchor + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int nall = nlocal + nghost; + + // printf("\n[MBX] (%i,%i) Inside mbx_fill_system_information_from_atom() natoms = %i \n", universe->iworld, me, + // atom->natoms); + + bigint natoms = atom->natoms; + + tagint *tag = atom->tag; + int *molecule = atom->molecule; + double **x = atom->x; + + int mtype = -1; + for (int i = 0; i < nall; ++i) { + // Assign mol_type + for (int j = 0; j < num_mol_types; ++j) + if (atom->type[i] >= lower_atom_type_index_in_mol[j] and + atom->type[i] <= higher_atom_type_index_in_mol[j]) { + mol_type[i] = j; + mtype = j; + break; + // If j is max and no type has been found, types in mbx fix do not match types in data file + } else if (j == num_mol_types - 1) { + error->all(FLERR, "The atom types in fix mbx do not match the atom types in the data file"); + } + } - int mtype = -1; - for (int i = 0; i < nall; ++i) { - // Assign mol_type - for (int j = 0; j < num_mol_types; ++j) - if (atom->type[i] >= lower_atom_type_index_in_mol[j] and - atom->type[i] <= higher_atom_type_index_in_mol[j]) { - mol_type[i] = j; - mtype = j; - break; - // If j is max and no type has been found, types in mbx fix do not match types in data file - } else if (j == num_mol_types - 1) { - error->all(FLERR, "The atom types in fix mbx do not match the atom types in the data file"); - } + // Idea of this loop: fill an array that will say the position + // of each atom in the monomer + // PROBLEM CHRIS: no idea how to get when mroe than 1 rank is involved + + // bigint itag = 1; + // while( itag < natoms+1) { + // int indx = atom->map(itag); + // //if (indx < 0) continue; + // mol_order[indx] = 1; + // int mtype = mol_type[indx]; + // bool is_ext = strcmp("dp1", mol_names[mtype]) == 0; + // int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + // for (int j = 1; j < na; j++) { + // mol_order[atom->map(itag+j)] = j+1; + // } + // itag += na; + // } + // + // // Tag must be na at this point: + // if (itag != natoms+1) error->all(FLERR, "Inconsisten number of atoms in + // mbx_fill_system_information_from_atom()"); + + // Reset anchors + std::fill(mol_anchor, mol_anchor + nall, 0); + + for (int i = 0; i < nall; ++i) { + // Assign anchor TODO careful, not necessarily true + // Create another peratom property -> index within molecules + tagint itag = tag[i]; + int mtype = mol_type[i]; + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + if (is_ext) { + mol_anchor[i] = 1; + continue; } - // Idea of this loop: fill an array that will say the position - // of each atom in the monomer - // PROBLEM CHRIS: no idea how to get when mroe than 1 rank is involved - - // bigint itag = 1; - // while( itag < natoms+1) { - // int indx = atom->map(itag); - // //if (indx < 0) continue; - // mol_order[indx] = 1; - // int mtype = mol_type[indx]; - // bool is_ext = strcmp("dp1", mol_names[mtype]) == 0; - // int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // for (int j = 1; j < na; j++) { - // mol_order[atom->map(itag+j)] = j+1; - // } - // itag += na; - // } - // - // // Tag must be na at this point: - // if (itag != natoms+1) error->all(FLERR, "Inconsisten number of atoms in - // mbx_fill_system_information_from_atom()"); - - // Reset anchors - std::fill(mol_anchor, mol_anchor + nall, 0); - - for (int i = 0; i < nall; ++i) { - // Assign anchor TODO careful, not necessarily true - // Create another peratom property -> index within molecules - tagint itag = tag[i]; - int mtype = mol_type[i]; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - if (is_ext) { - mol_anchor[i] = 1; - continue; - } - - bool isanchor = true; - for (int j = 0; j < na; j++) { - int idx = atom->map(tag[i] + j); - if (idx < 0) { - isanchor = false; - break; - } - - isanchor = isanchor and atom->type[idx] == order_in_mol[mtype][j]; - if (!isanchor) break; - } + bool isanchor = true; + for (int j = 0; j < na; j++) { + int idx = atom->map(tag[i] + j); + if (idx < 0) { + isanchor = false; + break; + } - if (isanchor) mol_anchor[i] = 1; + isanchor = isanchor and atom->type[idx] == order_in_mol[mtype][j]; + if (!isanchor) break; } + + if (isanchor) mol_anchor[i] = 1; + } } /* ---------------------------------------------------------------------- */ -void FixMBX::setup_post_neighbor() { +void FixMBX::setup_post_neighbor() +{ #ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside setup_post_neighbor()\n", universe->iworld, me); - printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, atom->nlocal, - atom->nghost, atom->nmax); + printf("\n[MBX] (%i,%i) Inside setup_post_neighbor()\n", universe->iworld, me); + printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, + atom->nlocal, atom->nghost, atom->nmax); #endif - // Figure out if there is a gcmc fix somewhere - has_gcmc = false; - int ifix = -1; - for (int i = 0; i < modify->nfix; ++i) - if (strcmp(modify->fix[i]->style, "gcmc") == 0) { - if (ifix == -1) - ifix = i; - else - error->all(FLERR, "Only one GCMC fix instance allowed to be active"); - } - if (ifix != -1) has_gcmc = true; + // Figure out if there is a gcmc fix somewhere + has_gcmc = false; + int ifix = -1; + for (int i = 0; i < modify->nfix; ++i) + if (strcmp(modify->fix[i]->style, "gcmc") == 0) { + if (ifix == -1) + ifix = i; + else + error->all(FLERR, "Only one GCMC fix instance allowed to be active"); + } + if (ifix != -1) has_gcmc = true; - grow_arrays(atom->nmax); + grow_arrays(atom->nmax); - // MRR Call function to fill up arrays - mbx_fill_system_information_from_atom(); - post_neighbor(); + // MRR Call function to fill up arrays + mbx_fill_system_information_from_atom(); + post_neighbor(); - first_step = false; + first_step = false; #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving setup_post_neighbor()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving setup_post_neighbor()\n", universe->iworld, me); #endif } /* ---------------------------------------------------------------------- */ -void FixMBX::post_neighbor() { - // setup after neighbor build +void FixMBX::post_neighbor() +{ + // setup after neighbor build #ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside post_neighbor()\n", universe->iworld, me); + printf("\n[MBX] (%i,%i) Inside post_neighbor()\n", universe->iworld, me); #endif - const int nlocal = atom->nlocal; - const int nghost = atom->nghost; - const int nall = nlocal + nghost; + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int nall = nlocal + nghost; #ifdef _DEBUG - printf("\n[MBX] (%i,%i) (post neighbor) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, - atom->nlocal, atom->nghost, atom->nmax); + printf("\n[MBX] (%i,%i) (post neighbor) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", + universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); #endif - tagint *tag = atom->tag; - int *molecule = atom->molecule; - double **x = atom->x; - - mbx_fill_system_information_from_atom(); + tagint *tag = atom->tag; + int *molecule = atom->molecule; + double **x = atom->x; - // do we need to pre-compute and track molecule types? + mbx_fill_system_information_from_atom(); - // MRR not needed anymore - // for (int i = 0; i < nall; ++i) { - // const int id = tag[i]; + // do we need to pre-compute and track molecule types? - // for (int j = 0; j < num_mol_types; ++j) - // if (id <= mol_offset[j + 1]) { - // mol_type[i] = j; - // break; - // } - //} + // MRR not needed anymore + // for (int i = 0; i < nall; ++i) { + // const int id = tag[i]; - // do we need to pre-compute and track anchor-atoms? + // for (int j = 0; j < num_mol_types; ++j) + // if (id <= mol_offset[j + 1]) { + // mol_type[i] = j; + // break; + // } + //} - // MRR not needed anymore - // for (int i = 0; i < nall; ++i) { - // const int mol_id = molecule[i]; - // const int mtype = mol_type[i]; + // do we need to pre-compute and track anchor-atoms? - // if ((tag[i] - 1 - mol_offset[mtype]) % num_atoms_per_mol[mtype] == 0) - // mol_anchor[i] = 1; - // else - // mol_anchor[i] = 0; - //} + // MRR not needed anymore + // for (int i = 0; i < nall; ++i) { + // const int mol_id = molecule[i]; + // const int mtype = mol_type[i]; - // printf("\n[MBX] Deleting and Recreating MBX objects\n\n"); + // if ((tag[i] - 1 - mol_offset[mtype]) % num_atoms_per_mol[mtype] == 0) + // mol_anchor[i] = 1; + // else + // mol_anchor[i] = 0; + //} - // tear down existing MBX objects + // printf("\n[MBX] Deleting and Recreating MBX objects\n\n"); - if (ptr_mbx) delete ptr_mbx; - if (ptr_mbx_full) delete ptr_mbx_full; - if (ptr_mbx_local) { - // accumulate timing info from pme electrostatics + // tear down existing MBX objects - std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); - std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + if (ptr_mbx) delete ptr_mbx; + if (ptr_mbx_full) delete ptr_mbx_full; + if (ptr_mbx_local) { + // accumulate timing info from pme electrostatics - for (int i = 0; i < tmpi.size(); ++i) { - mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; - mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; - } + std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); - // accumulate timing info from dispersion pme + for (int i = 0; i < tmpi.size(); ++i) { + mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + } - std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); - std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + // accumulate timing info from dispersion pme - for (int i = 0; i < tmpi_d.size(); ++i) { - mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; - mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; - } + std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); - delete ptr_mbx_local; + for (int i = 0; i < tmpi_d.size(); ++i) { + mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; } - // create main instance of MBX object + delete ptr_mbx_local; + } - ptr_mbx = new bblock::System(); + // create main instance of MBX object - // check if MBX compiled with MPI + ptr_mbx = new bblock::System(); - int err = ptr_mbx->TestMPI(); - if (err == -2) mbx_mpi_enabled = false; + // check if MBX compiled with MPI - // create helper MBX instances + int err = ptr_mbx->TestMPI(); + if (err == -2) mbx_mpi_enabled = false; - if (mbx_mpi_enabled) - ptr_mbx_local = new bblock::System(); - else - ptr_mbx_full = new bblock::System(); + // create helper MBX instances - // initialize all MBX instances + if (mbx_mpi_enabled) + ptr_mbx_local = new bblock::System(); + else + ptr_mbx_full = new bblock::System(); - if (aspc_step == aspc_step_reset) { - ptr_mbx_local->ResetDipoleHistory(); - aspc_num_hist = 0; - aspc_step = 0; - } + // initialize all MBX instances - mbx_init(); - if (mbx_mpi_enabled) - mbx_init_local(); - else - mbx_init_full(); + if (aspc_step == aspc_step_reset) { + ptr_mbx_local->ResetDipoleHistory(); + aspc_num_hist = 0; + aspc_step = 0; + } + + mbx_init(); + if (mbx_mpi_enabled) + mbx_init_local(); + else + mbx_init_full(); - if (mbx_aspc_enabled) aspc_step++; + if (mbx_aspc_enabled) aspc_step++; #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving post_neighbor()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving post_neighbor()\n", universe->iworld, me); #endif } /* ---------------------------------------------------------------------- */ -void FixMBX::setup(int vflag) { mbx_get_dipoles_local(); } +void FixMBX::setup(int vflag) +{ + mbx_get_dipoles_local(); +} /* ---------------------------------------------------------------------- */ -void FixMBX::min_setup(int vflag) { mbx_get_dipoles_local(); } +void FixMBX::min_setup(int vflag) +{ + mbx_get_dipoles_local(); +} /* ---------------------------------------------------------------------- */ -void FixMBX::setup_pre_force(int vflag) { pre_force(vflag); } +void FixMBX::setup_pre_force(int vflag) +{ + pre_force(vflag); +} /* ---------------------------------------------------------------------- */ -void FixMBX::min_setup_pre_force(int vflag) { setup_pre_force(vflag); } +void FixMBX::min_setup_pre_force(int vflag) +{ + setup_pre_force(vflag); +} /* ---------------------------------------------------------------------- */ @@ -685,225 +714,231 @@ void FixMBX::init_storage() {} /* ---------------------------------------------------------------------- */ -void FixMBX::pre_force(int /*vflag*/) { - // update coordinates in MBX objects +void FixMBX::pre_force(int /*vflag*/) +{ + // update coordinates in MBX objects #ifdef _DEBUG - printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, atom->nlocal, - atom->nghost, atom->nmax); + printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, + atom->nlocal, atom->nghost, atom->nmax); #endif - if (has_gcmc) { - post_neighbor(); - } - mbx_update_xyz(); - if (mbx_mpi_enabled) - mbx_update_xyz_local(); - else - mbx_update_xyz_full(); + if (has_gcmc) { post_neighbor(); } + mbx_update_xyz(); + if (mbx_mpi_enabled) + mbx_update_xyz_local(); + else + mbx_update_xyz_full(); } /* ---------------------------------------------------------------------- */ -void FixMBX::min_pre_force(int vflag) { pre_force(vflag); } +void FixMBX::min_pre_force(int vflag) +{ + pre_force(vflag); +} /* ---------------------------------------------------------------------- */ -void FixMBX::setup_pre_exchange() { pre_exchange(); } +void FixMBX::setup_pre_exchange() +{ + pre_exchange(); +} /* ---------------------------------------------------------------------- */ -void FixMBX::pre_exchange() { - if (!mbx_aspc_enabled) return; +void FixMBX::pre_exchange() +{ + if (!mbx_aspc_enabled) return; #ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside pre_exchange()\n", universe->iworld, me); + printf("\n[MBX] (%i,%i) Inside pre_exchange()\n", universe->iworld, me); #endif - // save copy of dipole history + // save copy of dipole history - if (!mbx_mpi_enabled) error->all(FLERR, "Need to add support for mbx_full"); + if (!mbx_mpi_enabled) error->all(FLERR, "Need to add support for mbx_full"); - aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); + aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); - // printf("# of histories= %i\n",aspc_num_hist); + // printf("# of histories= %i\n",aspc_num_hist); - if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "Inconsistent # of ASPC histories"); + if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "Inconsistent # of ASPC histories"); - // induced dipole history does not include additional sites (e.g. water's M-site) + // induced dipole history does not include additional sites (e.g. water's M-site) - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; - if (mbx_num_atoms_local == 0) { - return; - } + if (mbx_num_atoms_local == 0) { return; } - // for(int i=0; itag[i],x[i][0]+10.,x[i][1]+10.,x[i][2]+10.); - // } + // for(int i=0; itag[i],x[i][0]+10.,x[i][1]+10.,x[i][2]+10.); + // } - // following debug only works if all ranks contribute + // following debug only works if all ranks contribute #ifdef _DEBUG - MPI_Barrier(universe->uworld); - for (int ip = 0; ip < comm->nprocs; ++ip) { - if (me == ip) { + MPI_Barrier(universe->uworld); + for (int ip = 0; ip < comm->nprocs; ++ip) { + if (me == ip) { #endif - for (int h = 0; h < aspc_num_hist; ++h) { - std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); + for (int h = 0; h < aspc_num_hist; ++h) { + std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); - // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); - // for(int i=0; iiworld, me, h); + printf("(%i,%i) Retrieving dipole history %i\n", universe->iworld, me, h); #endif - int indx = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; + int indx = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; - // to be replaced with integer comparison + // to be replaced with integer comparison - bool include_monomer = true; - tagint anchor = atom->tag[i]; + bool include_monomer = true; + tagint anchor = atom->tag[i]; - // this will save history for both local and ghost particles - // comm->exchange() will sync ghost histories w/ local particles in new decomposition + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition - bool is_ext = false; - int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + bool is_ext = false; + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); - // add info + // add info - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; - aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; - aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; #ifdef _DEBUG - printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, me, - atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], - aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); + printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, + me, atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], + aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); #endif - } - } - } // if(anchor) + } + } + } // if(anchor) - } // for(nall) + } // for(nall) - } // for(num_hist) + } // for(num_hist) #ifdef _DEBUG - } // if(proc) - MPI_Barrier(universe->uworld); - } // for(procs) + } // if(proc) + MPI_Barrier(universe->uworld); + } // for(procs) #endif - // pack dipole history into arrays for exchange + // pack dipole history into arrays for exchange #ifdef _DEBUG - printf("\n[MBX] (%i,%i) Leaving pre_exchange()\n", universe->iworld, me); + printf("\n[MBX] (%i,%i) Leaving pre_exchange()\n", universe->iworld, me); #endif } /* ---------------------------------------------------------------------- */ -void FixMBX::post_force(int vflag) { - if (!print_dipoles) return; +void FixMBX::post_force(int vflag) +{ + if (!print_dipoles) return; - mbx_get_dipoles_local(); + mbx_get_dipoles_local(); } /* ---------------------------------------------------------------------- */ -void FixMBX::mbx_get_dipoles_local() { - if (!print_dipoles) return; +void FixMBX::mbx_get_dipoles_local() +{ + if (!print_dipoles) return; #ifdef _DEBUG - printf("Inside FixMBX::mbx_get_dipoles_local()\n"); + printf("Inside FixMBX::mbx_get_dipoles_local()\n"); #endif - // only need to grab dipoles on step where output is written + // only need to grab dipoles on step where output is written - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; - // conversion factor for e*Anstrom --> Debye + // conversion factor for e*Anstrom --> Debye - // const double qe_Debye = 1.0 / 0.2081943; + // const double qe_Debye = 1.0 / 0.2081943; - // zero dipole array + // zero dipole array - for (int i = 0; i < atom->nmax; ++i) - for (int j = 0; j < 9; ++j) mbx_dip[i][j] = 0.0; + for (int i = 0; i < atom->nmax; ++i) + for (int j = 0; j < 9; ++j) mbx_dip[i][j] = 0.0; #if 1 - { - std::vector mu_perm; - std::vector mu_ind; - std::vector mu_tot; + { + std::vector mu_perm; + std::vector mu_ind; + std::vector mu_tot; - ptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); + ptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); - // printf("GetMolecularDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); + // printf("GetMolecularDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); - // for(int i=0; itag[i]; + bool include_monomer = true; + tagint anchor = atom->tag[i]; - // this will save history for both local and ghost particles - // comm->exchange() will sync ghost histories w/ local particles in new decomposition + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition - bool is_ext = false; - int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + bool is_ext = false; + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); - // add info + // add info - if (include_monomer) { - for (int j = 0; j < 1; ++j) { - const int ii = atom->map(anchor + j); - mbx_dip[ii][0] = mu_perm[indx * 3]; - mbx_dip[ii][1] = mu_perm[indx * 3 + 1]; - mbx_dip[ii][2] = mu_perm[indx * 3 + 2]; + if (include_monomer) { + for (int j = 0; j < 1; ++j) { + const int ii = atom->map(anchor + j); + mbx_dip[ii][0] = mu_perm[indx * 3]; + mbx_dip[ii][1] = mu_perm[indx * 3 + 1]; + mbx_dip[ii][2] = mu_perm[indx * 3 + 2]; - mbx_dip[ii][3] = mu_ind[indx * 3]; - mbx_dip[ii][4] = mu_ind[indx * 3 + 1]; - mbx_dip[ii][5] = mu_ind[indx * 3 + 2]; + mbx_dip[ii][3] = mu_ind[indx * 3]; + mbx_dip[ii][4] = mu_ind[indx * 3 + 1]; + mbx_dip[ii][5] = mu_ind[indx * 3 + 2]; - mbx_dip[ii][6] = mbx_dip[ii][0] + mbx_dip[ii][3]; - mbx_dip[ii][7] = mbx_dip[ii][1] + mbx_dip[ii][4]; - mbx_dip[ii][8] = mbx_dip[ii][2] + mbx_dip[ii][5]; + mbx_dip[ii][6] = mbx_dip[ii][0] + mbx_dip[ii][3]; + mbx_dip[ii][7] = mbx_dip[ii][1] + mbx_dip[ii][4]; + mbx_dip[ii][8] = mbx_dip[ii][2] + mbx_dip[ii][5]; - // printf(" -- ii= %i tag= %i indx= %i mu_perm= %f %f %f mu_ind= %f %f - // %f\n",ii,anchor+j,indx,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); - indx++; - } - } - } // if(anchor) + // printf(" -- ii= %i tag= %i indx= %i mu_perm= %f %f %f mu_ind= %f %f + // %f\n",ii,anchor+j,indx,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); + indx++; + } + } + } // if(anchor) - } // for(nall) - } + } // for(nall) + } #endif #if 0 @@ -969,627 +1004,661 @@ void FixMBX::mbx_get_dipoles_local() { } #endif - array_atom = mbx_dip; + array_atom = mbx_dip; #ifdef _DEBUG - printf("Leaving FixMBX::post_force()\n"); + printf("Leaving FixMBX::post_force()\n"); #endif } /* ---------------------------------------------------------------------- */ -int FixMBX::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { - int m = 0; - for (int i = 0; i < n; ++i) { - for (int j = 0; j < aspc_per_atom_size; ++j) buf[m++] = aspc_dip_hist[list[i]][j]; - // for (int j = 0; j < 9; ++j) buf[m++] = mbx_dip[list[i]][j]; - } +int FixMBX::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int m = 0; + for (int i = 0; i < n; ++i) { + for (int j = 0; j < aspc_per_atom_size; ++j) buf[m++] = aspc_dip_hist[list[i]][j]; + // for (int j = 0; j < 9; ++j) buf[m++] = mbx_dip[list[i]][j]; + } - return m; + return m; } /* ---------------------------------------------------------------------- */ -void FixMBX::unpack_forward_comm(int n, int first, double *buf) { - int m = 0; - for (int i = first; i < first + n; ++i) { - for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[i][j] = buf[m++]; - // for (int j = 0; j < 9; ++j) mbx_dip[i][j] = buf[m++]; - } +void FixMBX::unpack_forward_comm(int n, int first, double *buf) +{ + int m = 0; + for (int i = first; i < first + n; ++i) { + for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[i][j] = buf[m++]; + // for (int j = 0; j < 9; ++j) mbx_dip[i][j] = buf[m++]; + } } /* ---------------------------------------------------------------------- */ -int FixMBX::pack_reverse_comm(int n, int first, double *buf) { - int i, m; - // if (pack_flag == 5) { - // m = 0; - // int last = first + n; - // for(i = first; i < last; i++) { - // int indxI = 2 * i; - // buf[m++] = q[indxI ]; - // buf[m++] = q[indxI+1]; - // } - // return m; - // } else { - // for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; - return n; - // } +int FixMBX::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m; + // if (pack_flag == 5) { + // m = 0; + // int last = first + n; + // for(i = first; i < last; i++) { + // int indxI = 2 * i; + // buf[m++] = q[indxI ]; + // buf[m++] = q[indxI+1]; + // } + // return m; + // } else { + // for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; + return n; + // } } /* ---------------------------------------------------------------------- */ -void FixMBX::unpack_reverse_comm(int n, int *list, double *buf) { - // if (pack_flag == 5) { - // int m = 0; - // for(int i = 0; i < n; i++) { - // int indxI = 2 * list[i]; - // q[indxI ] += buf[m++]; - // q[indxI+1] += buf[m++]; - // } - // } else { - // for (int m = 0; m < n; m++) q[list[m]] += buf[m]; - // } +void FixMBX::unpack_reverse_comm(int n, int *list, double *buf) +{ + // if (pack_flag == 5) { + // int m = 0; + // for(int i = 0; i < n; i++) { + // int indxI = 2 * list[i]; + // q[indxI ] += buf[m++]; + // q[indxI+1] += buf[m++]; + // } + // } else { + // for (int m = 0; m < n; m++) q[list[m]] += buf[m]; + // } } /* ---------------------------------------------------------------------- memory usage of local atom-based arrays ------------------------------------------------------------------------- */ -double FixMBX::memory_usage() { - double bytes; +double FixMBX::memory_usage() +{ + double bytes; - bytes = 0; + bytes = 0; - return bytes; + return bytes; } /* ---------------------------------------------------------------------- allocate fictitious charge arrays ------------------------------------------------------------------------- */ -void FixMBX::grow_arrays(int nmax) { - memory->grow(mol_type, nmax, "fixmbx:mol_type"); - memory->grow(mol_anchor, nmax, "fixmbx:mol_anchor"); - memory->grow(mol_local, nmax, "fixmbx:mol_local"); - //memory->grow(mol_order, nmax, "fixmbx:mol_order"); - - if (!mbx_mpi_enabled) { - memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); - memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); - memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); - memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); - memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... - memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); - memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); - } +void FixMBX::grow_arrays(int nmax) +{ + memory->grow(mol_type, nmax, "fixmbx:mol_type"); + memory->grow(mol_anchor, nmax, "fixmbx:mol_anchor"); + memory->grow(mol_local, nmax, "fixmbx:mol_local"); + //memory->grow(mol_order, nmax, "fixmbx:mol_order"); + + if (!mbx_mpi_enabled) { + memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); + memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); + memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); + memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); + memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... + memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); + memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); + } - if (mbx_aspc_enabled) memory->grow(aspc_dip_hist, nmax, aspc_per_atom_size, "fixmbx:mbx_dip_hist"); + if (mbx_aspc_enabled) + memory->grow(aspc_dip_hist, nmax, aspc_per_atom_size, "fixmbx:mbx_dip_hist"); - if (print_dipoles) memory->grow(mbx_dip, nmax, 9, "fixmbx:mbx_dip"); + if (print_dipoles) memory->grow(mbx_dip, nmax, 9, "fixmbx:mbx_dip"); } /* ---------------------------------------------------------------------- copy per-atom values ------------------------------------------------------------------------- */ -void FixMBX::copy_arrays(int i, int j, int /*delflag*/) { - mol_type[j] = mol_type[i]; - mol_anchor[j] = mol_anchor[i]; - mol_local[j] = mol_local[i]; +void FixMBX::copy_arrays(int i, int j, int /*delflag*/) +{ + mol_type[j] = mol_type[i]; + mol_anchor[j] = mol_anchor[i]; + mol_local[j] = mol_local[i]; - if (mbx_aspc_enabled) - for (int k = 0; k < aspc_per_atom_size; ++k) aspc_dip_hist[j][k] = aspc_dip_hist[i][k]; + if (mbx_aspc_enabled) + for (int k = 0; k < aspc_per_atom_size; ++k) aspc_dip_hist[j][k] = aspc_dip_hist[i][k]; } /* ---------------------------------------------------------------------- pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ -int FixMBX::pack_exchange(int i, double *buf) { - int n = 0; - buf[n++] = mol_type[i]; - buf[n++] = mol_anchor[i]; - buf[n++] = mol_local[i]; +int FixMBX::pack_exchange(int i, double *buf) +{ + int n = 0; + buf[n++] = mol_type[i]; + buf[n++] = mol_anchor[i]; + buf[n++] = mol_local[i]; - if (mbx_aspc_enabled) - for (int j = 0; j < aspc_per_atom_size; ++j) buf[n++] = aspc_dip_hist[i][j]; + if (mbx_aspc_enabled) + for (int j = 0; j < aspc_per_atom_size; ++j) buf[n++] = aspc_dip_hist[i][j]; - // don't need to exchange dipoles that will be written to dump file - // if (print_dipoles) - // for(int j = 0; j<9; ++j) buf[n++] = mbx_dip[i][j]; + // don't need to exchange dipoles that will be written to dump file + // if (print_dipoles) + // for(int j = 0; j<9; ++j) buf[n++] = mbx_dip[i][j]; - return n; + return n; } /* ---------------------------------------------------------------------- unpack values in local atom-based array from exchange with another proc ------------------------------------------------------------------------- */ -int FixMBX::unpack_exchange(int nlocal, double *buf) { - int n = 0; - mol_type[nlocal] = buf[n++]; - mol_anchor[nlocal] = buf[n++]; - mol_local[nlocal] = buf[n++]; +int FixMBX::unpack_exchange(int nlocal, double *buf) +{ + int n = 0; + mol_type[nlocal] = buf[n++]; + mol_anchor[nlocal] = buf[n++]; + mol_local[nlocal] = buf[n++]; - if (mbx_aspc_enabled) - for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[nlocal][j] = buf[n++]; + if (mbx_aspc_enabled) + for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[nlocal][j] = buf[n++]; - // don't need to exchange dipoles that will be written to dump file - // if (print_dipoles) - // for (int j=0; j<9; ++j) mbx_dip[nlocal][j] = buf[n++]; + // don't need to exchange dipoles that will be written to dump file + // if (print_dipoles) + // for (int j=0; j<9; ++j) mbx_dip[nlocal][j] = buf[n++]; - return n; + return n; } /* ---------------------------------------------------------------------- Initialize new MBX instance with all molecules ------------------------------------------------------------------------- */ -void FixMBX::mbx_init() { - mbxt_start(MBXT_INIT); +void FixMBX::mbx_init() +{ + mbxt_start(MBXT_INIT); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_init()\n", universe->iworld, me); #endif - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; #ifdef _DEBUG - printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, - atom->nlocal, atom->nghost, atom->nmax); + printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", + universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); #endif - // #ifdef _DEBUG - // MPI_Barrier(universe->uworld); - // for (int i = 0; i < comm->nprocs; ++i) { - // if (me == i) { - // printf("(%i, %i) nlocal= %i nghost= %i nall= %i\n", universe->iworld, me, nlocal, atom->nghost, - // nall); for (int j = 0; j < nall; ++j) - // printf("(%i, %i) j= %i tag= %i islocal= %i mtype= %s xyz= %f %f %f\n", universe->iworld, me, - // j, - // atom->tag[j], j < nlocal, mol_names[mol_type[j]], x[j][0], x[j][1], x[j][2]); - // } - // MPI_Barrier(universe->uworld); - // } - // #endif + // #ifdef _DEBUG + // MPI_Barrier(universe->uworld); + // for (int i = 0; i < comm->nprocs; ++i) { + // if (me == i) { + // printf("(%i, %i) nlocal= %i nghost= %i nall= %i\n", universe->iworld, me, nlocal, atom->nghost, + // nall); for (int j = 0; j < nall; ++j) + // printf("(%i, %i) j= %i tag= %i islocal= %i mtype= %s xyz= %f %f %f\n", universe->iworld, me, + // j, + // atom->tag[j], j < nlocal, mol_names[mol_type[j]], x[j][0], x[j][1], x[j][2]); + // } + // MPI_Barrier(universe->uworld); + // } + // #endif - mbx_num_atoms = 0; - mbx_num_ext = 0; + mbx_num_atoms = 0; + mbx_num_ext = 0; - std::vector molec; + std::vector molec; - double ximage[3]; + double ximage[3]; - int nm = 0; + int nm = 0; - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - std::vector xyz_ext; - std::vector chg_ext; - std::vector islocal_ext; - std::vector tag_ext; + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; - // loop over all atoms on proc (local + ghost) + // loop over all atoms on proc (local + ghost) - for (int i = 0; i < nall; ++i) { - // if anchor-atom, then add to MBX (currently assume molecule is intact) + for (int i = 0; i < nall; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) - if (mol_anchor[i]) { - std::vector names; - std::vector xyz; + if (mol_anchor[i]) { + std::vector names; + std::vector xyz; - const int mtype = mol_type[i]; + const int mtype = mol_type[i]; - int is_local = (i < nlocal); + int is_local = (i < nlocal); - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag[i]; + tagint anchor = tag[i]; - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom->map(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; - xyz_ext.push_back(x[i][0] - xlo); - xyz_ext.push_back(x[i][1] - ylo); - xyz_ext.push_back(x[i][2] - zlo); - chg_ext.push_back(q[i]); - islocal_ext.push_back(is_local); - tag_ext.push_back(anchor); + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); - mbx_num_ext++; + mbx_num_ext++; - // add info for monomer + // add info for monomer - } else if (add_monomer) { + } else if (add_monomer) { #else - if (add_monomer) { + if (add_monomer) { #endif - // add coordinates + // add coordinates - xyz.push_back(x[i][0] - xlo); - xyz.push_back(x[i][1] - ylo); - xyz.push_back(x[i][2] - zlo); + xyz.push_back(x[i][0] - xlo); + xyz.push_back(x[i][1] - ylo); + xyz.push_back(x[i][2] - zlo); - for (int j = 1; j < na; ++j) { - domain->closest_image(x[i], x[amap[j]], ximage); - xyz.push_back(ximage[0] - xlo); - xyz.push_back(ximage[1] - ylo); - xyz.push_back(ximage[2] - zlo); - } + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz.push_back(ximage[0] - xlo); + xyz.push_back(ximage[1] - ylo); + xyz.push_back(ximage[2] - zlo); + } - // add types - add_monomer_atom_types(mol_names[mtype], names); + // add types + add_monomer_atom_types(mol_names[mtype], names); - // add monomer + // add monomer - molec.push_back(nm); - nm++; + molec.push_back(nm); + nm++; - ptr_mbx->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx->AddMolecule(molec); + ptr_mbx->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx->AddMolecule(molec); - mbx_num_atoms += na; - } + mbx_num_atoms += na; + } - } // if(mol_anchor) + } // if(mol_anchor) - } // for(iiworld, me, mbx_num_atoms, - mbx_num_ext, chg_ext.size()); + printf("(%i,%i) mbx_num_atoms= %i mbx_num_ext= %i chg_ext.size()= %lu\n", universe->iworld, me, + mbx_num_atoms, mbx_num_ext, chg_ext.size()); #endif - if (mbx_num_atoms + mbx_num_ext == 0) { - mbxt_stop(MBXT_INIT); + if (mbx_num_atoms + mbx_num_ext == 0) { + mbxt_stop(MBXT_INIT); #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); #endif - return; - } - - int *pg = comm->procgrid; - ptr_mbx->SetMPI(world, pg[0], pg[1], pg[2]); - - // set MBX solvers - - if (use_json) { - ptr_mbx->SetUpFromJson(json_settings); - - // make sure cutoffs are consistent + return; + } - double mbx_cut = ptr_mbx->GetRealspaceCutoff(); - double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx->Get2bCutoff(); - if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx->Get3bCutoff(); - if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx->Get4bCutoff(); - if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - } else { - ptr_mbx->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx->SetUpFromJson(); - } + int *pg = comm->procgrid; + ptr_mbx->SetMPI(world, pg[0], pg[1], pg[2]); + + // set MBX solvers + + if (use_json) { + ptr_mbx->SetUpFromJson(json_settings); + + // make sure cutoffs are consistent + + double mbx_cut = ptr_mbx->GetRealspaceCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + } else { + ptr_mbx->SetRealspaceCutoff(pair_mbx->cut_global); + ptr_mbx->SetUpFromJson(); + } - // load external charged particles + // load external charged particles #ifndef _DEBUG_EFIELD - if (mbx_num_ext > 0) { - ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); - } + if (mbx_num_ext > 0) { + ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } #endif - // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver + // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver - std::vector box; - ptr_mbx->SetPBC(box); - - // std::vector egrid = ptr_mbx->GetFFTDimensionElectrostatics(0); - // std::vector dgrid = ptr_mbx->GetFFTDimensionDispersion(0); - - // if (print_settings && first_step) { - // std::string mbx_settings_ = ptr_mbx->GetCurrentSystemConfig(); - // if (screen) { - // fprintf(screen, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); - // fprintf(screen, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - // fprintf(screen, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - // } - // if (logfile) { - // fprintf(logfile, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); - // fprintf(logfile, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - // fprintf(logfile, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - // } - // } + std::vector box; + ptr_mbx->SetPBC(box); + + // std::vector egrid = ptr_mbx->GetFFTDimensionElectrostatics(0); + // std::vector dgrid = ptr_mbx->GetFFTDimensionDispersion(0); + + // if (print_settings && first_step) { + // std::string mbx_settings_ = ptr_mbx->GetCurrentSystemConfig(); + // if (screen) { + // fprintf(screen, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); + // fprintf(screen, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + // fprintf(screen, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + // } + // if (logfile) { + // fprintf(logfile, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); + // fprintf(logfile, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); + // fprintf(logfile, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + // } + // } #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_INIT); + mbxt_stop(MBXT_INIT); } /* ---------------------------------------------------------------------- Initialize new MBX instance with all molecules that have local atom ------------------------------------------------------------------------- */ -void FixMBX::mbx_init_local() { - mbxt_start(MBXT_INIT_LOCAL); +void FixMBX::mbx_init_local() +{ + mbxt_start(MBXT_INIT_LOCAL); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_init_local()\n", universe->iworld, me); #endif - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; #ifdef _DEBUG - printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, - atom->nlocal, atom->nghost, atom->nmax); + printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", + universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); #endif - mbx_num_atoms_local = 0; - mbx_num_ext_local = 0; + mbx_num_atoms_local = 0; + mbx_num_ext_local = 0; - for (int i = 0; i < nall; ++i) mol_local[i] = 0; + for (int i = 0; i < nall; ++i) mol_local[i] = 0; - // add all local+ghost monomers + // add all local+ghost monomers - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i]) mol_local[i] = 1; - } + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) mol_local[i] = 1; + } - // remove ghost monomers that are periodic images of local monomer - // -- just an artifact for small systems and PBC - // -- should be able to remove this + // remove ghost monomers that are periodic images of local monomer + // -- just an artifact for small systems and PBC + // -- should be able to remove this - // Look for atoms that are local (0map(atom->tag[i]); - if (indx < nlocal && mol_local[indx]) mol_local[i] = 0; - } + for (int i = nlocal; i < nall; ++i) { + if (mol_anchor[i]) { + const int indx = atom->map(atom->tag[i]); + if (indx < nlocal && mol_local[indx]) mol_local[i] = 0; } + } - // remove ghost monomers that are periodic images of ghost monomer - // -- just an artifact for small systems and PBC - // -- should be able to remove this - - double ximage[3]; - for (int i = nlocal; i < nall - 1; ++i) { - if (mol_anchor[i] && mol_local[i]) { - for (int j = i + 1; j < nall; ++j) { - if (mol_anchor[j] && mol_local[j]) { - domain->closest_image(x[i], x[j], ximage); - double dx = x[i][0] - ximage[0]; - double dy = x[i][1] - ximage[1]; - double dz = x[i][2] - ximage[2]; - double rsq = dx * dx + dy * dy + dz * dz; - if (rsq < 0.00001) mol_local[j] = 0; - } - } + // remove ghost monomers that are periodic images of ghost monomer + // -- just an artifact for small systems and PBC + // -- should be able to remove this + + double ximage[3]; + for (int i = nlocal; i < nall - 1; ++i) { + if (mol_anchor[i] && mol_local[i]) { + for (int j = i + 1; j < nall; ++j) { + if (mol_anchor[j] && mol_local[j]) { + domain->closest_image(x[i], x[j], ximage); + double dx = x[i][0] - ximage[0]; + double dy = x[i][1] - ximage[1]; + double dz = x[i][2] - ximage[2]; + double rsq = dx * dx + dy * dy + dz * dz; + if (rsq < 0.00001) mol_local[j] = 0; } + } } + } - std::vector molec; + std::vector molec; - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - std::vector xyz_ext; - std::vector chg_ext; - std::vector islocal_ext; - std::vector tag_ext; + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; - // loop over all atoms on proc + // loop over all atoms on proc - int nm = 0; + int nm = 0; - for (int i = 0; i < nall; ++i) { - // if anchor-atom, then add to MBX (currently assume molecule is intact) + for (int i = 0; i < nall; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) - if (mol_anchor[i] && mol_local[i]) { - std::vector names; - std::vector xyz; + if (mol_anchor[i] && mol_local[i]) { + std::vector names; + std::vector xyz; - const int mtype = mol_type[i]; + const int mtype = mol_type[i]; - int is_local = (i < nlocal); + int is_local = (i < nlocal); - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag[i]; + tagint anchor = tag[i]; - // TODO fix this if monomer becomes too lurge - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom->map(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + // TODO fix this if monomer becomes too lurge + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; - xyz_ext.push_back(x[i][0] - xlo); - xyz_ext.push_back(x[i][1] - ylo); - xyz_ext.push_back(x[i][2] - zlo); - chg_ext.push_back(q[i]); - islocal_ext.push_back(is_local); - tag_ext.push_back(anchor); + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); - mbx_num_ext_local++; + mbx_num_ext_local++; - // add info for monomer + // add info for monomer - } else if (add_monomer) { + } else if (add_monomer) { #else - if (add_monomer) { + if (add_monomer) { #endif - // add coordinates + // add coordinates - xyz.push_back(x[i][0] - xlo); - xyz.push_back(x[i][1] - ylo); - xyz.push_back(x[i][2] - zlo); + xyz.push_back(x[i][0] - xlo); + xyz.push_back(x[i][1] - ylo); + xyz.push_back(x[i][2] - zlo); - for (int j = 1; j < na; ++j) { - domain->closest_image(x[i], x[amap[j]], ximage); - xyz.push_back(ximage[0] - xlo); - xyz.push_back(ximage[1] - ylo); - xyz.push_back(ximage[2] - zlo); - } + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz.push_back(ximage[0] - xlo); + xyz.push_back(ximage[1] - ylo); + xyz.push_back(ximage[2] - zlo); + } - add_monomer_atom_types(mol_names[mtype], names); + add_monomer_atom_types(mol_names[mtype], names); - molec.push_back(nm++); + molec.push_back(nm++); - ptr_mbx_local->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx_local->AddMolecule(molec); + ptr_mbx_local->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx_local->AddMolecule(molec); - mbx_num_atoms_local += na; - } + mbx_num_atoms_local += na; + } - } // if(mol_anchor) + } // if(mol_anchor) - } // for(iiworld, me, - mbx_num_atoms_local, mbx_num_ext_local, chg_ext.size()); + printf("(%i,%i) mbx_num_atoms_local= %i mbx_num_ext_local= %i chg_ext.size()= %lu\n", + universe->iworld, me, mbx_num_atoms_local, mbx_num_ext_local, chg_ext.size()); #endif - // setup MPI in MBX solver - - int *pg = comm->procgrid; - ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); - - int err = ptr_mbx_local->TestMPI(); - if (err == -1) - error->all(FLERR, "[MBX] MPI not initialized\n"); - else if (err == -2) { - if (me == 0 && first_step) error->all(FLERR, "[MBX] MPI not enabled. FULL terms computed on rank 0\n"); - mbx_mpi_enabled = false; - } - - // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver - - // set MBX solvers + // setup MPI in MBX solver - if (use_json) { - ptr_mbx_local->SetUpFromJson(json_settings); + int *pg = comm->procgrid; + ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); - // make sure cutoffs are consistent + int err = ptr_mbx_local->TestMPI(); + if (err == -1) + error->all(FLERR, "[MBX] MPI not initialized\n"); + else if (err == -2) { + if (me == 0 && first_step) + error->all(FLERR, "[MBX] MPI not enabled. FULL terms computed on rank 0\n"); + mbx_mpi_enabled = false; + } - double mbx_cut = ptr_mbx_local->GetRealspaceCutoff(); - double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx_local->Get2bCutoff(); - if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx_local->Get3bCutoff(); - if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx_local->Get4bCutoff(); - if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - } else { - ptr_mbx_local->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx_local->SetUpFromJson(); - } + // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver + + // set MBX solvers + + if (use_json) { + ptr_mbx_local->SetUpFromJson(json_settings); + + // make sure cutoffs are consistent + + double mbx_cut = ptr_mbx_local->GetRealspaceCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx_local->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx_local->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx_local->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + } else { + ptr_mbx_local->SetRealspaceCutoff(pair_mbx->cut_global); + ptr_mbx_local->SetUpFromJson(); + } - // load external charged particles + // load external charged particles #ifndef _DEBUG_EFIELD - if (mbx_num_ext_local > 0) { - ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); - } + if (mbx_num_ext_local > 0) { + ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } #endif - std::vector box; - // ptr_mbx_local->SetPBC(box); + std::vector box; + // ptr_mbx_local->SetPBC(box); - if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) - error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); - box = std::vector(9, 0.0); + box = std::vector(9, 0.0); - box[0] = domain->xprd; + box[0] = domain->xprd; - box[3] = domain->xy; - box[4] = domain->yprd; + box[3] = domain->xy; + box[4] = domain->yprd; - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; - ptr_mbx_local->SetPBC(box); - ptr_mbx_local->SetBoxPMElocal(box); + ptr_mbx_local->SetPBC(box); + ptr_mbx_local->SetBoxPMElocal(box); - ptr_mbx_local->SetPeriodicity(!domain->nonperiodic); + ptr_mbx_local->SetPeriodicity(!domain->nonperiodic); - std::vector egrid = ptr_mbx_local->GetFFTDimensionElectrostatics(1); - std::vector dgrid = ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase + std::vector egrid = ptr_mbx_local->GetFFTDimensionElectrostatics(1); + std::vector dgrid = + ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase - if (print_settings && first_step) { - std::string mbx_settings_ = ptr_mbx_local->GetCurrentSystemConfig(); - if (screen) { - fprintf(screen, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(screen, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - fprintf(screen, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } - if (logfile) { - fprintf(logfile, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(logfile, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - fprintf(logfile, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } + if (print_settings && first_step) { + std::string mbx_settings_ = ptr_mbx_local->GetCurrentSystemConfig(); + if (screen) { + fprintf(screen, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(screen, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], + egrid[2]); + fprintf(screen, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + if (logfile) { + fprintf(logfile, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(logfile, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], + egrid[2]); + fprintf(logfile, "[MBX] LOCAL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); } + } - // check if using cg or aspc integrator for MBX dipoles + // check if using cg or aspc integrator for MBX dipoles - if (first_step) { - std::string dip_method = ptr_mbx->GetDipoleMethod(); + if (first_step) { + std::string dip_method = ptr_mbx->GetDipoleMethod(); - if (dip_method == "aspc") { - mbx_aspc_enabled = true; + if (dip_method == "aspc") { + mbx_aspc_enabled = true; - memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); - } else if (!(dip_method == "cg")) { - error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); - } + memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); + } else if (!(dip_method == "cg")) { + error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); } + } - if (mbx_aspc_enabled) mbx_init_dipole_history_local(); + if (mbx_aspc_enabled) mbx_init_dipole_history_local(); #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init_local()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_INIT_LOCAL); + mbxt_stop(MBXT_INIT_LOCAL); } /* ---------------------------------------------------------------------- @@ -1597,1016 +1666,1061 @@ void FixMBX::mbx_init_local() { (for debugging purposes) ------------------------------------------------------------------------- */ -void FixMBX::mbx_init_full() { - mbxt_start(MBXT_INIT_FULL); +void FixMBX::mbx_init_full() +{ + mbxt_start(MBXT_INIT_FULL); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_full()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_init_full()\n", universe->iworld, me); #endif - if (first_step) { - memory->create(nlocal_rank, comm->nprocs, "fixmbx::nlocal_rank"); - memory->create(nlocal_disp, comm->nprocs, "fixmbx::nlocal_disp"); - memory->create(nlocal_rank3, comm->nprocs, "fixmbx::nlocal_rank3"); - memory->create(nlocal_disp3, comm->nprocs, "fixmbx::nlocal_disp3"); - - memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); - memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); - memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); - memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); - memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... - memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); - memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); - } + if (first_step) { + memory->create(nlocal_rank, comm->nprocs, "fixmbx::nlocal_rank"); + memory->create(nlocal_disp, comm->nprocs, "fixmbx::nlocal_disp"); + memory->create(nlocal_rank3, comm->nprocs, "fixmbx::nlocal_rank3"); + memory->create(nlocal_disp3, comm->nprocs, "fixmbx::nlocal_disp3"); + + memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); + memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); + memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); + memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); + memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... + memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); + memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); + } - // gather data from other MPI ranks + // gather data from other MPI ranks - int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - const int natoms = atom->natoms; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + const int natoms = atom->natoms; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; - MPI_Gather(&nlocal, 1, MPI_INT, nlocal_rank, 1, MPI_INT, 0, world); + MPI_Gather(&nlocal, 1, MPI_INT, nlocal_rank, 1, MPI_INT, 0, world); - if (comm->me == 0) { - nlocal_disp[0] = 0; - for (int i = 1; i < comm->nprocs; ++i) nlocal_disp[i] = nlocal_disp[i - 1] + nlocal_rank[i - 1]; + if (comm->me == 0) { + nlocal_disp[0] = 0; + for (int i = 1; i < comm->nprocs; ++i) nlocal_disp[i] = nlocal_disp[i - 1] + nlocal_rank[i - 1]; - for (int i = 0; i < comm->nprocs; ++i) { - nlocal_rank3[i] = nlocal_rank[i] * 3; - nlocal_disp3[i] = nlocal_disp[i] * 3; - } + for (int i = 0; i < comm->nprocs; ++i) { + nlocal_rank3[i] = nlocal_rank[i] * 3; + nlocal_disp3[i] = nlocal_disp[i] * 3; } + } - MPI_Gatherv(mol_anchor, nlocal, MPI_INT, mol_anchor_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); - MPI_Gatherv(mol_type, nlocal, MPI_INT, mol_type_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); - MPI_Gatherv(tag, nlocal, MPI_INT, tag_full, nlocal_rank, nlocal_disp, MPI_INT, 0, world); // not safe if BIG + MPI_Gatherv(mol_anchor, nlocal, MPI_INT, mol_anchor_full, nlocal_rank, nlocal_disp, MPI_INT, 0, + world); + MPI_Gatherv(mol_type, nlocal, MPI_INT, mol_type_full, nlocal_rank, nlocal_disp, MPI_INT, 0, + world); + MPI_Gatherv(tag, nlocal, MPI_INT, tag_full, nlocal_rank, nlocal_disp, MPI_INT, 0, + world); // not safe if BIG - MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, MPI_DOUBLE, 0, world); + MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, + MPI_DOUBLE, 0, world); - // if not master rank, then nothing else to do + // if not master rank, then nothing else to do - if (comm->me) { + if (comm->me) { #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); #endif - return; - } + return; + } - // construct atom map + // construct atom map - for (int i = 0; i < natoms; ++i) atom_map_full[tag_full[i]] = i; + for (int i = 0; i < natoms; ++i) atom_map_full[tag_full[i]] = i; - std::vector molec; + std::vector molec; - // loop over all atoms on proc (local + ghost) + // loop over all atoms on proc (local + ghost) - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - std::vector xyz_ext; - std::vector chg_ext; - std::vector islocal_ext; - std::vector tag_ext; + std::vector xyz_ext; + std::vector chg_ext; + std::vector islocal_ext; + std::vector tag_ext; - int nm = 0; + int nm = 0; - mbx_num_atoms_full = 0; - mbx_num_ext_full = 0; + mbx_num_atoms_full = 0; + mbx_num_ext_full = 0; - for (int i = 0; i < natoms; ++i) { - // if anchor-atom, then add to MBX (currently assume molecule is intact) + for (int i = 0; i < natoms; ++i) { + // if anchor-atom, then add to MBX (currently assume molecule is intact) - if (mol_anchor_full[i]) { - std::vector names; - std::vector xyz; + if (mol_anchor_full[i]) { + std::vector names; + std::vector xyz; - const int mtype = mol_type_full[i]; + const int mtype = mol_type_full[i]; - int is_local = 1; + int is_local = 1; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag_full[i]; + tagint anchor = tag_full[i]; - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom_map_full[anchor + j]; - if (amap[j] == -1) { - error->one(FLERR, "Molecule not intact"); - add_monomer = false; - } - } + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom_map_full[anchor + j]; + if (amap[j] == -1) { + error->one(FLERR, "Molecule not intact"); + add_monomer = false; + } + } - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; - xyz_ext.push_back(x[i][0] - xlo); - xyz_ext.push_back(x[i][1] - ylo); - xyz_ext.push_back(x[i][2] - zlo); - chg_ext.push_back(q[i]); - islocal_ext.push_back(is_local); - tag_ext.push_back(anchor); + xyz_ext.push_back(x[i][0] - xlo); + xyz_ext.push_back(x[i][1] - ylo); + xyz_ext.push_back(x[i][2] - zlo); + chg_ext.push_back(q[i]); + islocal_ext.push_back(is_local); + tag_ext.push_back(anchor); - mbx_num_ext_full++; + mbx_num_ext_full++; - // add info for monomer + // add info for monomer - } else if (add_monomer) { + } else if (add_monomer) { #else - if (add_monomer) { + if (add_monomer) { #endif - // add coordinates + // add coordinates - xyz.push_back(x_full[i][0] - xlo); - xyz.push_back(x_full[i][1] - ylo); - xyz.push_back(x_full[i][2] - zlo); + xyz.push_back(x_full[i][0] - xlo); + xyz.push_back(x_full[i][1] - ylo); + xyz.push_back(x_full[i][2] - zlo); - for (int j = 1; j < na; ++j) { - xyz.push_back(x_full[amap[j]][0] - xlo); - xyz.push_back(x_full[amap[j]][1] - ylo); - xyz.push_back(x_full[amap[j]][2] - zlo); - } + for (int j = 1; j < na; ++j) { + xyz.push_back(x_full[amap[j]][0] - xlo); + xyz.push_back(x_full[amap[j]][1] - ylo); + xyz.push_back(x_full[amap[j]][2] - zlo); + } - // add types + // add types - add_monomer_atom_types(mol_names[mtype], names); + add_monomer_atom_types(mol_names[mtype], names); - // add monomer + // add monomer - molec.push_back(nm); - nm++; + molec.push_back(nm); + nm++; - ptr_mbx_full->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx_full->AddMolecule(molec); + ptr_mbx_full->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + ptr_mbx_full->AddMolecule(molec); - mbx_num_atoms_full += na; - } + mbx_num_atoms_full += na; + } - } // if(mol_anchor) + } // if(mol_anchor) - } // for(iSetUpFromJson(json_settings); + if (use_json) { + ptr_mbx_full->SetUpFromJson(json_settings); - // make sure cutoffs are consistent + // make sure cutoffs are consistent - double mbx_cut = ptr_mbx_full->GetRealspaceCutoff(); - double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx_full->Get2bCutoff(); - if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx_full->Get3bCutoff(); - if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx_full->Get4bCutoff(); - if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This may be changed in a future release.)"); - } else { - ptr_mbx_full->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx_full->SetUpFromJson(); - } + double mbx_cut = ptr_mbx_full->GetRealspaceCutoff(); + double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); + if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + double mbx_2b_cut = ptr_mbx_full->Get2bCutoff(); + if (mbx_2b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_3b_cut = ptr_mbx_full->Get3bCutoff(); + if (mbx_3b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + double mbx_4b_cut = ptr_mbx_full->Get4bCutoff(); + if (mbx_4b_cut > mbx_cut) + error->one(FLERR, + "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " + "may be changed in a future release.)"); + } else { + ptr_mbx_full->SetRealspaceCutoff(pair_mbx->cut_global); + ptr_mbx_full->SetUpFromJson(); + } - // load external charged particles + // load external charged particles #ifndef _DEBUG_EFIELD - if (mbx_num_ext_full > 0) { - ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); - } + if (mbx_num_ext_full > 0) { + ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + } #endif - std::vector box; + std::vector box; - if (!domain->nonperiodic) { - box = std::vector(9, 0.0); + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); - box[0] = domain->xprd; + box[0] = domain->xprd; - box[3] = domain->xy; - box[4] = domain->yprd; + box[3] = domain->xy; + box[4] = domain->yprd; - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; - } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); - ptr_mbx_full->SetPBC(box); + ptr_mbx_full->SetPBC(box); - std::vector egrid = ptr_mbx_full->GetFFTDimensionElectrostatics(0); - std::vector dgrid = ptr_mbx_full->GetFFTDimensionDispersion(0); + std::vector egrid = ptr_mbx_full->GetFFTDimensionElectrostatics(0); + std::vector dgrid = ptr_mbx_full->GetFFTDimensionDispersion(0); - if (print_settings && first_step) { - std::string mbx_settings_ = ptr_mbx_full->GetCurrentSystemConfig(); - if (screen) { - fprintf(screen, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(screen, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - fprintf(screen, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } - if (logfile) { - fprintf(logfile, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(logfile, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - fprintf(logfile, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } + if (print_settings && first_step) { + std::string mbx_settings_ = ptr_mbx_full->GetCurrentSystemConfig(); + if (screen) { + fprintf(screen, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(screen, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], + egrid[2]); + fprintf(screen, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); + } + if (logfile) { + fprintf(logfile, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); + fprintf(logfile, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], + egrid[2]); + fprintf(logfile, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); } + } - // check if using cg or aspc integrator for MBX dipoles + // check if using cg or aspc integrator for MBX dipoles - if (first_step) { - std::string dip_method = ptr_mbx->GetDipoleMethod(); + if (first_step) { + std::string dip_method = ptr_mbx->GetDipoleMethod(); - if (dip_method == "aspc") { - mbx_aspc_enabled = true; + if (dip_method == "aspc") { + mbx_aspc_enabled = true; - memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); - } else if (!(dip_method == "cg")) { - error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); - } + memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); + } else if (!(dip_method == "cg")) { + error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); } + } - if (mbx_aspc_enabled) { - error->one(FLERR, "mbx_init_dipole_history_full() not yet implemented. Why are you using serial MBX?"); - // mbx_init_dipole_history_full(); - } + if (mbx_aspc_enabled) { + error->one(FLERR, + "mbx_init_dipole_history_full() not yet implemented. Why are you using serial MBX?"); + // mbx_init_dipole_history_full(); + } #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_INIT_FULL); + mbxt_stop(MBXT_INIT_FULL); } /* ---------------------------------------------------------------------- Update MBX instance for all molecules ------------------------------------------------------------------------- */ -void FixMBX::mbx_update_xyz() { - mbxt_start(MBXT_UPDATE_XYZ); +void FixMBX::mbx_update_xyz() +{ + mbxt_start(MBXT_UPDATE_XYZ); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_update_xyz()\n", universe->iworld, me); #endif - // update coordinates + // update coordinates - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; - if (mbx_num_atoms + mbx_num_ext == 0) { - mbxt_stop(MBXT_UPDATE_XYZ); - return; - } + if (mbx_num_atoms + mbx_num_ext == 0) { + mbxt_stop(MBXT_UPDATE_XYZ); + return; + } - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - double ximage[3]; + double ximage[3]; - std::vector xyz(mbx_num_atoms * 3); + std::vector xyz(mbx_num_atoms * 3); - std::vector xyz_ext(mbx_num_ext * 3); - std::vector chg_ext(mbx_num_ext); + std::vector xyz_ext(mbx_num_ext * 3); + std::vector chg_ext(mbx_num_ext); - int indx = 0; - int indx_ext = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i]) { - const int mtype = mol_type[i]; + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag[i]; + tagint anchor = tag[i]; - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom->map(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; - xyz_ext[indx_ext * 3] = x[i][0] - xlo; - xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; - xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; - chg_ext[indx_ext] = q[i]; + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; - indx_ext++; + indx_ext++; - // add info for monomer + // add info for monomer - } else if (add_monomer) { + } else if (add_monomer) { #else - if (add_monomer) { + if (add_monomer) { #endif - // add coordinates + // add coordinates - xyz[indx * 3] = x[i][0] - xlo; - xyz[indx * 3 + 1] = x[i][1] - ylo; - xyz[indx * 3 + 2] = x[i][2] - zlo; + xyz[indx * 3] = x[i][0] - xlo; + xyz[indx * 3 + 1] = x[i][1] - ylo; + xyz[indx * 3 + 2] = x[i][2] - zlo; - for (int j = 1; j < na; ++j) { - domain->closest_image(x[i], x[amap[j]], ximage); - xyz[(indx + j) * 3] = ximage[0] - xlo; - xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; - xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; - } + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz[(indx + j) * 3] = ximage[0] - xlo; + xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; + xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; + } - indx += na; - } + indx += na; + } - } // if(mol_anchor) + } // if(mol_anchor) - } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx->SetRealXyz(xyz); + if (xyz.size() != indx * 3) error->one(FLERR, "Inconsistent # of atoms"); + ptr_mbx->SetRealXyz(xyz); - if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - if (mbx_num_ext > 0) { - ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); - } + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + if (mbx_num_ext > 0) { ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); } #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_update_xyz()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_UPDATE_XYZ); + mbxt_stop(MBXT_UPDATE_XYZ); } /* ---------------------------------------------------------------------- Update MBX instance for local molecules + plus halo ------------------------------------------------------------------------- */ -void FixMBX::mbx_update_xyz_local() { - mbxt_start(MBXT_UPDATE_XYZ_LOCAL); +void FixMBX::mbx_update_xyz_local() +{ + mbxt_start(MBXT_UPDATE_XYZ_LOCAL); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_update_xyz_local()\n", universe->iworld, me); #endif - // update if box changes - // need to update box passed to PME solver + // update if box changes + // need to update box passed to PME solver - if (domain->box_change) { - std::vector box; + if (domain->box_change) { + std::vector box; - if (!domain->nonperiodic) { - box = std::vector(9, 0.0); + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); - box[0] = domain->xprd; + box[0] = domain->xprd; - box[3] = domain->xy; - box[4] = domain->yprd; + box[3] = domain->xy; + box[4] = domain->yprd; - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; - } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); - ptr_mbx_local->SetPBC(box); - ptr_mbx_local->SetBoxPMElocal(box); - } + ptr_mbx_local->SetPBC(box); + ptr_mbx_local->SetBoxPMElocal(box); + } - // update coordinates + // update coordinates - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; - if (mbx_num_atoms_local + mbx_num_ext_local == 0) { - mbxt_stop(MBXT_UPDATE_XYZ); - return; - } + if (mbx_num_atoms_local + mbx_num_ext_local == 0) { + mbxt_stop(MBXT_UPDATE_XYZ); + return; + } - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - double ximage[3]; + double ximage[3]; - std::vector xyz(mbx_num_atoms_local * 3); + std::vector xyz(mbx_num_atoms_local * 3); - std::vector xyz_ext(mbx_num_ext_local * 3); - std::vector chg_ext(mbx_num_ext_local); + std::vector xyz_ext(mbx_num_ext_local * 3); + std::vector chg_ext(mbx_num_ext_local); - int indx = 0; - int indx_ext = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag[i]; + tagint anchor = tag[i]; - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom->map(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; + if (strcmp("dp1", mol_names[mtype]) == 0) { + add_monomer = false; - xyz_ext[indx_ext * 3] = x[i][0] - xlo; - xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; - xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; - chg_ext[indx_ext] = q[i]; + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; - indx_ext++; + indx_ext++; - // add info for monomer + // add info for monomer - } else if (add_monomer) { + } else if (add_monomer) { #else - if (add_monomer) { + if (add_monomer) { #endif - // add coordinates + // add coordinates - xyz[indx * 3] = x[i][0] - xlo; - xyz[indx * 3 + 1] = x[i][1] - ylo; - xyz[indx * 3 + 2] = x[i][2] - zlo; + xyz[indx * 3] = x[i][0] - xlo; + xyz[indx * 3 + 1] = x[i][1] - ylo; + xyz[indx * 3 + 2] = x[i][2] - zlo; - for (int j = 1; j < na; ++j) { - domain->closest_image(x[i], x[amap[j]], ximage); - xyz[(indx + j) * 3] = ximage[0] - xlo; - xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; - xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; - } + for (int j = 1; j < na; ++j) { + domain->closest_image(x[i], x[amap[j]], ximage); + xyz[(indx + j) * 3] = ximage[0] - xlo; + xyz[(indx + j) * 3 + 1] = ximage[1] - ylo; + xyz[(indx + j) * 3 + 2] = ximage[2] - zlo; + } - indx += na; - } + indx += na; + } - } // if(mol_anchor) + } // if(mol_anchor) - } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx_local->SetRealXyz(xyz); + if (xyz.size() != indx * 3) error->one(FLERR, "Inconsistent # of atoms"); + ptr_mbx_local->SetRealXyz(xyz); - if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - if (mbx_num_ext_local > 0) { - ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); - } + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + if (mbx_num_ext_local > 0) { ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); } #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_update_xyz_local()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); + mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); } /* ---------------------------------------------------------------------- Update MBX instance for all molecules ------------------------------------------------------------------------- */ -void FixMBX::mbx_update_xyz_full() { - mbxt_start(MBXT_UPDATE_XYZ_FULL); +void FixMBX::mbx_update_xyz_full() +{ + mbxt_start(MBXT_UPDATE_XYZ_FULL); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz_full()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_update_xyz_full()\n", universe->iworld, me); #endif - // gather coordinates + // gather coordinates - const int nlocal = atom->nlocal; - const int natoms = atom->natoms; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; + const int nlocal = atom->nlocal; + const int natoms = atom->natoms; + tagint *tag = atom->tag; + double **x = atom->x; + double *q = atom->q; - // update coordinates + // update coordinates - MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, MPI_DOUBLE, 0, world); + MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, + MPI_DOUBLE, 0, world); - // if not master rank, then nothing else to do + // if not master rank, then nothing else to do - if (comm->me) { - mbxt_stop(MBXT_UPDATE_XYZ_FULL); - return; - } + if (comm->me) { + mbxt_stop(MBXT_UPDATE_XYZ_FULL); + return; + } - // update if box changes + // update if box changes - if (domain->box_change) { - std::vector box; + if (domain->box_change) { + std::vector box; - if (!domain->nonperiodic) { - box = std::vector(9, 0.0); + if (!domain->nonperiodic) { + box = std::vector(9, 0.0); - box[0] = domain->xprd; + box[0] = domain->xprd; - box[3] = domain->xy; - box[4] = domain->yprd; + box[3] = domain->xy; + box[4] = domain->yprd; - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; + box[6] = domain->xz; + box[7] = domain->yz; + box[8] = domain->zprd; - } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) + error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); - ptr_mbx_full->SetPBC(box); - } + ptr_mbx_full->SetPBC(box); + } - // update coordinates + // update coordinates - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - std::vector xyz(natoms * 3); + std::vector xyz(natoms * 3); - std::vector xyz_ext(mbx_num_ext * 3); - std::vector chg_ext(mbx_num_ext); + std::vector xyz_ext(mbx_num_ext * 3); + std::vector chg_ext(mbx_num_ext); - int indx = 0; - int indx_ext = 0; - for (int i = 0; i < natoms; ++i) { - if (mol_anchor_full[i]) { - const int mtype = mol_type_full[i]; + int indx = 0; + int indx_ext = 0; + for (int i = 0; i < natoms; ++i) { + if (mol_anchor_full[i]) { + const int mtype = mol_type_full[i]; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // test if external charged particle + // test if external charged particle #ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - xyz_ext[indx_ext * 3] = x[i][0] - xlo; - xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; - xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; - chg_ext[indx_ext] = q[i]; + if (strcmp("dp1", mol_names[mtype]) == 0) { + xyz_ext[indx_ext * 3] = x[i][0] - xlo; + xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; + xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; + chg_ext[indx_ext] = q[i]; - indx_ext++; + indx_ext++; - } else { + } else { #endif - tagint anchor = tag_full[i]; - - xyz[indx * 3] = x_full[i][0] - xlo; - xyz[indx * 3 + 1] = x_full[i][1] - ylo; - xyz[indx * 3 + 2] = x_full[i][2] - zlo; - - for (int j = 1; j < na; ++j) { - int ii = atom_map_full[anchor + j]; - int jndx = 3 * j; - xyz[indx * 3 + jndx] = x_full[ii][0] - xlo; - xyz[indx * 3 + jndx + 1] = x_full[ii][1] - ylo; - xyz[indx * 3 + jndx + 2] = x_full[ii][2] - zlo; - } + tagint anchor = tag_full[i]; + + xyz[indx * 3] = x_full[i][0] - xlo; + xyz[indx * 3 + 1] = x_full[i][1] - ylo; + xyz[indx * 3 + 2] = x_full[i][2] - zlo; + + for (int j = 1; j < na; ++j) { + int ii = atom_map_full[anchor + j]; + int jndx = 3 * j; + xyz[indx * 3 + jndx] = x_full[ii][0] - xlo; + xyz[indx * 3 + jndx + 1] = x_full[ii][1] - ylo; + xyz[indx * 3 + jndx + 2] = x_full[ii][2] - zlo; + } - indx += na; + indx += na; #ifndef _DEBUG_EFIELD - } + } #endif - } // if(mol_anchor) + } // if(mol_anchor) - } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx_full->SetRealXyz(xyz); + if (xyz.size() != indx * 3) error->one(FLERR, "Inconsistent # of atoms"); + ptr_mbx_full->SetRealXyz(xyz); - if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext); + if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); + ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext); #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz_full()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_update_xyz_full()\n", universe->iworld, me); #endif - mbxt_stop(MBXT_UPDATE_XYZ_FULL); + mbxt_stop(MBXT_UPDATE_XYZ_FULL); } /* ---------------------------------------------------------------------- Initialize dipole history for local molecules + plus halo ------------------------------------------------------------------------- */ -void FixMBX::mbx_init_dipole_history_local() { - // mbxt_start(MBXT_INIT_DIPOLE_LOCAL); +void FixMBX::mbx_init_dipole_history_local() +{ + // mbxt_start(MBXT_INIT_DIPOLE_LOCAL); #ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_dipole_history_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Inside mbx_init_dipole_history_local()\n", universe->iworld, me); #endif - if (aspc_num_hist == 0) return; + if (aspc_num_hist == 0) return; - // sync dipole histories of ghost particles + // sync dipole histories of ghost particles - comm->forward_comm(this); + comm->forward_comm(this); - // update coordinates + // update coordinates - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - tagint *tag = atom->tag; - double **x = atom->x; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + tagint *tag = atom->tag; + double **x = atom->x; - if (mbx_num_atoms_local == 0) { - // mbxt_stop(MBXT_INIT_DIPOLE_LOCAL); - return; - } + if (mbx_num_atoms_local == 0) { + // mbxt_stop(MBXT_INIT_DIPOLE_LOCAL); + return; + } - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; + const double xlo = domain->boxlo[0]; + const double ylo = domain->boxlo[1]; + const double zlo = domain->boxlo[2]; - double ximage[3]; + double ximage[3]; - ptr_mbx_local->SetNumDipoleHistory(aspc_num_hist); + ptr_mbx_local->SetNumDipoleHistory(aspc_num_hist); - std::vector mbx_dip_history = std::vector(mbx_num_atoms_local * 3); + std::vector mbx_dip_history = std::vector(mbx_num_atoms_local * 3); - // following debug only works if all ranks contribute + // following debug only works if all ranks contribute #ifdef _DEBUG - MPI_Barrier(universe->uworld); - for (int ip = 0; ip < comm->nprocs; ++ip) { - if (me == ip) { + MPI_Barrier(universe->uworld); + for (int ip = 0; ip < comm->nprocs; ++ip) { + if (me == ip) { #endif - for (int h = 0; h < aspc_num_hist; ++h) { - // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= - // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); + for (int h = 0; h < aspc_num_hist; ++h) { + // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= + // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); - // for(int i=0; iiworld, me, h); + printf("(%i,%i) Setting dipole history %i\n", universe->iworld, me, h); #endif - int indx = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; + int indx = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // ids of particles in molecule on proc + // ids of particles in molecule on proc - tagint anchor = tag[i]; + tagint anchor = tag[i]; - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom->map(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } - // add info + // add info - if (add_monomer) { - // add coordinates + if (add_monomer) { + // add coordinates - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3]; - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 1]; - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 2]; + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 1]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 2]; #ifdef _DEBUG - printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, me, - atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], - aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); + printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, + me, atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], + aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); #endif - } // for(na) + } // for(na) - } // if(add_monomer) + } // if(add_monomer) - } // if(mol_anchor) + } // if(mol_anchor) - } // for(ione(FLERR, "Inconsistent # of atoms"); - // printf("calling SetDipoleHistory"); - ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); + if (mbx_num_atoms_local * 3 != indx) error->one(FLERR, "Inconsistent # of atoms"); + // printf("calling SetDipoleHistory"); + ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); - } // for(hist) + } // for(hist) #ifdef _DEBUG - } // if(proc) - MPI_Barrier(universe->uworld); - } // for(procs) + } // if(proc) + MPI_Barrier(universe->uworld); + } // for(procs) #endif #ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_dipole_history_local()\n", universe->iworld, me); + printf("[MBX] (%i,%i) Leaving mbx_init_dipole_history_local()\n", universe->iworld, me); #endif - // mbxt_stop(MBXT_UPDATE_INIT_DIPOLE_LOCAL); + // mbxt_stop(MBXT_UPDATE_INIT_DIPOLE_LOCAL); } /* ---------------------------------------------------------------------- Helper functions for timing ------------------------------------------------------------------------- */ -void FixMBX::mbxt_start(int T) { mbxt_time_start[T] = MPI_Wtime(); } +void FixMBX::mbxt_start(int T) +{ + mbxt_time_start[T] = MPI_Wtime(); +} -void FixMBX::mbxt_stop(int T) { - mbxt_time[T] += MPI_Wtime() - mbxt_time_start[T]; - mbxt_count[T]++; +void FixMBX::mbxt_stop(int T) +{ + mbxt_time[T] += MPI_Wtime() - mbxt_time_start[T]; + mbxt_count[T]++; } -void FixMBX::mbxt_print_time(const char *name, int T, double *d) { - double tavg = d[T]; - double tmin = d[MBXT_NUM_TIMERS + T]; - double tmax = d[MBXT_NUM_TIMERS * 2 + T]; +void FixMBX::mbxt_print_time(const char *name, int T, double *d) +{ + double tavg = d[T]; + double tmin = d[MBXT_NUM_TIMERS + T]; + double tmax = d[MBXT_NUM_TIMERS * 2 + T]; - double p = tmax / d[MBXT_NUM_TIMERS * 3] * 100.0; + double p = tmax / d[MBXT_NUM_TIMERS * 3] * 100.0; - if (screen) - fprintf(screen, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, mbxt_count[T], - p); + if (screen) + fprintf(screen, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, + mbxt_count[T], p); - if (logfile) - fprintf(logfile, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, mbxt_count[T], - p); + if (logfile) + fprintf(logfile, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, + mbxt_count[T], p); } -void FixMBX::mbxt_write_summary() { - double t[MBXT_NUM_TIMERS * 3 + 1]; - double *tavg = &t[0]; - double *tmin = &t[MBXT_NUM_TIMERS]; - double *tmax = &t[MBXT_NUM_TIMERS * 2]; +void FixMBX::mbxt_write_summary() +{ + double t[MBXT_NUM_TIMERS * 3 + 1]; + double *tavg = &t[0]; + double *tmin = &t[MBXT_NUM_TIMERS]; + double *tmax = &t[MBXT_NUM_TIMERS * 2]; - // total runtime since fix created + // total runtime since fix created - t[MBXT_NUM_TIMERS * 3] = MPI_Wtime() - mbxt_initial_time; + t[MBXT_NUM_TIMERS * 3] = MPI_Wtime() - mbxt_initial_time; - MPI_Reduce(mbxt_time, tavg, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(mbxt_time, tmin, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MIN, 0, world); - MPI_Reduce(mbxt_time, tmax, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce(mbxt_time, tavg, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(mbxt_time, tmin, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(mbxt_time, tmax, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MAX, 0, world); - if (me) return; + if (me) return; - for (int i = 0; i < MBXT_NUM_TIMERS; ++i) tavg[i] /= (double)nprocs; + for (int i = 0; i < MBXT_NUM_TIMERS; ++i) tavg[i] /= (double) nprocs; - if (screen) { - fprintf(screen, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); - fprintf(screen, "[MBX] Timing Summary\n"); - fprintf(screen, "[MBX] kernel tmin tavg tmax count %%total\n"); - fprintf(screen, "[MBX] -----------------------------------------------------------------------------------\n"); - } - if (logfile) { - fprintf(logfile, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); - fprintf(logfile, "[MBX] Timing Summary\n"); - fprintf(logfile, - "[MBX] kernel tmin tavg tmax count %%total\n"); - fprintf(logfile, "[MBX] -----------------------------------------------------------------------------------\n"); - } - - mbxt_print_time("INIT", MBXT_INIT, t); - mbxt_print_time("UPDATE_XYZ", MBXT_UPDATE_XYZ, t); - mbxt_print_time("ACCUMULATE_F", MBXT_ACCUMULATE_F, t); - - mbxt_print_time("E1B", MBXT_E1B, t); - mbxt_print_time("E2B_LOCAL", MBXT_E2B_LOCAL, t); - mbxt_print_time("E2B_GHOST", MBXT_E2B_GHOST, t); - mbxt_print_time("E3B_LOCAL", MBXT_E3B_LOCAL, t); - mbxt_print_time("E3B_GHOST", MBXT_E3B_GHOST, t); - mbxt_print_time("E4B_LOCAL", MBXT_E4B_LOCAL, t); - mbxt_print_time("E4B_GHOST", MBXT_E4B_GHOST, t); - mbxt_print_time("DISP", MBXT_DISP, t); - mbxt_print_time("DISP_PME", MBXT_DISP_PME, t); - mbxt_print_time("BUCK", MBXT_BUCK, t); - mbxt_print_time("ELE", MBXT_ELE, t); - - mbxt_print_time("INIT_FULL", MBXT_INIT_FULL, t); - mbxt_print_time("UPDATE_XYZ_FULL", MBXT_UPDATE_XYZ_FULL, t); - mbxt_print_time("ACCUMULATE_F_FULL", MBXT_ACCUMULATE_F_FULL, t); - - mbxt_print_time("INIT_LOCAL", MBXT_INIT_LOCAL, t); - mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_UPDATE_XYZ_LOCAL, t); - mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_ACCUMULATE_F_LOCAL, t); + if (screen) { + fprintf(screen, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(screen, "[MBX] Timing Summary\n"); + fprintf(screen, + "[MBX] kernel tmin tavg tmax count " + "%%total\n"); + fprintf( + screen, + "[MBX] " + "-----------------------------------------------------------------------------------\n"); + } + if (logfile) { + fprintf(logfile, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(logfile, "[MBX] Timing Summary\n"); + fprintf(logfile, + "[MBX] kernel tmin tavg tmax count " + "%%total\n"); + fprintf( + logfile, + "[MBX] " + "-----------------------------------------------------------------------------------\n"); + } - if (screen) { - fprintf(screen, "\n\n[MBX] Electrostatics Summary\n"); - fprintf(screen, "[MBX] kernel tmin tavg tmax count %%total\n"); - fprintf(screen, "[MBX] -----------------------------------------------------------------------------------\n"); - } - if (logfile) { - fprintf(logfile, "\n\n[MBX] Electrostatics Summary\n"); - fprintf(logfile, - "[MBX] kernel tmin tavg tmax count %%total\n"); - fprintf(logfile, "[MBX] -----------------------------------------------------------------------------------\n"); - } + mbxt_print_time("INIT", MBXT_INIT, t); + mbxt_print_time("UPDATE_XYZ", MBXT_UPDATE_XYZ, t); + mbxt_print_time("ACCUMULATE_F", MBXT_ACCUMULATE_F, t); + + mbxt_print_time("E1B", MBXT_E1B, t); + mbxt_print_time("E2B_LOCAL", MBXT_E2B_LOCAL, t); + mbxt_print_time("E2B_GHOST", MBXT_E2B_GHOST, t); + mbxt_print_time("E3B_LOCAL", MBXT_E3B_LOCAL, t); + mbxt_print_time("E3B_GHOST", MBXT_E3B_GHOST, t); + mbxt_print_time("E4B_LOCAL", MBXT_E4B_LOCAL, t); + mbxt_print_time("E4B_GHOST", MBXT_E4B_GHOST, t); + mbxt_print_time("DISP", MBXT_DISP, t); + mbxt_print_time("DISP_PME", MBXT_DISP_PME, t); + mbxt_print_time("BUCK", MBXT_BUCK, t); + mbxt_print_time("ELE", MBXT_ELE, t); + + mbxt_print_time("INIT_FULL", MBXT_INIT_FULL, t); + mbxt_print_time("UPDATE_XYZ_FULL", MBXT_UPDATE_XYZ_FULL, t); + mbxt_print_time("ACCUMULATE_F_FULL", MBXT_ACCUMULATE_F_FULL, t); + + mbxt_print_time("INIT_LOCAL", MBXT_INIT_LOCAL, t); + mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_UPDATE_XYZ_LOCAL, t); + mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_ACCUMULATE_F_LOCAL, t); + + if (screen) { + fprintf(screen, "\n\n[MBX] Electrostatics Summary\n"); + fprintf(screen, + "[MBX] kernel tmin tavg tmax count " + "%%total\n"); + fprintf( + screen, + "[MBX] " + "-----------------------------------------------------------------------------------\n"); + } + if (logfile) { + fprintf(logfile, "\n\n[MBX] Electrostatics Summary\n"); + fprintf(logfile, + "[MBX] kernel tmin tavg tmax count " + "%%total\n"); + fprintf( + logfile, + "[MBX] " + "-----------------------------------------------------------------------------------\n"); + } - mbxt_print_time("ELE_PERMDIP_REAL", MBXT_ELE_PERMDIP_REAL, t); - mbxt_print_time("ELE_PERMDIP_PME", MBXT_ELE_PERMDIP_PME, t); + mbxt_print_time("ELE_PERMDIP_REAL", MBXT_ELE_PERMDIP_REAL, t); + mbxt_print_time("ELE_PERMDIP_PME", MBXT_ELE_PERMDIP_PME, t); - mbxt_print_time("ELE_DIPFIELD_REAL", MBXT_ELE_DIPFIELD_REAL, t); - mbxt_print_time("ELE_DIPFIELD_PME", MBXT_ELE_DIPFIELD_PME, t); + mbxt_print_time("ELE_DIPFIELD_REAL", MBXT_ELE_DIPFIELD_REAL, t); + mbxt_print_time("ELE_DIPFIELD_PME", MBXT_ELE_DIPFIELD_PME, t); - mbxt_print_time("ELE_GRAD_REAL", MBXT_ELE_GRAD_REAL, t); - mbxt_print_time("ELE_GRAD_PME", MBXT_ELE_GRAD_PME, t); - mbxt_print_time("ELE_GRAD_FIN", MBXT_ELE_GRAD_FIN, t); + mbxt_print_time("ELE_GRAD_REAL", MBXT_ELE_GRAD_REAL, t); + mbxt_print_time("ELE_GRAD_PME", MBXT_ELE_GRAD_PME, t); + mbxt_print_time("ELE_GRAD_FIN", MBXT_ELE_GRAD_FIN, t); - mbxt_print_time("ELE_PME_SETUP", MBXT_ELE_PME_SETUP, t); - mbxt_print_time("ELE_PME_C", MBXT_ELE_PME_C, t); - mbxt_print_time("ELE_PME_D", MBXT_ELE_PME_D, t); - mbxt_print_time("ELE_PME_E", MBXT_ELE_PME_E, t); + mbxt_print_time("ELE_PME_SETUP", MBXT_ELE_PME_SETUP, t); + mbxt_print_time("ELE_PME_C", MBXT_ELE_PME_C, t); + mbxt_print_time("ELE_PME_D", MBXT_ELE_PME_D, t); + mbxt_print_time("ELE_PME_E", MBXT_ELE_PME_E, t); - mbxt_print_time("DISP_PME_SETUP", MBXT_DISP_PME_SETUP, t); - mbxt_print_time("DISP_PME_E", MBXT_DISP_PME_E, t); + mbxt_print_time("DISP_PME_SETUP", MBXT_DISP_PME_SETUP, t); + mbxt_print_time("DISP_PME_E", MBXT_DISP_PME_E, t); - mbxt_print_time("ELE_COMM_REVFOR", MBXT_ELE_COMM_REVFOR, t); - mbxt_print_time("ELE_COMM_REVSET", MBXT_ELE_COMM_REVSET, t); - mbxt_print_time("ELE_COMM_REV", MBXT_ELE_COMM_REV, t); - mbxt_print_time("ELE_COMM_FORSET", MBXT_ELE_COMM_FORSET, t); - mbxt_print_time("ELE_COMM_FOR", MBXT_ELE_COMM_FOR, t); + mbxt_print_time("ELE_COMM_REVFOR", MBXT_ELE_COMM_REVFOR, t); + mbxt_print_time("ELE_COMM_REVSET", MBXT_ELE_COMM_REVSET, t); + mbxt_print_time("ELE_COMM_REV", MBXT_ELE_COMM_REV, t); + mbxt_print_time("ELE_COMM_FORSET", MBXT_ELE_COMM_FORSET, t); + mbxt_print_time("ELE_COMM_FOR", MBXT_ELE_COMM_FOR, t); } /* ---------------------------------------------------------------------- Helper functions for monomers ------------------------------------------------------------------------- */ -int FixMBX::get_num_atoms_per_monomer(char *name, bool &inc_e) { - int na; - inc_e = false; - - if (strcmp("h2o", name) == 0) - na = 3; - else if (strcmp("li+", name) == 0) - na = 1; - else if (strcmp("na+", name) == 0) - na = 1; - else if (strcmp("k+", name) == 0) - na = 1; - else if (strcmp("rb+", name) == 0) - na = 1; - else if (strcmp("cs+", name) == 0) - na = 1; - else if (strcmp("dp1", name) == 0) { - na = 1; - inc_e = true; - } else if (strcmp("f-", name) == 0) - na = 1; - else if (strcmp("cl-", name) == 0) - na = 1; - else if (strcmp("br-", name) == 0) - na = 1; - else if (strcmp("i-", name) == 0) - na = 1; - else if (strcmp("co2", name) == 0) - na = 3; - else if (strcmp("ch4", name) == 0) - na = 5; - else if (strcmp("he", name) == 0) - na = 1; - else if (strcmp("ar", name) == 0) - na = 1; - else if (strcmp("h2", name) == 0) - na = 2; - else if (strcmp("n2o5", name) == 0) - na = 7; - else if (strcmp("so4a", name) == 0) - na = 5; - else if (strcmp("co3a", name) == 0) - na = 4; - else if (strcmp("no3a", name) == 0) - na = 4; - else if (strcmp("dp2", name) == 0) - na = 2; - else - error->one(FLERR, "Unsupported molecule type in MBX"); - - return na; +int FixMBX::get_num_atoms_per_monomer(char *name, bool &inc_e) +{ + int na; + inc_e = false; + + if (strcmp("h2o", name) == 0) + na = 3; + else if (strcmp("li+", name) == 0) + na = 1; + else if (strcmp("na+", name) == 0) + na = 1; + else if (strcmp("k+", name) == 0) + na = 1; + else if (strcmp("rb+", name) == 0) + na = 1; + else if (strcmp("cs+", name) == 0) + na = 1; + else if (strcmp("dp1", name) == 0) { + na = 1; + inc_e = true; + } else if (strcmp("f-", name) == 0) + na = 1; + else if (strcmp("cl-", name) == 0) + na = 1; + else if (strcmp("br-", name) == 0) + na = 1; + else if (strcmp("i-", name) == 0) + na = 1; + else if (strcmp("co2", name) == 0) + na = 3; + else if (strcmp("ch4", name) == 0) + na = 5; + else if (strcmp("he", name) == 0) + na = 1; + else if (strcmp("ar", name) == 0) + na = 1; + else if (strcmp("h2", name) == 0) + na = 2; + else if (strcmp("n2o5", name) == 0) + na = 7; + else if (strcmp("so4a", name) == 0) + na = 5; + else if (strcmp("co3a", name) == 0) + na = 4; + else if (strcmp("no3a", name) == 0) + na = 4; + else if (strcmp("dp2", name) == 0) + na = 2; + else + error->one(FLERR, "Unsupported molecule type in MBX"); + + return na; } /* ---------------------------------------------------------------------- ------------------------------------------------------------------------- */ -int FixMBX::get_include_monomer(char *name, int anchor, bool &inc, bool &inc_e) { - inc = true; - inc_e = false; - int na = get_num_atoms_per_monomer(name, inc_e); +int FixMBX::get_include_monomer(char *name, int anchor, bool &inc, bool &inc_e) +{ + inc = true; + inc_e = false; + int na = get_num_atoms_per_monomer(name, inc_e); - for (int ii = 1; ii < na; ii++) { - if (atom->map(anchor + ii) < 0) { - inc = false; - break; - } + for (int ii = 1; ii < na; ii++) { + if (atom->map(anchor + ii) < 0) { + inc = false; + break; } + } #ifndef _DEBUG_EFIELD - if (strcmp("dp1", name) == 0) { - inc = false; - inc_e = true; - } + if (strcmp("dp1", name) == 0) { + inc = false; + inc_e = true; + } #endif - return na; + return na; } /* ---------------------------------------------------------------------- ------------------------------------------------------------------------- */ -void FixMBX::add_monomer_atom_types(char *name, std::vector &n) { - if (strcmp("h2o", name) == 0) { - n.push_back("O"); - n.push_back("H"); - n.push_back("H"); - } else if (strcmp("li+", name) == 0) { - n.push_back("Li"); - } else if (strcmp("na+", name) == 0) { - n.push_back("Na"); - } else if (strcmp("k+", name) == 0) { - n.push_back("K"); - } else if (strcmp("rb+", name) == 0) { - n.push_back("Rb"); - } else if (strcmp("cs+", name) == 0) { - n.push_back("Cs"); +void FixMBX::add_monomer_atom_types(char *name, std::vector &n) +{ + if (strcmp("h2o", name) == 0) { + n.push_back("O"); + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("li+", name) == 0) { + n.push_back("Li"); + } else if (strcmp("na+", name) == 0) { + n.push_back("Na"); + } else if (strcmp("k+", name) == 0) { + n.push_back("K"); + } else if (strcmp("rb+", name) == 0) { + n.push_back("Rb"); + } else if (strcmp("cs+", name) == 0) { + n.push_back("Cs"); #ifdef _DEBUG_EFIELD - } else if (strcmp("dp1", name) == 0) { - n.push_back("X"); + } else if (strcmp("dp1", name) == 0) { + n.push_back("X"); #endif - } else if (strcmp("f-", name) == 0) { - n.push_back("F"); - } else if (strcmp("cl-", name) == 0) { - n.push_back("Cl"); - } else if (strcmp("br-", name) == 0) { - n.push_back("Br"); - } else if (strcmp("i-", name) == 0) { - n.push_back("I"); - } else if (strcmp("he", name) == 0) { - n.push_back("He"); - } else if (strcmp("co2", name) == 0) { - n.push_back("C"); - n.push_back("O"); - n.push_back("O"); - } else if (strcmp("ch4", name) == 0) { - n.push_back("C"); - n.push_back("H"); - n.push_back("H"); - n.push_back("H"); - n.push_back("H"); - } else if (strcmp("ar", name) == 0) { - n.push_back("Ar"); - } else if (strcmp("h2", name) == 0) { - n.push_back("H"); - n.push_back("H"); - } else if (strcmp("n2o5", name) == 0) { - n.push_back("O"); - n.push_back("N"); - n.push_back("N"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - } else if (strcmp("so4a", name) == 0) { - n.push_back("S"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - } else if (strcmp("co3a", name) == 0) { - n.push_back("C"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - } else if (strcmp("no3a", name) == 0) { - n.push_back("N"); - n.push_back("O"); - n.push_back("O"); - n.push_back("O"); - } else if (strcmp("dp2", name) == 0) { - n.push_back("X"); - n.push_back("X"); - } + } else if (strcmp("f-", name) == 0) { + n.push_back("F"); + } else if (strcmp("cl-", name) == 0) { + n.push_back("Cl"); + } else if (strcmp("br-", name) == 0) { + n.push_back("Br"); + } else if (strcmp("i-", name) == 0) { + n.push_back("I"); + } else if (strcmp("he", name) == 0) { + n.push_back("He"); + } else if (strcmp("co2", name) == 0) { + n.push_back("C"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("ch4", name) == 0) { + n.push_back("C"); + n.push_back("H"); + n.push_back("H"); + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("ar", name) == 0) { + n.push_back("Ar"); + } else if (strcmp("h2", name) == 0) { + n.push_back("H"); + n.push_back("H"); + } else if (strcmp("n2o5", name) == 0) { + n.push_back("O"); + n.push_back("N"); + n.push_back("N"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("so4a", name) == 0) { + n.push_back("S"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("co3a", name) == 0) { + n.push_back("C"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("no3a", name) == 0) { + n.push_back("N"); + n.push_back("O"); + n.push_back("O"); + n.push_back("O"); + } else if (strcmp("dp2", name) == 0) { + n.push_back("X"); + n.push_back("X"); + } } diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index a058d953e1f..109024003b4 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -27,187 +27,187 @@ FixStyle(mbx, FixMBX) #include "bblock/system.h" enum { - MBXT_INIT = 0, - MBXT_UPDATE_XYZ, - MBXT_INIT_FULL, - MBXT_UPDATE_XYZ_FULL, - MBXT_INIT_LOCAL, - MBXT_UPDATE_XYZ_LOCAL, - MBXT_E1B, - MBXT_E2B_LOCAL, - MBXT_E2B_GHOST, - MBXT_E3B_LOCAL, - MBXT_E3B_GHOST, - MBXT_E4B_LOCAL, - MBXT_E4B_GHOST, - MBXT_DISP, - MBXT_DISP_PME, - MBXT_BUCK, - MBXT_ELE, - MBXT_ACCUMULATE_F, - MBXT_ACCUMULATE_F_FULL, - MBXT_ACCUMULATE_F_LOCAL, - - MBXT_ELE_PERMDIP_REAL, - MBXT_ELE_PERMDIP_PME, - - MBXT_ELE_DIPFIELD_REAL, - MBXT_ELE_DIPFIELD_PME, - - MBXT_ELE_GRAD_REAL, - MBXT_ELE_GRAD_PME, - MBXT_ELE_GRAD_FIN, - - MBXT_ELE_COMM_REVFOR, - MBXT_ELE_COMM_REVSET, - MBXT_ELE_COMM_REV, - MBXT_ELE_COMM_FORSET, - MBXT_ELE_COMM_FOR, - - MBXT_ELE_PME_SETUP, - MBXT_ELE_PME_C, - MBXT_ELE_PME_D, - MBXT_ELE_PME_E, - - MBXT_DISP_PME_SETUP, - MBXT_DISP_PME_E, - - MBXT_NUM_TIMERS + MBXT_INIT = 0, + MBXT_UPDATE_XYZ, + MBXT_INIT_FULL, + MBXT_UPDATE_XYZ_FULL, + MBXT_INIT_LOCAL, + MBXT_UPDATE_XYZ_LOCAL, + MBXT_E1B, + MBXT_E2B_LOCAL, + MBXT_E2B_GHOST, + MBXT_E3B_LOCAL, + MBXT_E3B_GHOST, + MBXT_E4B_LOCAL, + MBXT_E4B_GHOST, + MBXT_DISP, + MBXT_DISP_PME, + MBXT_BUCK, + MBXT_ELE, + MBXT_ACCUMULATE_F, + MBXT_ACCUMULATE_F_FULL, + MBXT_ACCUMULATE_F_LOCAL, + + MBXT_ELE_PERMDIP_REAL, + MBXT_ELE_PERMDIP_PME, + + MBXT_ELE_DIPFIELD_REAL, + MBXT_ELE_DIPFIELD_PME, + + MBXT_ELE_GRAD_REAL, + MBXT_ELE_GRAD_PME, + MBXT_ELE_GRAD_FIN, + + MBXT_ELE_COMM_REVFOR, + MBXT_ELE_COMM_REVSET, + MBXT_ELE_COMM_REV, + MBXT_ELE_COMM_FORSET, + MBXT_ELE_COMM_FOR, + + MBXT_ELE_PME_SETUP, + MBXT_ELE_PME_C, + MBXT_ELE_PME_D, + MBXT_ELE_PME_E, + + MBXT_DISP_PME_SETUP, + MBXT_DISP_PME_E, + + MBXT_NUM_TIMERS }; namespace LAMMPS_NS { class FixMBX : public Fix { - friend class PairMBX; - - public: - FixMBX(class LAMMPS *, int, char **); - ~FixMBX(); - int setmask(); - virtual void post_constructor(); - virtual void init(); - virtual void init_storage(); - void setup(int); - void min_setup(int); - virtual void setup_post_neighbor(); - virtual void post_neighbor(); - void setup_pre_force(int); - virtual void pre_force(int); - - void min_setup_pre_force(int); - void min_pre_force(int); - - void setup_pre_exchange(); - void pre_exchange(); - - void post_force(int); - - protected: - class PairMBX *pair_mbx; // pointer to MBX pair_style - - bblock::System *ptr_mbx; // pointer to MBX object - bblock::System *ptr_mbx_full; // pointer to MBX object for full system - bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms - - int me, nprocs; - bigint ngroup; - - bool mbx_mpi_enabled; - bool mbx_aspc_enabled; - bool print_dipoles; - - bool first_step; - bool has_gcmc; - - int use_json; - char *json_file; - std::string json_settings; - - int print_settings; - - int num_mol_types; // # of unique molecule types - int num_molecules; // total # of molecules - // int *num_mols; // array of # of molecules of each type - int *num_atoms_per_mol; // array of # of atoms per molecule for each type - int *lower_atom_type_index_in_mol; // array with the lowest atom type index in the monomer - int *higher_atom_type_index_in_mol; // array with the highest atom type index in the monomer - int **order_in_mol; // array with the atom order for each monomer - // tagint *mol_offset; // array of atom count per molecule prefix sum - char **mol_names; // array of molecule names - - int *mol_type; // per-atom array of molecule type - int *mol_anchor; // per-atom array 1/0 if anchor atom of a molecule - // int *mol_order; // per-atom array 1/2/3/4... with position of atom in molecule - int *mol_local; // per-molecule array 1/0 if molecule has at least one local particle - - int mbx_num_atoms, mbx_num_ext; - int mbx_num_atoms_full, mbx_num_ext_full; - int mbx_num_atoms_local, mbx_num_ext_local; - - int *mbxt_count; - double *mbxt_time; - double *mbxt_time_start; - double mbxt_initial_time; - void mbxt_start(int); - void mbxt_stop(int); - void mbxt_write_summary(); - void mbxt_print_time(const char *, int, double *); - - int aspc_order; - int aspc_num_hist; - int aspc_max_num_hist; - int aspc_per_atom_size; - double **aspc_dip_hist; - - int aspc_step; - int aspc_step_reset; - - double **mbx_dip; - - // rank 0's copy of all atoms in simulation cell - - int *mol_anchor_full; - int *mol_type_full; - double **x_full; - double **f_full; - double **f_local; - tagint *tag_full; - int *atom_map_full; - int *nlocal_rank; - int *nlocal_disp; - int *nlocal_rank3; - int *nlocal_disp3; - - void mbx_init(); - void mbx_init_full(); - void mbx_init_local(); - - void mbx_update_xyz(); - void mbx_update_xyz_full(); - void mbx_update_xyz_local(); - - void mbx_fill_system_information_from_atom(); - - void mbx_init_dipole_history_local(); - - void mbx_get_dipoles_local(); - - int get_num_atoms_per_monomer(char *, bool &); - int get_include_monomer(char *, int, bool &, bool &); - void add_monomer_atom_types(char *, std::vector &); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); - virtual double memory_usage(); - virtual void grow_arrays(int); - virtual void copy_arrays(int, int, int); - virtual int pack_exchange(int, double *); - virtual int unpack_exchange(int, double *); + friend class PairMBX; + + public: + FixMBX(class LAMMPS *, int, char **); + ~FixMBX(); + int setmask(); + virtual void post_constructor(); + virtual void init(); + virtual void init_storage(); + void setup(int); + void min_setup(int); + virtual void setup_post_neighbor(); + virtual void post_neighbor(); + void setup_pre_force(int); + virtual void pre_force(int); + + void min_setup_pre_force(int); + void min_pre_force(int); + + void setup_pre_exchange(); + void pre_exchange(); + + void post_force(int); + + protected: + class PairMBX *pair_mbx; // pointer to MBX pair_style + + bblock::System *ptr_mbx; // pointer to MBX object + bblock::System *ptr_mbx_full; // pointer to MBX object for full system + bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms + + int me, nprocs; + bigint ngroup; + + bool mbx_mpi_enabled; + bool mbx_aspc_enabled; + bool print_dipoles; + + bool first_step; + bool has_gcmc; + + int use_json; + char *json_file; + std::string json_settings; + + int print_settings; + + int num_mol_types; // # of unique molecule types + int num_molecules; // total # of molecules + // int *num_mols; // array of # of molecules of each type + int *num_atoms_per_mol; // array of # of atoms per molecule for each type + int *lower_atom_type_index_in_mol; // array with the lowest atom type index in the monomer + int *higher_atom_type_index_in_mol; // array with the highest atom type index in the monomer + int **order_in_mol; // array with the atom order for each monomer + // tagint *mol_offset; // array of atom count per molecule prefix sum + char **mol_names; // array of molecule names + + int *mol_type; // per-atom array of molecule type + int *mol_anchor; // per-atom array 1/0 if anchor atom of a molecule + // int *mol_order; // per-atom array 1/2/3/4... with position of atom in molecule + int *mol_local; // per-molecule array 1/0 if molecule has at least one local particle + + int mbx_num_atoms, mbx_num_ext; + int mbx_num_atoms_full, mbx_num_ext_full; + int mbx_num_atoms_local, mbx_num_ext_local; + + int *mbxt_count; + double *mbxt_time; + double *mbxt_time_start; + double mbxt_initial_time; + void mbxt_start(int); + void mbxt_stop(int); + void mbxt_write_summary(); + void mbxt_print_time(const char *, int, double *); + + int aspc_order; + int aspc_num_hist; + int aspc_max_num_hist; + int aspc_per_atom_size; + double **aspc_dip_hist; + + int aspc_step; + int aspc_step_reset; + + double **mbx_dip; + + // rank 0's copy of all atoms in simulation cell + + int *mol_anchor_full; + int *mol_type_full; + double **x_full; + double **f_full; + double **f_local; + tagint *tag_full; + int *atom_map_full; + int *nlocal_rank; + int *nlocal_disp; + int *nlocal_rank3; + int *nlocal_disp3; + + void mbx_init(); + void mbx_init_full(); + void mbx_init_local(); + + void mbx_update_xyz(); + void mbx_update_xyz_full(); + void mbx_update_xyz_local(); + + void mbx_fill_system_information_from_atom(); + + void mbx_init_dipole_history_local(); + + void mbx_get_dipoles_local(); + + int get_num_atoms_per_monomer(char *, bool &); + int get_include_monomer(char *, int, bool &, bool &); + void add_monomer_atom_types(char *, std::vector &); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + virtual double memory_usage(); + virtual void grow_arrays(int); + virtual void copy_arrays(int, int, int); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(int, double *); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 77424fadb6b..64aed54cce3 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -16,22 +16,22 @@ ------------------------------------------------------------------------- */ #include "pair_mbx.h" -#include -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "fix.h" #include "force.h" +#include "math_const.h" +#include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" -#include "update.h" +#include "neighbor.h" #include "respa.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" +#include "update.h" +#include +#include +#include #include "domain.h" @@ -51,311 +51,315 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) { - respa_enable = 1; - restartinfo = 0; - no_virial_fdotr_compute = 1; +PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) +{ + respa_enable = 1; + restartinfo = 0; + no_virial_fdotr_compute = 1; - mbx_total_energy = 0; + mbx_total_energy = 0; - me = comm->me; + me = comm->me; - // energy terms available to pair compute + // energy terms available to pair compute - nextra = 22; - pvector = new double[nextra]; + nextra = 22; + pvector = new double[nextra]; } /* ---------------------------------------------------------------------- */ -PairMBX::~PairMBX() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); +PairMBX::~PairMBX() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); - memory->destroy(cut); - } + memory->destroy(cut); + } - delete[] pvector; + delete[] pvector; } /* ---------------------------------------------------------------------- */ -void PairMBX::compute(int eflag, int vflag) { +void PairMBX::compute(int eflag, int vflag) +{ #ifdef _DEBUG - MPI_Barrier(world); - printf("[MBX] (%i) Inside pair compute()\n", me); + MPI_Barrier(world); + printf("[MBX] (%i) Inside pair compute()\n", me); #endif - ev_init(eflag, vflag); + ev_init(eflag, vflag); - // compute energy+gradients in parallel + // compute energy+gradients in parallel - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; // compute terms in parallel - bblock::System *ptr_mbx_full = fix_mbx->ptr_mbx_full; // compute term on rank 0 - bblock::System *ptr_mbx_local = fix_mbx->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; // compute terms in parallel + bblock::System *ptr_mbx_full = fix_mbx->ptr_mbx_full; // compute term on rank 0 + bblock::System *ptr_mbx_local = + fix_mbx->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains - bool mbx_parallel = fix_mbx->mbx_mpi_enabled; + bool mbx_parallel = fix_mbx->mbx_mpi_enabled; - double mbx_e2b_local, mbx_e2b_ghost; - double mbx_e3b_local, mbx_e3b_ghost; - double mbx_e4b_local, mbx_e4b_ghost; - double mbx_disp_real, mbx_disp_pme; + double mbx_e2b_local, mbx_e2b_ghost; + double mbx_e3b_local, mbx_e3b_ghost; + double mbx_e4b_local, mbx_e4b_ghost; + double mbx_disp_real, mbx_disp_pme; - // compute energy + // compute energy - mbx_e1b = 0.0; - mbx_e2b = 0.0; - mbx_e3b = 0.0; - mbx_e4b = 0.0; + mbx_e1b = 0.0; + mbx_e2b = 0.0; + mbx_e3b = 0.0; + mbx_e4b = 0.0; - mbx_e2b_local = 0.0; - mbx_e2b_ghost = 0.0; - mbx_e3b_local = 0.0; - mbx_e3b_ghost = 0.0; - mbx_e4b_local = 0.0; - mbx_e4b_ghost = 0.0; + mbx_e2b_local = 0.0; + mbx_e2b_ghost = 0.0; + mbx_e3b_local = 0.0; + mbx_e3b_ghost = 0.0; + mbx_e4b_local = 0.0; + mbx_e4b_ghost = 0.0; - mbx_disp_real = 0.0; - mbx_disp_pme = 0.0; + mbx_disp_real = 0.0; + mbx_disp_pme = 0.0; - mbx_disp = 0.0; - mbx_buck = 0.0; - mbx_ele = 0.0; + mbx_disp = 0.0; + mbx_buck = 0.0; + mbx_ele = 0.0; - for (int i = 0; i < 6; ++i) mbx_virial[i] = 0.0; + for (int i = 0; i < 6; ++i) mbx_virial[i] = 0.0; - if (fix_mbx->mbx_num_atoms > 0) { + if (fix_mbx->mbx_num_atoms > 0) { #ifdef _DEBUG - printf("[MBX] (%i) -- Computing E1B\n", me); + printf("[MBX] (%i) -- Computing E1B\n", me); #endif - fix_mbx->mbxt_start(MBXT_E1B); - mbx_e1b = ptr_mbx->OneBodyEnergy(true); - fix_mbx->mbxt_stop(MBXT_E1B); - accumulate_f(false); + fix_mbx->mbxt_start(MBXT_E1B); + mbx_e1b = ptr_mbx->OneBodyEnergy(true); + fix_mbx->mbxt_stop(MBXT_E1B); + accumulate_f(false); #ifdef _DEBUG - printf("[MBX] (%i) -- Computing E2B\n", me); + printf("[MBX] (%i) -- Computing E2B\n", me); #endif - // fix_mbx->mbxt_start(MBXT_E2B_LOCAL); - // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E2B_LOCAL); - // accumulate_f(false); - mbx_e2b_local = 0.0; + // fix_mbx->mbxt_start(MBXT_E2B_LOCAL); + // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E2B_LOCAL); + // accumulate_f(false); + mbx_e2b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E2B_GHOST); - mbx_e2b_ghost = ptr_mbx->TwoBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E2B_GHOST); - accumulate_f_all(false); + fix_mbx->mbxt_start(MBXT_E2B_GHOST); + mbx_e2b_ghost = ptr_mbx->TwoBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E2B_GHOST); + accumulate_f_all(false); - mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; + mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; #ifdef _DEBUG - printf("[MBX] (%i) -- Computing E3B\n", me); + printf("[MBX] (%i) -- Computing E3B\n", me); #endif - // fix_mbx->mbxt_start(MBXT_E3B_LOCAL); - // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E3B_LOCAL); - // accumulate_f(false); - mbx_e3b_local = 0.0; + // fix_mbx->mbxt_start(MBXT_E3B_LOCAL); + // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E3B_LOCAL); + // accumulate_f(false); + mbx_e3b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E3B_GHOST); - mbx_e3b_ghost = ptr_mbx->ThreeBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E3B_GHOST); - accumulate_f_all(false); + fix_mbx->mbxt_start(MBXT_E3B_GHOST); + mbx_e3b_ghost = ptr_mbx->ThreeBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E3B_GHOST); + accumulate_f_all(false); - mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; + mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; #ifdef _DEBUG - printf("[MBX] (%i) -- Computing E4B\n", me); + printf("[MBX] (%i) -- Computing E4B\n", me); #endif - // fix_mbx->mbxt_start(MBXT_E4B_LOCAL); - // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E4B_LOCAL); - // accumulate_f(false); - mbx_e4b_local = 0.0; + // fix_mbx->mbxt_start(MBXT_E4B_LOCAL); + // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); + // fix_mbx->mbxt_stop(MBXT_E4B_LOCAL); + // accumulate_f(false); + mbx_e4b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E4B_GHOST); - mbx_e4b_ghost = ptr_mbx->FourBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E4B_GHOST); - accumulate_f_all(false); + fix_mbx->mbxt_start(MBXT_E4B_GHOST); + mbx_e4b_ghost = ptr_mbx->FourBodyEnergy(true, true); + fix_mbx->mbxt_stop(MBXT_E4B_GHOST); + accumulate_f_all(false); - mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; - } + mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; + } - if (mbx_parallel) { + if (mbx_parallel) { #ifdef _DEBUG - printf("[MBX] (%i) -- Computing electrostatics parallel\n", me); + printf("[MBX] (%i) -- Computing electrostatics parallel\n", me); #endif - fix_mbx->mbxt_start(MBXT_ELE); - mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); - fix_mbx->mbxt_stop(MBXT_ELE); - accumulate_f_local(true); + fix_mbx->mbxt_start(MBXT_ELE); + mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); + fix_mbx->mbxt_stop(MBXT_ELE); + accumulate_f_local(true); - } else { + } else { #ifdef _DEBUG - printf("[MBX] (%i) -- Computing electrostatics serial\n", me); + printf("[MBX] (%i) -- Computing electrostatics serial\n", me); #endif - // compute energy+gradients in serial on rank 0 for full system + // compute energy+gradients in serial on rank 0 for full system - fix_mbx->mbxt_start(MBXT_ELE); - if (comm->me == 0) mbx_ele = ptr_mbx_full->Electrostatics(true); - fix_mbx->mbxt_stop(MBXT_ELE); - accumulate_f_full(true); - } + fix_mbx->mbxt_start(MBXT_ELE); + if (comm->me == 0) mbx_ele = ptr_mbx_full->Electrostatics(true); + fix_mbx->mbxt_stop(MBXT_ELE); + accumulate_f_full(true); + } - if (mbx_parallel) { + if (mbx_parallel) { #ifdef _DEBUG - printf("[MBX] (%i) -- Computing disp parallel\n", me); + printf("[MBX] (%i) -- Computing disp parallel\n", me); #endif - fix_mbx->mbxt_start(MBXT_DISP); - mbx_disp_real = - ptr_mbx_local->Dispersion(true, true); // computes real-space with local-local & local-ghost pairs - fix_mbx->mbxt_stop(MBXT_DISP); - accumulate_f_local(false); + fix_mbx->mbxt_start(MBXT_DISP); + mbx_disp_real = ptr_mbx_local->Dispersion( + true, true); // computes real-space with local-local & local-ghost pairs + fix_mbx->mbxt_stop(MBXT_DISP); + accumulate_f_local(false); - fix_mbx->mbxt_start(MBXT_DISP_PME); - mbx_disp_pme = ptr_mbx_local->DispersionPMElocal(true, true); // computes PME-space with local-local & local-ghost pairs - fix_mbx->mbxt_stop(MBXT_DISP_PME); - accumulate_f_local(false); + fix_mbx->mbxt_start(MBXT_DISP_PME); + mbx_disp_pme = ptr_mbx_local->DispersionPMElocal( + true, true); // computes PME-space with local-local & local-ghost pairs + fix_mbx->mbxt_stop(MBXT_DISP_PME); + accumulate_f_local(false); - } else { + } else { #ifdef _DEBUG - printf("[MBX] (%i) -- Computing disp serial\n", me); + printf("[MBX] (%i) -- Computing disp serial\n", me); #endif - fix_mbx->mbxt_start(MBXT_DISP); - if (comm->me == 0) mbx_disp_real = ptr_mbx_full->Dispersion(true); // compute full dispersion on rank 0 - fix_mbx->mbxt_stop(MBXT_DISP); - accumulate_f_full(false); - } + fix_mbx->mbxt_start(MBXT_DISP); + if (comm->me == 0) + mbx_disp_real = ptr_mbx_full->Dispersion(true); // compute full dispersion on rank 0 + fix_mbx->mbxt_stop(MBXT_DISP); + accumulate_f_full(false); + } - + if (fix_mbx->mbx_num_atoms > 0) { - - if (fix_mbx->mbx_num_atoms > 0) { - #ifdef _DEBUG - printf("[MBX] (%i) -- Computing buck\n", me); + printf("[MBX] (%i) -- Computing buck\n", me); #endif #ifdef TTMNRG - fix_mbx->mbxt_start(MBXT_BUCK); - mbx_buck = ptr_mbx->Buckingham(true, true); - fix_mbx->mbxt_stop(MBXT_BUCK); - accumulate_f(false); - - fix_mbx->mbxt_start(MBXT_BUCK); - mbx_buck += ptr_mbx_local->LennardJones(true, true); - fix_mbx->mbxt_stop(MBXT_BUCK); - accumulate_f_local(false); + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = ptr_mbx->Buckingham(true, true); + fix_mbx->mbxt_stop(MBXT_BUCK); + accumulate_f(false); + + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck += ptr_mbx_local->LennardJones(true, true); + fix_mbx->mbxt_stop(MBXT_BUCK); + accumulate_f_local(false); #else - fix_mbx->mbxt_start(MBXT_BUCK); - mbx_buck = 0.0; - fix_mbx->mbxt_stop(MBXT_BUCK); + fix_mbx->mbxt_start(MBXT_BUCK); + mbx_buck = 0.0; + fix_mbx->mbxt_stop(MBXT_BUCK); #endif - } + } - mbx_disp = mbx_disp_real + mbx_disp_pme; + mbx_disp = mbx_disp_real + mbx_disp_pme; - mbx_total_energy = mbx_e1b + mbx_e2b + mbx_disp + mbx_buck + mbx_e3b + mbx_e4b + mbx_ele; + mbx_total_energy = mbx_e1b + mbx_e2b + mbx_disp + mbx_buck + mbx_e3b + mbx_e4b + mbx_ele; - for (int i = 0; i < 6; ++i) virial[i] += mbx_virial[i]; + for (int i = 0; i < 6; ++i) virial[i] += mbx_virial[i]; - // save total energy from mbx as vdwl + // save total energy from mbx as vdwl - if (evflag) { - eng_vdwl = mbx_total_energy; + if (evflag) { + eng_vdwl = mbx_total_energy; - // generally useful + // generally useful - pvector[0] = mbx_e1b; - pvector[1] = mbx_e2b; - pvector[2] = mbx_e3b; - pvector[3] = mbx_e4b; - pvector[4] = mbx_disp; - pvector[5] = mbx_buck; - pvector[6] = mbx_ele; - pvector[7] = mbx_total_energy; + pvector[0] = mbx_e1b; + pvector[1] = mbx_e2b; + pvector[2] = mbx_e3b; + pvector[3] = mbx_e4b; + pvector[4] = mbx_disp; + pvector[5] = mbx_buck; + pvector[6] = mbx_ele; + pvector[7] = mbx_total_energy; - // for debugging + // for debugging - pvector[8] = mbx_e2b_local; - pvector[9] = mbx_e2b_ghost; - pvector[10] = mbx_e3b_local; - pvector[11] = mbx_e3b_ghost; - pvector[12] = mbx_e4b_local; - pvector[13] = mbx_e4b_ghost; - pvector[14] = mbx_disp_real; - pvector[15] = mbx_disp_pme; + pvector[8] = mbx_e2b_local; + pvector[9] = mbx_e2b_ghost; + pvector[10] = mbx_e3b_local; + pvector[11] = mbx_e3b_ghost; + pvector[12] = mbx_e4b_local; + pvector[13] = mbx_e4b_ghost; + pvector[14] = mbx_disp_real; + pvector[15] = mbx_disp_pme; - // for comparison with MBX + // for comparison with MBX - pvector[16] = mbx_virial[0]; - pvector[17] = mbx_virial[1]; - pvector[18] = mbx_virial[2]; - pvector[19] = mbx_virial[3]; - pvector[20] = mbx_virial[4]; - pvector[21] = mbx_virial[5]; - } + pvector[16] = mbx_virial[0]; + pvector[17] = mbx_virial[1]; + pvector[18] = mbx_virial[2]; + pvector[19] = mbx_virial[3]; + pvector[20] = mbx_virial[4]; + pvector[21] = mbx_virial[5]; + } #ifdef _DEBUG_VIRIAL - // debug output - - double e1 = 0.0; - double e2l = 0.0; - double e2g = 0.0; - double e3l = 0.0; - double e3g = 0.0; - double e4l = 0.0; - double e4g = 0.0; - double edr = 0.0; - double edp = 0.0; - double eb = 0.0; - double ee = 0.0; - - double v[6]; - - MPI_Reduce(&mbx_e1b, &e1, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e2b_local, &e2l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e2b_ghost, &e2g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e3b_local, &e3l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e3b_ghost, &e3g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e4b_local, &e4l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e4b_ghost, &e4g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_disp_real, &edr, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_disp_pme, &edp, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_buck, &eb, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_ele, &ee, 1, MPI_DOUBLE, MPI_SUM, 0, world); - - MPI_Reduce(&virial[0], &v[0], 6, MPI_DOUBLE, MPI_SUM, 0, world); - - double etot = e1 + e2l + e2g + e3l + e3g + e4l + e4g + edr + edp + eb + ee; - - printf("(%i) virial= %f %f %f %f %f %f\n", me, virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); - - if (comm->me == 0) { - printf("mbx_e1b= %f Parallel\n", e1); - printf("mbx_e2b= %f (%f, %f) Parallel\n", e2l + e2g, e2l, e2g); - printf("mbx_e3b= %f (%f, %f) Parallel\n", e3l + e3g, e3l, e3g); - printf("mbx_e4b= %f (%f, %f) Parallel\n", e4l + e4g, e4l, e4g); - printf("mbx_disp= %f (%f, %f) Parallel\n", edr + edp, edr, edp); - printf("mbx_buck= %f Parallel\n", mbx_buck); - printf("mbx_ele= %f Parallel\n", mbx_ele); - printf("mbx_total= %f\n", etot); - - printf("virial= %f %f %f %f %f %f\n", v[0], v[1], v[2], v[3], v[4], v[5]); - } + // debug output + + double e1 = 0.0; + double e2l = 0.0; + double e2g = 0.0; + double e3l = 0.0; + double e3g = 0.0; + double e4l = 0.0; + double e4g = 0.0; + double edr = 0.0; + double edp = 0.0; + double eb = 0.0; + double ee = 0.0; + + double v[6]; + + MPI_Reduce(&mbx_e1b, &e1, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e2b_local, &e2l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e2b_ghost, &e2g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e3b_local, &e3l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e3b_ghost, &e3g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e4b_local, &e4l, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_e4b_ghost, &e4g, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_disp_real, &edr, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_disp_pme, &edp, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_buck, &eb, 1, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(&mbx_ele, &ee, 1, MPI_DOUBLE, MPI_SUM, 0, world); + + MPI_Reduce(&virial[0], &v[0], 6, MPI_DOUBLE, MPI_SUM, 0, world); + + double etot = e1 + e2l + e2g + e3l + e3g + e4l + e4g + edr + edp + eb + ee; + + printf("(%i) virial= %f %f %f %f %f %f\n", me, virial[0], virial[1], virial[2], virial[3], + virial[4], virial[5]); + + if (comm->me == 0) { + printf("mbx_e1b= %f Parallel\n", e1); + printf("mbx_e2b= %f (%f, %f) Parallel\n", e2l + e2g, e2l, e2g); + printf("mbx_e3b= %f (%f, %f) Parallel\n", e3l + e3g, e3l, e3g); + printf("mbx_e4b= %f (%f, %f) Parallel\n", e4l + e4g, e4l, e4g); + printf("mbx_disp= %f (%f, %f) Parallel\n", edr + edp, edr, edp); + printf("mbx_buck= %f Parallel\n", mbx_buck); + printf("mbx_ele= %f Parallel\n", mbx_ele); + printf("mbx_total= %f\n", etot); + + printf("virial= %f %f %f %f %f %f\n", v[0], v[1], v[2], v[3], v[4], v[5]); + } #endif #ifdef _DEBUG - printf("[MBX] (%i) Leaving pair compute()\n", me); + printf("[MBX] (%i) Leaving pair compute()\n", me); #endif } @@ -363,111 +367,116 @@ void PairMBX::compute(int eflag, int vflag) { allocate all arrays ------------------------------------------------------------------------- */ -void PairMBX::allocate() { - allocated = 1; - int n = atom->ntypes; +void PairMBX::allocate() +{ + allocated = 1; + int n = atom->ntypes; - memory->create(setflag, n + 1, n + 1, "pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) setflag[i][j] = 0; + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); - memory->create(cut, n + 1, n + 1, "pair:cut"); + memory->create(cut, n + 1, n + 1, "pair:cut"); } /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ -void PairMBX::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR, "Illegal pair_style command"); +void PairMBX::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); - cut_global = utils::numeric(FLERR, arg[0], false, lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); - // reset cutoffs that have been explicitly set + // reset cutoffs that have been explicitly set - if (allocated) { - int i, j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) - if (setflag[i][j]) cut[i][j] = cut_global; - } + if (allocated) { + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } } /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairMBX::coeff(int narg, char **arg) { - if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); - if (!allocated) allocate(); +void PairMBX::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); - int ilo, ihi, jlo, jhi; - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); - double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); - double cut_one = cut_global; - if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); + double cut_one = cut_global; + if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - cut[i][j] = cut_one; - setflag[i][j] = 1; - count++; - } + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; } + } - if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ -void PairMBX::init_style() { - // request regular or rRESPA neighbor list +void PairMBX::init_style() +{ + // request regular or rRESPA neighbor list - int irequest; - int respa = 0; + int irequest; + int respa = 0; - if (update->whichflag == 1 && strstr(update->integrate_style, "respa")) { - if (((Respa *)update->integrate)->level_inner >= 0) respa = 1; - if (((Respa *)update->integrate)->level_middle >= 0) respa = 2; - } + if (update->whichflag == 1 && strstr(update->integrate_style, "respa")) { + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - // currently request neighbor list, but we don't use it for anything... + // currently request neighbor list, but we don't use it for anything... - irequest = neighbor->request(this, instance_me); + irequest = neighbor->request(this, instance_me); - // find id of MBX fix; ensure only one is found + // find id of MBX fix; ensure only one is found - fix_mbx = NULL; - int ifix = -1; - for (int i = 0; i < modify->nfix; ++i) - if (strcmp(modify->fix[i]->style, "mbx") == 0) { - if (ifix == -1) - ifix = i; - else - error->all(FLERR, "Only one MBX fix instance allowed to be active"); - } - if (ifix < 0) error->all(FLERR, "Fix MBX not found"); + fix_mbx = NULL; + int ifix = -1; + for (int i = 0; i < modify->nfix; ++i) + if (strcmp(modify->fix[i]->style, "mbx") == 0) { + if (ifix == -1) + ifix = i; + else + error->all(FLERR, "Only one MBX fix instance allowed to be active"); + } + if (ifix < 0) error->all(FLERR, "Fix MBX not found"); - fix_mbx = (FixMBX *)modify->fix[ifix]; + fix_mbx = (FixMBX *) modify->fix[ifix]; } /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairMBX::init_one(int i, int j) { - if (setflag[i][j] == 0) cut[i][j] = mix_distance(cut[i][i], cut[j][j]); +double PairMBX::init_one(int i, int j) +{ + if (setflag[i][j] == 0) cut[i][j] = mix_distance(cut[i][i], cut[j][j]); - return cut[i][j]; + return cut[i][j]; } /* ---------------------------------------------------------------------- @@ -484,103 +493,106 @@ void PairMBX::write_data_all(FILE *fp) {} /* ---------------------------------------------------------------------- */ -void *PairMBX::extract(const char *str, int &dim) { - dim = 2; - // if (strcmp(str,"epsilon") == 0) return (void *) epsilon; - // if (strcmp(str,"sigma") == 0) return (void *) sigma; - return NULL; +void *PairMBX::extract(const char *str, int &dim) +{ + dim = 2; + // if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + // if (strcmp(str,"sigma") == 0) return (void *) sigma; + return NULL; } /* ---------------------------------------------------------------------- update forces with MBX contribution ------------------------------------------------------------------------- */ -void PairMBX::accumulate_f(bool include_ext) { +void PairMBX::accumulate_f(bool include_ext) +{ #ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f()\n", me); + printf("[MBX] (%i) Inside pair accumulate_f()\n", me); #endif - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; - const int nlocal = atom->nlocal; - double **f = atom->f; + const int nlocal = atom->nlocal; + double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; - std::vector grads = ptr_mbx->GetRealGrads(); + std::vector grads = ptr_mbx->GetRealGrads(); - std::vector grads_ext; - if (include_ext) - grads_ext = ptr_mbx->GetExternalChargesGradients(); - else - grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); - // accumulate forces on local particles - // -- forces on ghost particles ignored/not needed - // -- should use a map created from earlier loop loading particles into mbx + // accumulate forces on local particles + // -- forces on ghost particles ignored/not needed + // -- should use a map created from earlier loop loading particles into mbx - int indx = 0; - int indx_ext = 0; + int indx = 0; + int indx_ext = 0; - for (int i = 0; i < nlocal; ++i) { - if (mol_anchor[i]) { - const int mtype = mol_type[i]; + for (int i = 0; i < nlocal; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; - // to be replaced with integer comparison + // to be replaced with integer comparison - bool include_monomer = true; - bool is_ext = false; - tagint anchor = atom->tag[i]; + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - f[ii][0] -= grads[indx++]; - f[ii][1] -= grads[indx++]; - f[ii][2] -= grads[indx++]; - } + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } #ifndef _DEBUG_EFIELD - } else if (is_ext) { - f[i][0] -= grads_ext[indx_ext++]; - f[i][1] -= grads_ext[indx_ext++]; - f[i][2] -= grads_ext[indx_ext++]; + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; #endif - } + } - } // if(anchor) - } + } // if(anchor) + } - // accumulate virial: only global is supported - // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz - // LAMMPS: xx, yy, zz, xy, xz, yz + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz - if (vflag_either) { - std::vector mbx_vir = ptr_mbx->GetVirial(); + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); - mbx_virial[0] += mbx_vir[0]; - mbx_virial[1] += mbx_vir[4]; - mbx_virial[2] += mbx_vir[8]; - mbx_virial[3] += mbx_vir[1]; - mbx_virial[4] += mbx_vir[2]; - mbx_virial[5] += mbx_vir[5]; + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; #ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], - mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], + mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], + virial[4], virial[5]); #endif - } + } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); #ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f()\n", me); + printf("[MBX] (%i) Leaving pair accumulate_f()\n", me); #endif } @@ -588,92 +600,94 @@ void PairMBX::accumulate_f(bool include_ext) { update forces with MBX contribution ------------------------------------------------------------------------- */ -void PairMBX::accumulate_f_all(bool include_ext) { +void PairMBX::accumulate_f_all(bool include_ext) +{ #ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_all()\n", me); + printf("[MBX] (%i) Inside pair accumulate_f_all()\n", me); #endif - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + bblock::System *ptr_mbx = fix_mbx->ptr_mbx; - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - double **f = atom->f; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; - std::vector grads = ptr_mbx->GetRealGrads(); + std::vector grads = ptr_mbx->GetRealGrads(); - std::vector grads_ext; - if (include_ext) - grads_ext = ptr_mbx->GetExternalChargesGradients(); - else - grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); - // accumulate forces on local + ghost particles - // -- should use a map created from earlier loop loading particles into mbx + // accumulate forces on local + ghost particles + // -- should use a map created from earlier loop loading particles into mbx - int indx = 0; - int indx_ext = 0; + int indx = 0; + int indx_ext = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i]) { - const int mtype = mol_type[i]; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i]) { + const int mtype = mol_type[i]; - // to be replaced with integer comparison + // to be replaced with integer comparison - bool include_monomer = true; - bool is_ext = false; - tagint anchor = atom->tag[i]; + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - f[ii][0] -= grads[indx++]; - f[ii][1] -= grads[indx++]; - f[ii][2] -= grads[indx++]; - } + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } #ifndef _DEBUG_EFIELD - } else if (is_ext) { - f[i][0] -= grads_ext[indx_ext++]; - f[i][1] -= grads_ext[indx_ext++]; - f[i][2] -= grads_ext[indx_ext++]; + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; #endif - } + } - } // if(anchor) - } + } // if(anchor) + } - // accumulate virial: only global is supported - // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz - // LAMMPS: xx, yy, zz, xy, xz, yz + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz - if (vflag_either) { - std::vector mbx_vir = ptr_mbx->GetVirial(); + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); - mbx_virial[0] += mbx_vir[0]; - mbx_virial[1] += mbx_vir[4]; - mbx_virial[2] += mbx_vir[8]; - mbx_virial[3] += mbx_vir[1]; - mbx_virial[4] += mbx_vir[2]; - mbx_virial[5] += mbx_vir[5]; + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; #ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], - mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], + mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], + virial[4], virial[5]); #endif - } + } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); #ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_all()\n", me); + printf("[MBX] (%i) Leaving pair accumulate_f_all()\n", me); #endif } @@ -681,94 +695,96 @@ void PairMBX::accumulate_f_all(bool include_ext) { update forces with MBX contribution ------------------------------------------------------------------------- */ -void PairMBX::accumulate_f_local(bool include_ext) { +void PairMBX::accumulate_f_local(bool include_ext) +{ #ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_local()\n", me); + printf("[MBX] (%i) Inside pair accumulate_f_local()\n", me); #endif - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx_local; + bblock::System *ptr_mbx = fix_mbx->ptr_mbx_local; - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - double **f = atom->f; + const int nlocal = atom->nlocal; + const int nall = nlocal + atom->nghost; + double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_local = fix_mbx->mol_local; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_mbx->mol_anchor; + const int *const mol_local = fix_mbx->mol_local; + const int *const mol_type = fix_mbx->mol_type; + char **mol_names = fix_mbx->mol_names; - std::vector grads = ptr_mbx->GetRealGrads(); + std::vector grads = ptr_mbx->GetRealGrads(); - std::vector grads_ext; - if (include_ext) - grads_ext = ptr_mbx->GetExternalChargesGradients(); - else - grads_ext = std::vector(fix_mbx->mbx_num_ext_local * 3, 0.0); + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext_local * 3, 0.0); - // accumulate forces on monomers with at least one local particle - // -- forces on ghost particles ignored/not needed ?? - // -- should use a map created from earlier loop loading particles into mbx + // accumulate forces on monomers with at least one local particle + // -- forces on ghost particles ignored/not needed ?? + // -- should use a map created from earlier loop loading particles into mbx - int indx = 0; - int indx_ext = 0; + int indx = 0; + int indx_ext = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; - // to be replaced with integer comparison + // to be replaced with integer comparison - bool include_monomer = true; - bool is_ext = false; - tagint anchor = atom->tag[i]; + bool include_monomer = true; + bool is_ext = false; + tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - f[ii][0] -= grads[indx++]; - f[ii][1] -= grads[indx++]; - f[ii][2] -= grads[indx++]; - } + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + f[ii][0] -= grads[indx++]; + f[ii][1] -= grads[indx++]; + f[ii][2] -= grads[indx++]; + } #ifndef _DEBUG_EFIELD - } else if (is_ext) { - f[i][0] -= grads_ext[indx_ext++]; - f[i][1] -= grads_ext[indx_ext++]; - f[i][2] -= grads_ext[indx_ext++]; + } else if (is_ext) { + f[i][0] -= grads_ext[indx_ext++]; + f[i][1] -= grads_ext[indx_ext++]; + f[i][2] -= grads_ext[indx_ext++]; #endif - } + } - } // if(anchor) - } + } // if(anchor) + } - // accumulate virial: only global is supported - // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz - // LAMMPS: xx, yy, zz, xy, xz, yz + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz - if (vflag_either) { - std::vector mbx_vir = ptr_mbx->GetVirial(); + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); - mbx_virial[0] += mbx_vir[0]; - mbx_virial[1] += mbx_vir[4]; - mbx_virial[2] += mbx_vir[8]; - mbx_virial[3] += mbx_vir[1]; - mbx_virial[4] += mbx_vir[2]; - mbx_virial[5] += mbx_vir[5]; + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; #ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], - mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], + mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], + virial[4], virial[5]); #endif - } + } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); #ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_local()\n", me); + printf("[MBX] (%i) Leaving pair accumulate_f_local()\n", me); #endif } @@ -776,120 +792,121 @@ void PairMBX::accumulate_f_local(bool include_ext) { update forces with MBX contribution from full system ------------------------------------------------------------------------- */ -void PairMBX::accumulate_f_full(bool include_ext) { - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_FULL); +void PairMBX::accumulate_f_full(bool include_ext) +{ + fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_FULL); #ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_full()\n", me); + printf("[MBX] (%i) Inside pair accumulate_f_full()\n", me); #endif - // master rank retrieves forces + // master rank retrieves forces - double **f_full = fix_mbx->f_full; + double **f_full = fix_mbx->f_full; - if (comm->me == 0) { - bblock::System *ptr_mbx = fix_mbx->ptr_mbx_full; + if (comm->me == 0) { + bblock::System *ptr_mbx = fix_mbx->ptr_mbx_full; - const int natoms = atom->natoms; + const int natoms = atom->natoms; - const int *const mol_anchor_full = fix_mbx->mol_anchor_full; - const int *const mol_type_full = fix_mbx->mol_type_full; - const tagint *const tag_full = fix_mbx->tag_full; - const int *const atom_map_full = fix_mbx->atom_map_full; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor_full = fix_mbx->mol_anchor_full; + const int *const mol_type_full = fix_mbx->mol_type_full; + const tagint *const tag_full = fix_mbx->tag_full; + const int *const atom_map_full = fix_mbx->atom_map_full; + char **mol_names = fix_mbx->mol_names; - std::vector grads = ptr_mbx->GetRealGrads(); + std::vector grads = ptr_mbx->GetRealGrads(); - std::vector grads_ext; - if (include_ext) - grads_ext = ptr_mbx->GetExternalChargesGradients(); - else - grads_ext = std::vector(fix_mbx->mbx_num_ext_full * 3, 0.0); + std::vector grads_ext; + if (include_ext) + grads_ext = ptr_mbx->GetExternalChargesGradients(); + else + grads_ext = std::vector(fix_mbx->mbx_num_ext_full * 3, 0.0); - // accumulate forces on local particles - // -- forces on ghost particles ignored/not needed - // -- should use a map created from earlier loop loading particles into mbx + // accumulate forces on local particles + // -- forces on ghost particles ignored/not needed + // -- should use a map created from earlier loop loading particles into mbx - int indx = 0; - int indx_ext = 0; + int indx = 0; + int indx_ext = 0; - for (int i = 0; i < natoms; ++i) { - if (mol_anchor_full[i]) { - const int mtype = mol_type_full[i]; + for (int i = 0; i < natoms; ++i) { + if (mol_anchor_full[i]) { + const int mtype = mol_type_full[i]; - bool is_ext = false; + bool is_ext = false; - // to be replaced with integer comparison + // to be replaced with integer comparison - int na = fix_mbx->get_num_atoms_per_monomer(mol_names[mtype], is_ext); + int na = fix_mbx->get_num_atoms_per_monomer(mol_names[mtype], is_ext); #ifndef _DEBUG_EFIELD - if (is_ext) { - f_full[i][0] -= grads_ext[indx_ext++]; - f_full[i][1] -= grads_ext[indx_ext++]; - f_full[i][2] -= grads_ext[indx_ext++]; - } else { -#endif - tagint anchor = tag_full[i]; - - for (int j = 0; j < na; ++j) { - const int ii = atom_map_full[anchor + j]; - f_full[ii][0] = -grads[indx++]; - f_full[ii][1] = -grads[indx++]; - f_full[ii][2] = -grads[indx++]; - } + if (is_ext) { + f_full[i][0] -= grads_ext[indx_ext++]; + f_full[i][1] -= grads_ext[indx_ext++]; + f_full[i][2] -= grads_ext[indx_ext++]; + } else { +#endif + tagint anchor = tag_full[i]; + + for (int j = 0; j < na; ++j) { + const int ii = atom_map_full[anchor + j]; + f_full[ii][0] = -grads[indx++]; + f_full[ii][1] = -grads[indx++]; + f_full[ii][2] = -grads[indx++]; + } #ifndef _DEBUG_EFIELD - } + } #endif - } // if(anchor) - } + } // if(anchor) + } - // accumulate virial: only global is supported - // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz - // LAMMPS: xx, yy, zz, xy, xz, yz + // accumulate virial: only global is supported + // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz + // LAMMPS: xx, yy, zz, xy, xz, yz - if (vflag_either) { - std::vector mbx_vir = ptr_mbx->GetVirial(); + if (vflag_either) { + std::vector mbx_vir = ptr_mbx->GetVirial(); - mbx_virial[0] += mbx_vir[0]; - mbx_virial[1] += mbx_vir[4]; - mbx_virial[2] += mbx_vir[8]; - mbx_virial[3] += mbx_vir[1]; - mbx_virial[4] += mbx_vir[2]; - mbx_virial[5] += mbx_vir[5]; + mbx_virial[0] += mbx_vir[0]; + mbx_virial[1] += mbx_vir[4]; + mbx_virial[2] += mbx_vir[8]; + mbx_virial[3] += mbx_vir[1]; + mbx_virial[4] += mbx_vir[2]; + mbx_virial[5] += mbx_vir[5]; #ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], mbx_vir[3], - mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], - virial[5]); + printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], + mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); + printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], + virial[4], virial[5]); #endif - } + } - } // if(me == 0) + } // if(me == 0) - // scatter forces to other ranks + // scatter forces to other ranks - const int nlocal = atom->nlocal; - double **f_local = fix_mbx->f_local; + const int nlocal = atom->nlocal; + double **f_local = fix_mbx->f_local; - MPI_Scatterv(&(f_full[0][0]), fix_mbx->nlocal_rank3, fix_mbx->nlocal_disp3, MPI_DOUBLE, &(f_local[0][0]), - nlocal * 3, MPI_DOUBLE, 0, world); + MPI_Scatterv(&(f_full[0][0]), fix_mbx->nlocal_rank3, fix_mbx->nlocal_disp3, MPI_DOUBLE, + &(f_local[0][0]), nlocal * 3, MPI_DOUBLE, 0, world); - // all ranks accumulate forces into their local arrays + // all ranks accumulate forces into their local arrays - double **f = atom->f; - for (int i = 0; i < nlocal; ++i) { - f[i][0] += f_local[i][0]; - f[i][1] += f_local[i][1]; - f[i][2] += f_local[i][2]; - } + double **f = atom->f; + for (int i = 0; i < nlocal; ++i) { + f[i][0] += f_local[i][0]; + f[i][1] += f_local[i][1]; + f[i][2] += f_local[i][2]; + } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_FULL); + fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_FULL); #ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_full()\n", me); + printf("[MBX] (%i) Leaving pair accumulate_f_full()\n", me); #endif } diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index c3489c20cc3..c5900065d32 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -20,8 +20,8 @@ PairStyle(mbx, PairMBX) #ifndef LMP_PAIR_MBX_H #define LMP_PAIR_MBX_H -#include "pair.h" #include "fix_mbx.h" +#include "pair.h" // MBX @@ -30,50 +30,50 @@ PairStyle(mbx, PairMBX) namespace LAMMPS_NS { class PairMBX : public Pair { - friend FixMBX; // accesses cut_global - - public: - PairMBX(class LAMMPS *); - virtual ~PairMBX(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - double init_one(int, int); - void write_data(FILE *); - void write_data_all(FILE *); - void *extract(const char *, int &); - - protected: - double cut_global; - double **cut; - - int me; - - FixMBX *fix_mbx; // owner of MBX objects - - int nmolecule; // # of molecules in system (would break if number of molecules can change) - - double mbx_e1b; - double mbx_e2b; - double mbx_e3b; - double mbx_e4b; - double mbx_disp; - double mbx_buck; - double mbx_ele; - double mbx_total_energy; - - double mbx_virial[6]; - - virtual void allocate(); - - void accumulate_f(bool); - void accumulate_f_all(bool); // local + ghost - void accumulate_f_full(bool); - void accumulate_f_local(bool); + friend FixMBX; // accesses cut_global + + public: + PairMBX(class LAMMPS *); + virtual ~PairMBX(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + double cut_global; + double **cut; + + int me; + + FixMBX *fix_mbx; // owner of MBX objects + + int nmolecule; // # of molecules in system (would break if number of molecules can change) + + double mbx_e1b; + double mbx_e2b; + double mbx_e3b; + double mbx_e4b; + double mbx_disp; + double mbx_buck; + double mbx_ele; + double mbx_total_energy; + + double mbx_virial[6]; + + virtual void allocate(); + + void accumulate_f(bool); + void accumulate_f_all(bool); // local + ghost + void accumulate_f_full(bool); + void accumulate_f_local(bool); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif From 6df486f20cbe3692e00f6eab32fcbd3154dbe137 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 3 Aug 2025 20:58:23 -0400 Subject: [PATCH 008/113] Documentantion1 --- doc/src/fix_mbx.rst | 39 ++++++++++++++++++++++++++++++++++----- doc/src/pair_mbx.rst | 19 +++++++++++++++++-- 2 files changed, 51 insertions(+), 7 deletions(-) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index 18183322a49..533415e02b5 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -7,14 +7,39 @@ """""" .. code-block:: LAMMPS - fix ID group-ID mbx + fix ID group-ID mbx num_mon_types ... * ID, group-ID are documented in :doc:`fix ` command +* mbx = style name of this fix command +* num_mon_types = number of monomer types + .. parsed-literal:: + *json* + *print/dipoles* + *print/settings* +Examples +"""""""" +.. code-block:: LAMMPS + + # For a system involving ch4 (atom types C=1, H=2) and + # water (atom types O=3, H=4) + fix 1 all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json + +Description +""""""""""" + +This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>` +in order to simulate MB-nrg models such as MB-pol. This fix + +The MBX library code development is available at +`https://github.com/paesanilab/MBX `. + +If you have questions not answered by this documentation, please reach +out to us at `https://groups.google.com/g/mbx-users ` @@ -24,10 +49,14 @@ Restrictions This fix is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This fix also relies on the -presence of pair_mbx command +presence of `pair mbx ` command. There can only be one fix mbx command active at a time. +Due to the usage of Partridge and Schwenke charges for MB-pol, +all electrostatic interactions are calculated internally in MBX. +Therefore one should avoid calculating coulombic interactions in +LAMMPS such as using `coul/cut` or `coul/long`. @@ -36,8 +65,8 @@ Related commands :doc:`pair mbx ` -Default -""""""" ------------ \ No newline at end of file +----------- + +.. _mbxwebsite: https://mbxsimulations.com \ No newline at end of file diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 3325cbcfb25..ef8b9cbfde5 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -6,5 +6,20 @@ pair_style mbx command Syntax """""" -..code-block:: LAMMPS - pair_style mbx args +.. code-block:: LAMMPS + + pair_style mbx cutoff + +* cutoff = real-space cutoff for MBX. 9.0 is usually a safe value. + + +Examples +"""""""" + +.. code-block:: LAMMPS + pair_style mbx 9.0 + compute mbx all pair mbx + + + pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 + compute mbx all pair mbx From e243f6b5fcce18550ea389fea11e7c6bcda45845 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 3 Aug 2025 21:08:05 -0400 Subject: [PATCH 009/113] Documentation2 --- doc/src/pair_mbx.rst | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index ef8b9cbfde5..5e0c8513145 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -18,8 +18,40 @@ Examples .. code-block:: LAMMPS pair_style mbx 9.0 + pair_coeff * * 0.0 0. compute mbx all pair mbx pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 + pair_coeff * * mbx 0.0 0.0 + pair_coeff 1*11 1*11 coul/exclude # compute mbx all pair mbx + + +Description +""""""""""" + + + + +For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the +same simulation, one can use hybrid/overlay + +Do note that all electrostatics must be computed within MBX, so the +coul/exclude pair_style must be applied on the non-MB-nrg molecules. +See `mof <>` for a complete hybrid example. + + +Restrictions +"""""""""""" + +This pair_style is part of the MBX package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This pair_style also relies on the +presence of `fix mbx ` command. + +Due to the usage of Partridge and Schwenke charges for MB-pol, +all electrostatic interactions are calculated internally in MBX. +Therefore one should avoid calculating coulombic interactions in +LAMMPS such as using `coul/cut` or `coul/long`. + From b04aaa04be9eb33fdf05c0279a159c06f0ef6b62 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 3 Aug 2025 21:26:47 -0400 Subject: [PATCH 010/113] Documentation3 --- doc/src/Packages.rst | 5 +++++ doc/src/Packages_details.rst | 17 +++++++++++++++++ 2 files changed, 22 insertions(+) diff --git a/doc/src/Packages.rst b/doc/src/Packages.rst index 75c9449b42f..cd1eb115498 100644 --- a/doc/src/Packages.rst +++ b/doc/src/Packages.rst @@ -275,6 +275,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style tersoff ` - shear - no + * - :ref: `MBX ` + - `MB-nrg potentials ` + - :doc:`fix mbx ` :doc:`pair_mbx ` + - ``PACKAGES/mbx`` + - no * - :ref:`MC ` - Monte Carlo options - :doc:`fix gcmc ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 2d56257a0e8..34bdd0da2e2 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -73,6 +73,7 @@ gives those details. * :ref:`MACHDYN ` * :ref:`MANIFOLD ` * :ref:`MANYBODY ` + * :ref:`MBX ` * :ref:`MC ` * :ref:`MDI ` * :ref:`MEAM ` @@ -1571,6 +1572,22 @@ A variety of many-body and bond-order potentials. These include ---------- +.. _PKG-MBX: + +MBX Package +---------- + +**Contents** + + +**Supporting info:** +* ``src/MBX``: filenames -> commands +* :doc:`pair_style mbx ` +* :doc:`fix mbx ` +* https://mbxsimulations.com/ + +---------- + .. _PKG-MC: MC package From 91cc6ad4df179d0060ec0f2bbe546fac1d6c6faf Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 10 Aug 2025 22:12:45 -0700 Subject: [PATCH 011/113] Added MBX examples --- examples/PACKAGES/mbx/256h2o/initial.data | 2333 +++++ examples/PACKAGES/mbx/256h2o/lammps.in | 65 + examples/PACKAGES/mbx/256h2o/mbx.json | 21 + examples/PACKAGES/mbx/256h2o/run.sh | 1 + .../mbx/mof_ff_lammps+1_h2o_mbx/initial.data | 7487 +++++++++++++++++ .../mbx/mof_ff_lammps+1_h2o_mbx/lammps.in | 269 + .../mbx/mof_ff_lammps+1_h2o_mbx/mbx.json | 21 + .../mbx/mof_ff_lammps+1_h2o_mbx/run.sh | 1 + examples/PACKAGES/mbx/run.sh | 26 + 9 files changed, 10224 insertions(+) create mode 100644 examples/PACKAGES/mbx/256h2o/initial.data create mode 100644 examples/PACKAGES/mbx/256h2o/lammps.in create mode 100644 examples/PACKAGES/mbx/256h2o/mbx.json create mode 100644 examples/PACKAGES/mbx/256h2o/run.sh create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/initial.data create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/mbx.json create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh create mode 100644 examples/PACKAGES/mbx/run.sh diff --git a/examples/PACKAGES/mbx/256h2o/initial.data b/examples/PACKAGES/mbx/256h2o/initial.data new file mode 100644 index 00000000000..9ff98887cc7 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/initial.data @@ -0,0 +1,2333 @@ +LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real + +768 atoms +2 atom types +512 bonds +1 bond types +256 angles +1 angle types + +0.00033828338625596643 19.655502780867728 xlo xhi +0.00033828338625596643 19.655502780867728 ylo yhi +0.00033828338625596643 19.655502780867728 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 1 0 0 +2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 1 0 0 +3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 1 0 0 +4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 1 0 1 +5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 1 0 1 +6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 1 0 1 +7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 1 +8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 1 +9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 1 +10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 1 0 +11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 1 0 +12 4 2 0.5564 15.834959646499327 1.9438308864285097 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dump_freq equal 1 + +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 0.0 0.0 + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep ${dt} + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eele equal c_mbx[7] +variable etot equal c_mbx[8] + + +fix 1 all npt temp ${T} ${T} $(1000.0*dt) iso ${P} ${P} $(4000.0*dt) +fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json + +velocity all create ${T} 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo ${thermo_freq} +thermo_modify flush yes + +fix thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eele etot" + +dump 1 all custom ${dump_freq} dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run ${nsteps} upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o/mbx.json b/examples/PACKAGES/mbx/256h2o/mbx.json new file mode 100644 index 00000000000..bba72b3cd19 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + diff --git a/examples/PACKAGES/mbx/256h2o/run.sh b/examples/PACKAGES/mbx/256h2o/run.sh new file mode 100644 index 00000000000..74f7c8c42dc --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/run.sh @@ -0,0 +1 @@ +../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/initial.data b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/initial.data new file mode 100644 index 00000000000..cc704b046cd --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/initial.data @@ -0,0 +1,7487 @@ +Created on 11/06/2021, 19:53:34 + + 891 atoms #888 MOF + 3H2O + 1058 bonds #1056 MOF + 2 H2O + 1937 angles #1936 MOF + 1H2O + 3072 dihedrals + 480 impropers + + 13 atom types #11 MOF + 2H2O + 14 bond types #13 MOF + 1H2O + 24 angle types #23 MOF + 1H2O + 34 dihedral types + 7 improper types + 0.000000 39.0060005 xlo xhi + 0.000000 33.7801873 ylo yhi + 0.000000 22.2450008 zlo zhi + -19.503000 0.0000000 0.000000 xy xz yz + +Masses + + 1 51.99610 # Cr1 + 2 51.99610 # Cr2 + 3 12.01000 # c + 4 12.01000 # ca + 5 12.01000 # cp + 6 12.01000 # c3 + 7 16.00000 # o + 8 16.00000 # oc + 9 35.45300 # Cl + 10 1.008000 # hc + 11 1.008000 # ha + 12 16.00000 # O on H2O + 13 1.008000 # H on H2O + +Atoms + +1 1 3 0.227263 9.04650500 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+ 465 7 616 612 605 611 + 466 7 616 613 606 615 + 467 7 617 614 607 610 + 468 7 617 615 609 613 + 469 7 727 721 715 725 + 470 7 728 722 719 723 + 471 7 727 723 716 722 + 472 7 727 724 717 726 + 473 7 728 725 718 721 + 474 7 728 726 720 724 + 475 7 838 832 826 836 + 476 7 839 833 830 834 + 477 7 838 834 827 833 + 478 7 838 835 828 837 + 479 7 839 836 829 832 + 480 7 839 837 831 835 + diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in new file mode 100644 index 00000000000..979eda9cea5 --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in @@ -0,0 +1,269 @@ +# Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme +# Variable defiition +variable mu index -5.0 #chemical potential of reservoir for gcmc (in kcal/mol for real units) +variable disp index 0.1 # max MC translation distance for random molecular move +variable temp index 298.15 # simulation temperature +variable dt equal 0.2 +variable tfac equal 5.0/3.0 + +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data + +group mof type 1 2 3 4 5 6 7 8 9 10 11 +group h2o type 12 13 +#molecule h2o H2Otip4p.txt +## Bonded styles ## +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +## MOF ## +bond_coeff 1 215.077009 1.79813919 # Cr1 oc +bond_coeff 2 171.3605365 1.91925239 # Cr1 o +bond_coeff 3 30.0025985 1.70066041 # Cr2 oc +bond_coeff 4 113.3849035 1.80031867 # Cr2 o +bond_coeff 5 79.013065 2.25449382 # Cr2 Cl +bond_coeff 6 345.9 1.49100000 # c ca +bond_coeff 7 637.5 1.21800000 # c o +bond_coeff 8 461.1 1.39800000 # ca ca +bond_coeff 9 345.8 1.08600000 # ca ha +bond_coeff 10 450.2 1.40600000 # ca cp +bond_coeff 11 351.4 1.48500000 # cp cp +bond_coeff 12 321.0 1.51600000 # c3 ca +bond_coeff 13 330.6 1.09700000 # c3 hc +angle_coeff 1 57.4090405 129.511222 # Cr1-oc-Cr1 +angle_coeff 2 54.896879 115.919290 # Cr1-oc-Cr2 +angle_coeff 3 10.4928115 115.127987 # Cr1-o-c +angle_coeff 4 22.587082 94.926514 # oc-Cr1-o +angle_coeff 5 10.1522065 157.100593 # o-Cr1-o +angle_coeff 6 8.591407 133.558820 # Cr2-o-c +angle_coeff 7 27.362034 88.698347 # oc-Cr2-o +angle_coeff 8 16.499101 183.006723 # oc-Cr2-Cl +angle_coeff 9 15.7281545 182.046844 # o-Cr2-o +angle_coeff 10 18.6572345 96.972033 # o-Cr2-Cl +angle_coeff 11 64.3 120.300000 # c-ca-ca +angle_coeff 12 68.7 122.600000 # ca-c-o +angle_coeff 13 66.6 120.000000 # ca-ca-ca +angle_coeff 14 48.2 119.900000 # ca-ca-ha +angle_coeff 15 66.3 120.700000 # ca-ca-cp +angle_coeff 16 66.7 118.400000 # ca-cp-ca +angle_coeff 17 64.0 121.100000 # ca-cp-cp +angle_coeff 18 48.0 119.900000 # cp-ca-ha +angle_coeff 19 72.4 90.0000000 # cp-cp-cp +angle_coeff 20 63.5 120.800000 # c3-ca-ca +angle_coeff 21 63.6 112.200000 # ca-c3-ca +angle_coeff 22 46.8 110.500000 # ca-c3-hc +angle_coeff 23 77.9 130.200000 # o-c-o +dihedral_coeff 1 5.0040 -1 2 # Cr1-o-c-ca +dihedral_coeff 2 3.2376 1 2 # Cr1-o-c-o +dihedral_coeff 3 0.6374 1 2 # oc-Cr1-o-c +dihedral_coeff 4 4.6518 -1 2 # Cr2-o-c-ca +dihedral_coeff 5 2.6899 1 2 # Cr2-o-c-o +dihedral_coeff 6 2.1991 1 2 # oc-Cr2-o-c +dihedral_coeff 7 2.1450 -1 2 # Cl-Cr2-o-c +dihedral_coeff 8 0.0000 -1 2 # Cr1-oc-Cr1-o +dihedral_coeff 9 0.0000 -1 2 # Cr1-oc-Cr2-o +dihedral_coeff 10 0.0000 1 2 # Cr1-oc-Cr2-Cl +dihedral_coeff 11 0.0000 -1 2 # o-Cr1-o-c +dihedral_coeff 12 0.0000 -1 2 # o-Cr1-oc-Cr2 +dihedral_coeff 13 0.0000 -1 2 # o-Cr2-o-c +dihedral_coeff 14 3.6250 -1 2 # c-ca-ca-ca +dihedral_coeff 15 3.6250 -1 2 # c-ca-ca-ha +dihedral_coeff 16 3.6250 -1 2 # ca-ca-ca-cp +dihedral_coeff 17 3.6250 -1 2 # ca-ca-ca-ha +dihedral_coeff 18 3.6250 -1 2 # ca-ca-ca-ca +dihedral_coeff 19 3.6250 -1 2 # ca-ca-cp-ca +dihedral_coeff 20 3.6250 -1 2 # ca-ca-cp-cp +dihedral_coeff 21 1.0000 -1 2 # ca-cp-cp-cp +dihedral_coeff 22 1.0000 -1 2 # ca-cp-cp-ca +dihedral_coeff 23 1.0000 -1 2 # cp-cp-cp-cp +dihedral_coeff 24 3.6250 -1 2 # ha-ca-cp-cp +dihedral_coeff 25 3.6250 -1 2 # c3-ca-ca-cp +dihedral_coeff 26 3.6250 -1 2 # c3-ca-ca-ca +dihedral_coeff 27 0.0000 1 2 # ca-c3-ca-ca +dihedral_coeff 28 0.0000 1 2 # hc-c3-ca-ca +dihedral_coeff 29 3.6250 -1 2 # c3-ca-ca-c3 +dihedral_coeff 30 3.6250 -1 2 # cp-ca-ca-ha +dihedral_coeff 31 3.6250 -1 2 # ha-ca-ca-ha +dihedral_coeff 32 3.6250 -1 2 # ha-ca-cp-ca +dihedral_coeff 33 3.6250 -1 2 # c3-ca-ca-ha +dihedral_coeff 34 1.0000 -1 2 # o-c-ca-ca +improper_coeff 1 1.1000 -1 2 # c-ca-o-o +improper_coeff 2 1.1000 -1 2 # ca-c-ca-ca +improper_coeff 3 1.1000 -1 2 # ca-ca-ca-ha +improper_coeff 4 1.1000 -1 2 # ca-ca-cp-ha +improper_coeff 5 1.1000 -1 2 # cp-ca-ca-cp +improper_coeff 6 1.1000 -1 2 # cp-ca-cp-cp +improper_coeff 7 1.1000 -1 2 # ca-c3-ca-ca + +## H2O ## +#set type 3 charge -1.1128 +#set type 4 charge 0.5564 +bond_coeff 14 0.0 0.0 +angle_coeff 24 0.0 0.0 + +## LJ ## +#pair_style lj/cut/coul/long 20.0 +pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 # +pair_modify tail yes + + +## MOF pair coefficients ## +pair_coeff 3 3 lj/cut 0.086000 3.399670 +pair_coeff 3 4 lj/cut 0.086000 3.399670 +pair_coeff 3 5 lj/cut 0.086000 3.399670 +pair_coeff 3 6 lj/cut 0.096997 3.399670 +pair_coeff 3 11 lj/cut 0.035917 2.999656 +pair_coeff 3 10 lj/cut 0.036745 3.024601 +pair_coeff 3 7 lj/cut 0.134387 3.179618 +pair_coeff 3 8 lj/cut 0.134387 3.179618 +pair_coeff 3 9 lj/cut 0.139721 3.458023 +pair_coeff 4 4 lj/cut 0.086000 3.399670 +pair_coeff 4 5 lj/cut 0.086000 3.399670 +pair_coeff 4 6 lj/cut 0.096997 3.399670 +pair_coeff 4 11 lj/cut 0.035917 2.999656 +pair_coeff 4 10 lj/cut 0.036745 3.024601 +pair_coeff 4 7 lj/cut 0.134387 3.179618 +pair_coeff 4 8 lj/cut 0.134387 3.179618 +pair_coeff 4 9 lj/cut 0.139721 3.458023 +pair_coeff 5 5 lj/cut 0.086000 3.399670 +pair_coeff 5 6 lj/cut 0.096997 3.399670 +pair_coeff 5 11 lj/cut 0.035917 2.999656 +pair_coeff 5 10 lj/cut 0.036745 3.024601 +pair_coeff 5 7 lj/cut 0.134387 3.179618 +pair_coeff 5 8 lj/cut 0.134387 3.179618 +pair_coeff 5 9 lj/cut 0.139721 3.458023 +pair_coeff 6 6 lj/cut 0.109400 3.399670 +pair_coeff 6 11 lj/cut 0.040509 2.999656 +pair_coeff 6 10 lj/cut 0.041444 3.024601 +pair_coeff 6 7 lj/cut 0.151572 3.179618 +pair_coeff 6 8 lj/cut 0.151572 3.179618 +pair_coeff 6 9 lj/cut 0.157587 3.458023 +pair_coeff 11 11 lj/cut 0.015000 2.599642 +pair_coeff 10 11 lj/cut 0.015346 2.624588 +pair_coeff 10 10 lj/cut 0.015700 2.649533 +pair_coeff 7 11 lj/cut 0.056125 2.779604 +pair_coeff 7 10 lj/cut 0.057420 2.804549 +pair_coeff 7 7 lj/cut 0.210000 2.959566 +pair_coeff 7 8 lj/cut 0.210000 2.959566 +pair_coeff 7 9 lj/cut 0.218335 3.237971 +pair_coeff 8 11 lj/cut 0.056125 2.779604 +pair_coeff 8 10 lj/cut 0.057420 2.804549 +pair_coeff 8 8 lj/cut 0.210000 2.959566 +pair_coeff 8 9 lj/cut 0.218335 3.237971 +pair_coeff 9 11 lj/cut 0.058352 3.058010 +pair_coeff 9 10 lj/cut 0.059698 3.082955 +pair_coeff 9 9 lj/cut 0.227000 3.516377 +pair_coeff 1 3 lj/cut 0.035917 3.046428 +pair_coeff 1 4 lj/cut 0.035917 3.046428 +pair_coeff 1 5 lj/cut 0.035917 3.046428 +pair_coeff 1 6 lj/cut 0.040509 3.046428 +pair_coeff 1 11 lj/cut 0.015000 2.646415 +pair_coeff 1 10 lj/cut 0.015346 2.671360 +pair_coeff 1 7 lj/cut 0.056125 2.826376 +pair_coeff 1 8 lj/cut 0.056125 2.826376 +pair_coeff 1 9 lj/cut 0.058352 3.104782 +pair_coeff 1 1 lj/cut 0.015000 2.693187 +pair_coeff 1 2 lj/cut 0.015000 2.693187 +pair_coeff 2 3 lj/cut 0.035917 3.046428 +pair_coeff 2 4 lj/cut 0.035917 3.046428 +pair_coeff 2 5 lj/cut 0.035917 3.046428 +pair_coeff 2 6 lj/cut 0.040509 3.046428 +pair_coeff 2 11 lj/cut 0.015000 2.646415 +pair_coeff 2 10 lj/cut 0.015346 2.671360 +pair_coeff 2 7 lj/cut 0.056125 2.826376 +pair_coeff 2 8 lj/cut 0.056125 2.826376 +pair_coeff 2 9 lj/cut 0.058352 3.104782 +pair_coeff 2 2 lj/cut 0.015000 2.693187 + + +## TIP4P H2O ## +#pair_coeff 12 12 lj/cut/tip4p/long 0.1852 3.1589 +#pair_coeff 12 13 lj/cut/tip4p/long 0.0 0.0 +#pair_coeff 13 13 lj/cut/tip4p/long 0.0 0.0 + +## Mixed ## +pair_coeff 1 12 buck 168233.0 0.22 1470.0 +pair_coeff 1 13 lj/cut 0.000000 0.000000 +pair_coeff 2 12 lj/cut 0.052705 2.926043 +pair_coeff 2 13 lj/cut 0.000000 0.000000 +pair_coeff 3 12 lj/cut 0.126199 3.279285 +pair_coeff 3 13 lj/cut 0.000000 0.000000 +pair_coeff 4 12 lj/cut 0.126199 3.279285 +pair_coeff 4 13 lj/cut 0.000000 0.000000 +pair_coeff 5 12 lj/cut 0.126199 3.279285 +pair_coeff 5 13 lj/cut 0.000000 0.000000 +pair_coeff 6 12 lj/cut 0.142337 3.279285 +pair_coeff 6 13 lj/cut 0.000000 0.000000 +pair_coeff 7 12 lj/cut 0.197205 3.059233 +pair_coeff 7 13 buck 11292.0 0.296 597.0 +pair_coeff 8 12 lj/cut 0.197205 3.059233 +pair_coeff 8 13 lj/cut 0.000000 0.000000 +pair_coeff 9 12 lj/cut 0.205032 3.337639 +pair_coeff 9 13 lj/cut 0.000000 0.000000 +pair_coeff 10 12 lj/cut 0.053921 2.904216 +pair_coeff 10 13 lj/cut 0.000000 0.000000 +pair_coeff 11 12 lj/cut 0.052705 2.879271 +pair_coeff 11 13 lj/cut 0.000000 0.000000 + +#MBX-water +pair_coeff * * mbx 0.0 0.0 + +#coul exclude +pair_coeff 1*11 1*11 coul/exclude + +## Non-bonded k-space ## +#kspace_style ewald 0.000001 +#kspace_style pppm/tip4p 1.0e-5 +#special_bonds amber + + +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes + +timestep ${dt} +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eele equal c_mbx[7] +variable etot equal c_mbx[8] + +#thermo_style custom step time temp cella cellb cellc vol pe ke etotal +thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal +thermo 1 +thermo_modify flush yes + +#fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o +fix mynvt all nvt temp ${temp} ${temp} $(100.0*dt) +fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json +#fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) +#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) +#fix 5 water gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2o tfac_insert ${tfac} group water shake wshake + +#fix nve all nve +#fix nvt all nvt temp 300.0 300.0 1.0 +#fix 3 all npt temp 298.15 298.15 $(10.0*dt) iso 1.0 1.0 $(100.0*dt) + +velocity all create 298.15 428879 rot yes dist gaussian +#velocity all zero linear +#velocity all zero angular + +dump 1 all custom 10 traj.lammpstrj id type x y z fx fy fz vx vy vz +dump_modify 1 sort id + +restart 5 restart.inter.1 restart.inter.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.inter diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/mbx.json b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/mbx.json new file mode 100644 index 00000000000..66315f5c809 --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh new file mode 100644 index 00000000000..74f7c8c42dc --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh @@ -0,0 +1 @@ +../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/run.sh b/examples/PACKAGES/mbx/run.sh new file mode 100644 index 00000000000..6b5d7174253 --- /dev/null +++ b/examples/PACKAGES/mbx/run.sh @@ -0,0 +1,26 @@ +#!/bin/bash + +LAMMPS_HOME=$HOME/software/LAMMPS-stable + +MPI_PROC=1 # number of mpi processes +OMP_NUM_THREADS=1 # number of openmp threads per mpi process + +# optional command line arguments to override the default mpi and openmp settings +if [ $# -eq 2 ]; then + MPI_PROC=$1 + OMP_NUM_THREADS=$2 +fi + +echo "Running MBX+LAMMPS using MPI=$MPI_PROC and OMP=$OMP_NUM_THREADS" + +export OMP_NUM_THREADS +mpirun -np "${MPI_PROC}" "$LAMMPS_HOME"/build/lmp -in lammps.in + +if [ -s log.lammps ] && grep -q "Total wall time" log.lammps; then + date | tee -a performance.txt + echo "<$(hostname -s)>" | tee -a performance.txt + grep 'ns/day' log.lammps | tee -a performance.txt + grep '% CPU use' log.lammps | tee -a performance.txt + grep 'Total wall time' log.lammps | tee -a performance.txt + echo "-----------------------------" | tee -a performance.txt +fi From ad68af02c1231940b3b2edeed19ef3e6213492db Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 11 Aug 2025 00:08:57 -0700 Subject: [PATCH 012/113] Documentation 5 --- doc/src/Commands_fix.rst | 1 + doc/src/Commands_pair.rst | 1 + doc/src/Packages.rst | 6 +-- doc/src/Packages_details.rst | 10 +++++ doc/src/fix.rst | 1 + doc/src/fix_mbx.rst | 71 +++++++++++++++++++++++++++--------- doc/src/pair_mbx.rst | 62 +++++++++++++++++++++++++++---- doc/src/pair_style.rst | 1 + 8 files changed, 126 insertions(+), 27 deletions(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index d008808ea3d..6b9fff2b797 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -104,6 +104,7 @@ OPT. * :doc:`lb/viscous ` * :doc:`lineforce ` * :doc:`manifoldforce ` + * :doc:`mbx ` * :doc:`mdi/qm ` * :doc:`mdi/qmmm ` * :doc:`meso/move ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 48acf3b4995..b63e9a9cf07 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -199,6 +199,7 @@ OPT. * :doc:`lubricate/poly (o) ` * :doc:`lubricateU ` * :doc:`lubricateU/poly ` + * :doc:`mbx ` * :doc:`mdpd (g) ` * :doc:`mdpd/rhosum ` * :doc:`meam (k) ` diff --git a/doc/src/Packages.rst b/doc/src/Packages.rst index cd1eb115498..5ee11ce37ff 100644 --- a/doc/src/Packages.rst +++ b/doc/src/Packages.rst @@ -275,9 +275,9 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style tersoff ` - shear - no - * - :ref: `MBX ` - - `MB-nrg potentials ` - - :doc:`fix mbx ` :doc:`pair_mbx ` + * - :ref:`MBX ` + - `MBX MB-nrg potential library `_ + - :doc:`fix mbx `, :doc:`pair_mbx ` - ``PACKAGES/mbx`` - no * - :ref:`MC ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 8db475ec956..ef935929f36 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1577,8 +1577,18 @@ MBX Package **Contents** +The fix mbx and pair_style mbx commands implement the MBX library for +MB-pol and MB-nrg data-driven many-body potential energy functions. MBX +is called using both the :doc:`fix mbx ` and :doc:`pair_style mbx ` commands, which +together allow for MB-nrg potentials such as MB-pol to be used in LAMMPS. +For more information on MBX, see the `MBX library `_ website. + +**Authors:** The `MBX library `_ is developed +by the Paesani group at the University of California, San Diego. Major contributors +include: Marc Riera and Ethan Bull-Vulpe. **Supporting info:** + * ``src/MBX``: filenames -> commands * :doc:`pair_style mbx ` * :doc:`fix mbx ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index cfa9e4d34c5..ae3e65bb7e6 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -283,6 +283,7 @@ accelerated styles exist. * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`lambda_thermostat/apip ` - apply energy conserving correction for an :doc:`APIP potential ` * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization +* :doc:`mbx ` - wrapper for MBX Many-Body Potential Energy Functions * :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index 533415e02b5..e89bb8cedee 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -1,13 +1,13 @@ .. index:: fix mbx - fix mbx command - =============== +fix mbx command +=============== - Syntax - """""" +Syntax +"""""" - .. code-block:: LAMMPS - fix ID group-ID mbx num_mon_types ... +.. code-block:: LAMMPS + fix ID group-ID mbx num_mon_types ... * ID, group-ID are documented in :doc:`fix ` command * mbx = style name of this fix command @@ -15,9 +15,9 @@ .. parsed-literal:: - *json* - *print/dipoles* - *print/settings* + *json* arg = name of MBX JSON configuration file + *print/dipoles* = print dipole moments as part of pair style output + *print/settings* = print MBX settings to logfile Examples @@ -25,23 +25,55 @@ Examples .. code-block:: LAMMPS + # For a system involving water (atom types O=1, H=2) + pair_style mbx 9.0 + pair_coeff * * 0.0 0.0 + compute mbx all pair mbx + fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json + + # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) - fix 1 all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json + pair_style mbx 9.0 + pair_coeff * * 0.0 0.0 + compute mbx all pair mbx + fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json + + # For a system involving water (atom types 0=12, H=13) in a hybrid simulation + pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 + pair_coeff * * mbx 0.0 0.0 + pair_coeff 1*11 1*11 coul/exclude + compute mbx all pair mbx + fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json + +See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMPS. + Description """"""""""" -This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>` -in order to simulate MB-nrg models such as MB-pol. This fix +This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ +in order to simulate MB-nrg models such as MB-pol. This fix must be +used in conjunction with the :doc:`pair mbx ` command. The MBX library code development is available at -`https://github.com/paesanilab/MBX `. +`https://github.com/paesanilab/MBX `_. +A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users ` +out to us at `https://groups.google.com/g/mbx-users `_ +See ``examples/PACKAGES/mbx`` for complete examples of how to use +this fix command. + + +For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the +same simulation, one can use :doc:`pair_style hybrid/overlay ` +to combine the MB-nrg molecules with other pair styles, such as +:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the +coul/exclude pair_style must be applied on the non-MB-nrg molecules. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. Restrictions """""""""""" @@ -49,13 +81,13 @@ Restrictions This fix is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This fix also relies on the -presence of `pair mbx ` command. +presence of :doc:`pair mbx ` command. There can only be one fix mbx command active at a time. Due to the usage of Partridge and Schwenke charges for MB-pol, all electrostatic interactions are calculated internally in MBX. -Therefore one should avoid calculating coulombic interactions in +Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long`. @@ -64,9 +96,14 @@ Related commands """""""""""""""" :doc:`pair mbx ` - +:doc:`pair_style hybrid/overlay ` +:doc:`coul/exclude ` ----------- +.. _Riera: + +**(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) + .. _mbxwebsite: https://mbxsimulations.com \ No newline at end of file diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 5e0c8513145..b59c434debe 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -17,29 +17,60 @@ Examples """""""" .. code-block:: LAMMPS + + # For a system involving water (atom types O=1, H=2) pair_style mbx 9.0 - pair_coeff * * 0.0 0. + pair_coeff * * 0.0 0.0 compute mbx all pair mbx + fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json + # For a system involving ch4 (atom types C=1, H=2) and + # water (atom types O=3, H=4) + pair_style mbx 9.0 + pair_coeff * * 0.0 0.0 + compute mbx all pair mbx + fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json + + # For a system involving water (atom types 0=12, H=13) in a hybrid simulation pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 0.0 0.0 - pair_coeff 1*11 1*11 coul/exclude # + pair_coeff 1*11 1*11 coul/exclude compute mbx all pair mbx + fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json + +See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMPS. Description """"""""""" +This pair_style instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ +in order to simulate MB-nrg models such as MB-pol. This pair_style must be +used in conjunction with the :doc:`fix mbx ` command. +The MBX library code development is available at +`https://github.com/paesanilab/MBX `_. +A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. + +If you have questions not answered by this documentation, please reach +out to us at `https://groups.google.com/g/mbx-users `_ + + +See ``examples/PACKAGES/mbx`` for complete examples of how to use +this fix command. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use hybrid/overlay +same simulation, one can use :doc:`pair_style hybrid/overlay ` +to combine -Do note that all electrostatics must be computed within MBX, so the +For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the +same simulation, one can use :doc:`pair_style hybrid/overlay ` +to combine the MB-nrg molecules with other pair styles, such as +:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the coul/exclude pair_style must be applied on the non-MB-nrg molecules. -See `mof <>` for a complete hybrid example. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. Restrictions @@ -48,10 +79,27 @@ Restrictions This pair_style is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This pair_style also relies on the -presence of `fix mbx ` command. +presence of :doc:`fix mbx ` command. Due to the usage of Partridge and Schwenke charges for MB-pol, all electrostatic interactions are calculated internally in MBX. -Therefore one should avoid calculating coulombic interactions in +Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long`. + + +Related commands +"""""""""""""""" + +:doc:`fix mbx ` +:doc:`pair_style hybrid/overlay ` +:doc:`coul/exclude ` + + +----------- + +.. _Riera: + +**(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) + +.. _mbxwebsite: https://mbxsimulations.com diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index dd0d1031a22..0ce2664f9b9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -292,6 +292,7 @@ accelerated styles exist. * :doc:`lubricate/poly ` - Hydrodynamic lubrication forces with polydispersity * :doc:`lubricateU ` - Hydrodynamic lubrication forces for Fast Lubrication Dynamics * :doc:`lubricateU/poly ` - Hydrodynamic lubrication forces for Fast Lubrication with polydispersity +* :doc:`mbx ` - Many-Body eXpansion (MBX) potential * :doc:`mdpd ` - mDPD particle interactions * :doc:`mdpd/rhosum ` - mDPD particle interactions for mass density * :doc:`meam ` - Modified embedded atom method (MEAM) From bddbc54188332792d915ffe3932b703cf4d13958 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 11 Aug 2025 00:39:01 -0700 Subject: [PATCH 013/113] Documentation 6 --- doc/src/fix_mbx.rst | 14 ++++++-------- doc/src/pair_mbx.rst | 17 ++++++----------- 2 files changed, 12 insertions(+), 19 deletions(-) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index e89bb8cedee..ff38e2e26ff 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -67,12 +67,11 @@ out to us at `https://groups.google.com/g/mbx-users ` +same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as -:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -coul/exclude pair_style must be applied on the non-MB-nrg molecules. +:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the +:doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. See ``examples/PACKAGES/mbx`` for a complete hybrid example. Restrictions @@ -95,10 +94,9 @@ LAMMPS such as using `coul/cut` or `coul/long`. Related commands """""""""""""""" -:doc:`pair mbx ` -:doc:`pair_style hybrid/overlay ` -:doc:`coul/exclude ` - +:doc:`pair mbx `, +:doc:`pair hybrid/overlay `, +:doc:`pair coul/exclude ` ----------- diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index b59c434debe..e38597eb344 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -62,14 +62,10 @@ See ``examples/PACKAGES/mbx`` for complete examples of how to use this fix command. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use :doc:`pair_style hybrid/overlay ` -to combine - -For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use :doc:`pair_style hybrid/overlay ` +same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as -:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -coul/exclude pair_style must be applied on the non-MB-nrg molecules. +:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the +:doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. See ``examples/PACKAGES/mbx`` for a complete hybrid example. @@ -91,10 +87,9 @@ LAMMPS such as using `coul/cut` or `coul/long`. Related commands """""""""""""""" -:doc:`fix mbx ` -:doc:`pair_style hybrid/overlay ` -:doc:`coul/exclude ` - +:doc:`fix mbx `, +:doc:`pair hybrid/overlay `, +:doc:`pair coul/exclude ` ----------- From f8529af26c56a5aad585a8745a5297062c089b25 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 13 Aug 2025 21:32:44 -0700 Subject: [PATCH 014/113] Ran clang-format --- cmake/Modules/Packages/MBX.cmake | 6 +- doc/src/Packages_details.rst | 4 +- doc/src/fix_mbx.rst | 35 ++- doc/src/pair_mbx.rst | 9 +- src/MBX/fix_mbx.cpp | 396 ++++++++----------------------- src/MBX/pair_mbx.cpp | 267 --------------------- 6 files changed, 143 insertions(+), 574 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index fc5244578ee..92e5ade0299 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -25,7 +25,7 @@ else() # set(MBX_CONFIG_LIB "") # set(MBX_CONFIG_DEP "") - + endif() @@ -79,7 +79,7 @@ if(DOWNLOAD_MBX) URL ${MBX_URL} ${MBX_FALLBACK} URL_MD5 ${MBX_MD5} BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND autoreconf -fi && /configure + CONFIGURE_COMMAND autoreconf -fi && /configure --prefix= ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} @@ -91,7 +91,7 @@ if(DOWNLOAD_MBX) add_library(LAMMPS::MBX UNKNOWN IMPORTED) add_dependencies(LAMMPS::MBX mbx_build) set_target_properties(LAMMPS::MBX PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${MBX_LINK_LIBS};${CMAKE_DL_LIBS}") - + set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) if(CMAKE_PROJECT_NAME STREQUAL "lammps") diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index ef935929f36..8d5fc3827a7 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1573,7 +1573,7 @@ A variety of many-body and bond-order potentials. These include .. _PKG-MBX: MBX Package ----------- +----------- **Contents** @@ -1588,7 +1588,7 @@ by the Paesani group at the University of California, San Diego. Major contribut include: Marc Riera and Ethan Bull-Vulpe. **Supporting info:** - + * ``src/MBX``: filenames -> commands * :doc:`pair_style mbx ` * :doc:`fix mbx ` diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index ff38e2e26ff..5b78a089679 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -7,17 +7,33 @@ Syntax """""" .. code-block:: LAMMPS - fix ID group-ID mbx num_mon_types ... + + fix ID group-ID mbx num_mon_types monomer_specification keyword value ... * ID, group-ID are documented in :doc:`fix ` command * mbx = style name of this fix command * num_mon_types = number of monomer types +* monomer_specification = for each monomer type, the following + arguments must be specified: .. parsed-literal:: - *json* arg = name of MBX JSON configuration file - *print/dipoles* = print dipole moments as part of pair style output - *print/settings* = print MBX settings to logfile + * monomer_name = name of the monomer type + * monomer_lower_atom_index = lower atom index of the monomer + (e.g. 1 for O in water) + * monomer_upper_atom_index = upper atom index of the monomer + (e.g. 2 for H in water) + * monomer_num_atoms = number of atoms in the monomer + * atom_ids = list of atom IDs in the monomer, in the + order they appear in the MBX configuration file + +* one or more keyword/value pairs may be appended + + .. parsed-literal:: + keyword = *json* or *print/dipoles* or *print/settings* + *json* arg = name of MBX JSON configuration file + *print/dipoles* = print dipole moments as part of fix variable output + *print/settings* = print MBX settings to logfile Examples @@ -26,7 +42,8 @@ Examples .. code-block:: LAMMPS # For a system involving water (atom types O=1, H=2) - pair_style mbx 9.0 + processors * * * map xyz + pair_style mbx 9.0 pair_coeff * * 0.0 0.0 compute mbx all pair mbx fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json @@ -34,12 +51,14 @@ Examples # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) - pair_style mbx 9.0 + processors * * * map xyz + pair_style mbx 9.0 pair_coeff * * 0.0 0.0 compute mbx all pair mbx fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json # For a system involving water (atom types 0=12, H=13) in a hybrid simulation + processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 0.0 0.0 pair_coeff 1*11 1*11 coul/exclude @@ -72,7 +91,7 @@ same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as :doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the :doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. Restrictions """""""""""" @@ -104,4 +123,4 @@ Related commands **(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) -.. _mbxwebsite: https://mbxsimulations.com \ No newline at end of file +.. _mbxwebsite: https://mbxsimulations.com diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index e38597eb344..bd1c78f395f 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -19,7 +19,8 @@ Examples .. code-block:: LAMMPS # For a system involving water (atom types O=1, H=2) - pair_style mbx 9.0 + processors * * * map xyz + pair_style mbx 9.0 pair_coeff * * 0.0 0.0 compute mbx all pair mbx fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json @@ -27,12 +28,14 @@ Examples # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) - pair_style mbx 9.0 + processors * * * map xyz + pair_style mbx 9.0 pair_coeff * * 0.0 0.0 compute mbx all pair mbx fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json # For a system involving water (atom types 0=12, H=13) in a hybrid simulation + processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 0.0 0.0 pair_coeff 1*11 1*11 coul/exclude @@ -66,7 +69,7 @@ same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as :doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the :doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. Restrictions diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 7b21b0ffb5b..de74701e5fc 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -531,11 +531,6 @@ void FixMBX::mbx_fill_system_information_from_atom() void FixMBX::setup_post_neighbor() { -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside setup_post_neighbor()\n", universe->iworld, me); - printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, - atom->nlocal, atom->nghost, atom->nmax); -#endif // Figure out if there is a gcmc fix somewhere has_gcmc = false; @@ -556,10 +551,6 @@ void FixMBX::setup_post_neighbor() post_neighbor(); first_step = false; - -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving setup_post_neighbor()\n", universe->iworld, me); -#endif } /* ---------------------------------------------------------------------- */ @@ -568,19 +559,10 @@ void FixMBX::post_neighbor() { // setup after neighbor build -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside post_neighbor()\n", universe->iworld, me); -#endif - const int nlocal = atom->nlocal; const int nghost = atom->nghost; const int nall = nlocal + nghost; -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) (post neighbor) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", - universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); -#endif - tagint *tag = atom->tag; int *molecule = atom->molecule; double **x = atom->x; @@ -674,10 +656,6 @@ void FixMBX::post_neighbor() mbx_init_full(); if (mbx_aspc_enabled) aspc_step++; - -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving post_neighbor()\n", universe->iworld, me); -#endif } /* ---------------------------------------------------------------------- */ @@ -717,10 +695,7 @@ void FixMBX::init_storage() {} void FixMBX::pre_force(int /*vflag*/) { // update coordinates in MBX objects -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", universe->iworld, me, - atom->nlocal, atom->nghost, atom->nmax); -#endif + if (has_gcmc) { post_neighbor(); } mbx_update_xyz(); if (mbx_mpi_enabled) @@ -749,10 +724,6 @@ void FixMBX::pre_exchange() { if (!mbx_aspc_enabled) return; -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) Inside pre_exchange()\n", universe->iworld, me); -#endif - // save copy of dipole history if (!mbx_mpi_enabled) error->all(FLERR, "Need to add support for mbx_full"); @@ -778,74 +749,48 @@ void FixMBX::pre_exchange() // following debug only works if all ranks contribute -#ifdef _DEBUG - MPI_Barrier(universe->uworld); - for (int ip = 0; ip < comm->nprocs; ++ip) { - if (me == ip) { -#endif - - for (int h = 0; h < aspc_num_hist; ++h) { - std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); - - // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); - // for(int i=0; iiworld, me, h); -#endif - - int indx = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; + for (int h = 0; h < aspc_num_hist; ++h) { + std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); - // to be replaced with integer comparison + // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); + // for(int i=0; itag[i]; + int indx = 0; + for (int i = 0; i < nall; ++i) { + if (mol_anchor[i] && mol_local[i]) { + const int mtype = mol_type[i]; - // this will save history for both local and ghost particles - // comm->exchange() will sync ghost histories w/ local particles in new decomposition + // to be replaced with integer comparison - bool is_ext = false; - int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + bool include_monomer = true; + tagint anchor = atom->tag[i]; - // add info + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; - aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; - aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + bool is_ext = false; + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); -#ifdef _DEBUG - printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, - me, atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], - aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); -#endif - } - } - } // if(anchor) + // add info - } // for(nall) + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; + aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + } + } + } // if(anchor) - } // for(num_hist) + } // for(nall) -#ifdef _DEBUG - } // if(proc) - MPI_Barrier(universe->uworld); - } // for(procs) -#endif + } // for(num_hist) // pack dipole history into arrays for exchange - -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) Leaving pre_exchange()\n", universe->iworld, me); -#endif } /* ---------------------------------------------------------------------- */ @@ -863,10 +808,6 @@ void FixMBX::mbx_get_dipoles_local() { if (!print_dipoles) return; -#ifdef _DEBUG - printf("Inside FixMBX::mbx_get_dipoles_local()\n"); -#endif - // only need to grab dipoles on step where output is written const int nlocal = atom->nlocal; @@ -946,44 +887,44 @@ void FixMBX::mbx_get_dipoles_local() std::vector mu_perm; std::vector mu_ind; std::vector mu_tot; - - ptr_mbx_local->GetDipoles(mu_perm, mu_ind); // problem with this one is how to handle - + + ptr_mbx_local->GetDipoles(mu_perm, mu_ind); // problem with this one is how to handle + printf("GetDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); - + // for(int i=0; itag[i]; - - // this will save history for both local and ghost particles - // comm->exchange() will sync ghost histories w/ local particles in new decomposition - - int na = get_include_monomer(mol_names[mtype], anchor, include_monomer); - - // add info - - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - // aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; - // aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; - // aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; - printf(" -- ii= %i tag= %i mu_perm= %f %f %f mu_ind= %f %f %f\n",ii,anchor+j,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); - indx++; - } - } + const int mtype = mol_type[i]; + + // to be replaced with integer comparison + + bool include_monomer = true; + tagint anchor = atom->tag[i]; + + // this will save history for both local and ghost particles + // comm->exchange() will sync ghost histories w/ local particles in new decomposition + + int na = get_include_monomer(mol_names[mtype], anchor, include_monomer); + + // add info + + if (include_monomer) { + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + // aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; + // aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; + // aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; + printf(" -- ii= %i tag= %i mu_perm= %f %f %f mu_ind= %f %f %f\n",ii,anchor+j,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); + indx++; + } + } } // if(anchor) - + } // for(nall) } #endif @@ -993,11 +934,11 @@ void FixMBX::mbx_get_dipoles_local() std::vector mu_perm; std::vector mu_ind; std::vector mu_tot; - + ptr_mbx_local->GetTotalDipole(mu_perm, mu_ind, mu_tot); - + printf("GetTotalDipole: sizes:: mu_perm= %lu mu_ind= %lu mu_tot= %lu\n",mu_perm.size(), mu_ind.size(), mu_tot.size()); - + for(int i=0; iiworld, me); -#endif - const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; tagint *tag = atom->tag; double **x = atom->x; double *q = atom->q; -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", - universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); -#endif - - // #ifdef _DEBUG - // MPI_Barrier(universe->uworld); - // for (int i = 0; i < comm->nprocs; ++i) { - // if (me == i) { - // printf("(%i, %i) nlocal= %i nghost= %i nall= %i\n", universe->iworld, me, nlocal, atom->nghost, - // nall); for (int j = 0; j < nall; ++j) - // printf("(%i, %i) j= %i tag= %i islocal= %i mtype= %s xyz= %f %f %f\n", universe->iworld, me, - // j, - // atom->tag[j], j < nlocal, mol_names[mol_type[j]], x[j][0], x[j][1], x[j][2]); - // } - // MPI_Barrier(universe->uworld); - // } - // #endif - mbx_num_atoms = 0; mbx_num_ext = 0; @@ -1300,16 +1214,9 @@ void FixMBX::mbx_init() } // for(iiworld, me, - mbx_num_atoms, mbx_num_ext, chg_ext.size()); -#endif - if (mbx_num_atoms + mbx_num_ext == 0) { mbxt_stop(MBXT_INIT); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); -#endif + return; } @@ -1375,10 +1282,6 @@ void FixMBX::mbx_init() // } // } -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_INIT); } @@ -1390,21 +1293,12 @@ void FixMBX::mbx_init_local() { mbxt_start(MBXT_INIT_LOCAL); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_local()\n", universe->iworld, me); -#endif - const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; tagint *tag = atom->tag; double **x = atom->x; double *q = atom->q; -#ifdef _DEBUG - printf("\n[MBX] (%i,%i) (mbx_init) atom->nlocal %i, atom->nghost %i, atom->nmax %i\n", - universe->iworld, me, atom->nlocal, atom->nghost, atom->nmax); -#endif - mbx_num_atoms_local = 0; mbx_num_ext_local = 0; @@ -1538,11 +1432,6 @@ void FixMBX::mbx_init_local() } // for(iiworld, me, mbx_num_atoms_local, mbx_num_ext_local, chg_ext.size()); -#endif - // setup MPI in MBX solver int *pg = comm->procgrid; @@ -1654,10 +1543,6 @@ void FixMBX::mbx_init_local() if (mbx_aspc_enabled) mbx_init_dipole_history_local(); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_local()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_INIT_LOCAL); } @@ -1670,10 +1555,6 @@ void FixMBX::mbx_init_full() { mbxt_start(MBXT_INIT_FULL); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_full()\n", universe->iworld, me); -#endif - if (first_step) { memory->create(nlocal_rank, comm->nprocs, "fixmbx::nlocal_rank"); memory->create(nlocal_disp, comm->nprocs, "fixmbx::nlocal_disp"); @@ -1722,12 +1603,7 @@ void FixMBX::mbx_init_full() // if not master rank, then nothing else to do - if (comm->me) { -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); -#endif - return; - } + if (comm->me) { return; } // construct atom map @@ -1926,10 +1802,6 @@ void FixMBX::mbx_init_full() // mbx_init_dipole_history_full(); } -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_full()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_INIT_FULL); } @@ -1941,10 +1813,6 @@ void FixMBX::mbx_update_xyz() { mbxt_start(MBXT_UPDATE_XYZ); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz()\n", universe->iworld, me); -#endif - // update coordinates const int nlocal = atom->nlocal; @@ -2033,10 +1901,6 @@ void FixMBX::mbx_update_xyz() if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); if (mbx_num_ext > 0) { ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); } -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_UPDATE_XYZ); } @@ -2048,10 +1912,6 @@ void FixMBX::mbx_update_xyz_local() { mbxt_start(MBXT_UPDATE_XYZ_LOCAL); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz_local()\n", universe->iworld, me); -#endif - // update if box changes // need to update box passed to PME solver @@ -2165,10 +2025,6 @@ void FixMBX::mbx_update_xyz_local() if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); if (mbx_num_ext_local > 0) { ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); } -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz_local()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); } @@ -2180,10 +2036,6 @@ void FixMBX::mbx_update_xyz_full() { mbxt_start(MBXT_UPDATE_XYZ_FULL); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_update_xyz_full()\n", universe->iworld, me); -#endif - // gather coordinates const int nlocal = atom->nlocal; @@ -2288,10 +2140,6 @@ void FixMBX::mbx_update_xyz_full() if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_update_xyz_full()\n", universe->iworld, me); -#endif - mbxt_stop(MBXT_UPDATE_XYZ_FULL); } @@ -2303,10 +2151,6 @@ void FixMBX::mbx_init_dipole_history_local() { // mbxt_start(MBXT_INIT_DIPOLE_LOCAL); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Inside mbx_init_dipole_history_local()\n", universe->iworld, me); -#endif - if (aspc_num_hist == 0) return; // sync dipole histories of ghost particles @@ -2337,84 +2181,58 @@ void FixMBX::mbx_init_dipole_history_local() // following debug only works if all ranks contribute -#ifdef _DEBUG - MPI_Barrier(universe->uworld); - for (int ip = 0; ip < comm->nprocs; ++ip) { - if (me == ip) { -#endif - - for (int h = 0; h < aspc_num_hist; ++h) { - // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= - // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); - - // for(int i=0; iiworld, me, h); -#endif - - int indx = 0; - for (int i = 0; i < nall; ++i) { - if (mol_anchor[i] && mol_local[i]) { - const int mtype = mol_type[i]; - - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); + for (int h = 0; h < aspc_num_hist; ++h) { + // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= + // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); - // ids of particles in molecule on proc + // for(int i=0; imap(anchor + j); - if (amap[j] == -1) add_monomer = false; - } + bool is_ext = false; + int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // add info + // ids of particles in molecule on proc - if (add_monomer) { - // add coordinates + tagint anchor = tag[i]; - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3]; - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 1]; - mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 2]; + int amap[_MAX_ATOMS_PER_MONOMER]; + bool add_monomer = true; + for (int j = 1; j < na; ++j) { + amap[j] = atom->map(anchor + j); + if (amap[j] == -1) add_monomer = false; + } -#ifdef _DEBUG - printf("(%i,%i) tag= %i hist= %i local= %i dip= %f %f %f\n", universe->iworld, - me, atom->tag[ii], h, ii < nlocal, aspc_dip_hist[ii][h * 3], - aspc_dip_hist[ii][h * 3 + 1], aspc_dip_hist[ii][h * 3 + 2]); -#endif + // add info - } // for(na) + if (add_monomer) { + // add coordinates - } // if(add_monomer) + for (int j = 0; j < na; ++j) { + const int ii = atom->map(anchor + j); + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 1]; + mbx_dip_history[indx++] = aspc_dip_hist[ii][h * 3 + 2]; - } // if(mol_anchor) + } // for(na) - } // for(ione(FLERR, "Inconsistent # of atoms"); - // printf("calling SetDipoleHistory"); - ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); + } // if(mol_anchor) - } // for(hist) + } // for(iuworld); - } // for(procs) -#endif + if (mbx_num_atoms_local * 3 != indx) error->one(FLERR, "Inconsistent # of atoms"); + // printf("calling SetDipoleHistory"); + ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); -#ifdef _DEBUG - printf("[MBX] (%i,%i) Leaving mbx_init_dipole_history_local()\n", universe->iworld, me); -#endif + } // for(hist) // mbxt_stop(MBXT_UPDATE_INIT_DIPOLE_LOCAL); } @@ -2666,10 +2484,6 @@ void FixMBX::add_monomer_atom_types(char *name, std::vector &n) n.push_back("Rb"); } else if (strcmp("cs+", name) == 0) { n.push_back("Cs"); -#ifdef _DEBUG_EFIELD - } else if (strcmp("dp1", name) == 0) { - n.push_back("X"); -#endif } else if (strcmp("f-", name) == 0) { n.push_back("F"); } else if (strcmp("cl-", name) == 0) { diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 64aed54cce3..cfc7b3e8f25 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -35,13 +35,8 @@ #include "domain.h" -//#define _DEBUG -//#define _DEBUG_VIRIAL - #define TTMNRG -//#define _DEBUG_EFIELD - // subject for removal // Systems::DispersionPME() // Systems::ElectrostaticsMPI() @@ -85,10 +80,6 @@ PairMBX::~PairMBX() void PairMBX::compute(int eflag, int vflag) { -#ifdef _DEBUG - MPI_Barrier(world); - printf("[MBX] (%i) Inside pair compute()\n", me); -#endif ev_init(eflag, vflag); @@ -130,19 +121,12 @@ void PairMBX::compute(int eflag, int vflag) for (int i = 0; i < 6; ++i) mbx_virial[i] = 0.0; if (fix_mbx->mbx_num_atoms > 0) { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing E1B\n", me); -#endif fix_mbx->mbxt_start(MBXT_E1B); mbx_e1b = ptr_mbx->OneBodyEnergy(true); fix_mbx->mbxt_stop(MBXT_E1B); accumulate_f(false); -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing E2B\n", me); -#endif - // fix_mbx->mbxt_start(MBXT_E2B_LOCAL); // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); // fix_mbx->mbxt_stop(MBXT_E2B_LOCAL); @@ -156,10 +140,6 @@ void PairMBX::compute(int eflag, int vflag) mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing E3B\n", me); -#endif - // fix_mbx->mbxt_start(MBXT_E3B_LOCAL); // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); // fix_mbx->mbxt_stop(MBXT_E3B_LOCAL); @@ -173,10 +153,6 @@ void PairMBX::compute(int eflag, int vflag) mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing E4B\n", me); -#endif - // fix_mbx->mbxt_start(MBXT_E4B_LOCAL); // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); // fix_mbx->mbxt_stop(MBXT_E4B_LOCAL); @@ -192,9 +168,6 @@ void PairMBX::compute(int eflag, int vflag) } if (mbx_parallel) { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing electrostatics parallel\n", me); -#endif fix_mbx->mbxt_start(MBXT_ELE); mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); @@ -202,9 +175,6 @@ void PairMBX::compute(int eflag, int vflag) accumulate_f_local(true); } else { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing electrostatics serial\n", me); -#endif // compute energy+gradients in serial on rank 0 for full system @@ -215,9 +185,6 @@ void PairMBX::compute(int eflag, int vflag) } if (mbx_parallel) { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing disp parallel\n", me); -#endif fix_mbx->mbxt_start(MBXT_DISP); mbx_disp_real = ptr_mbx_local->Dispersion( @@ -232,9 +199,6 @@ void PairMBX::compute(int eflag, int vflag) accumulate_f_local(false); } else { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing disp serial\n", me); -#endif fix_mbx->mbxt_start(MBXT_DISP); if (comm->me == 0) @@ -245,9 +209,6 @@ void PairMBX::compute(int eflag, int vflag) if (fix_mbx->mbx_num_atoms > 0) { -#ifdef _DEBUG - printf("[MBX] (%i) -- Computing buck\n", me); -#endif #ifdef TTMNRG fix_mbx->mbxt_start(MBXT_BUCK); mbx_buck = ptr_mbx->Buckingham(true, true); @@ -307,60 +268,6 @@ void PairMBX::compute(int eflag, int vflag) pvector[20] = mbx_virial[4]; pvector[21] = mbx_virial[5]; } - -#ifdef _DEBUG_VIRIAL - // debug output - - double e1 = 0.0; - double e2l = 0.0; - double e2g = 0.0; - double e3l = 0.0; - double e3g = 0.0; - double e4l = 0.0; - double e4g = 0.0; - double edr = 0.0; - double edp = 0.0; - double eb = 0.0; - double ee = 0.0; - - double v[6]; - - MPI_Reduce(&mbx_e1b, &e1, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e2b_local, &e2l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e2b_ghost, &e2g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e3b_local, &e3l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e3b_ghost, &e3g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e4b_local, &e4l, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_e4b_ghost, &e4g, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_disp_real, &edr, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_disp_pme, &edp, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_buck, &eb, 1, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(&mbx_ele, &ee, 1, MPI_DOUBLE, MPI_SUM, 0, world); - - MPI_Reduce(&virial[0], &v[0], 6, MPI_DOUBLE, MPI_SUM, 0, world); - - double etot = e1 + e2l + e2g + e3l + e3g + e4l + e4g + edr + edp + eb + ee; - - printf("(%i) virial= %f %f %f %f %f %f\n", me, virial[0], virial[1], virial[2], virial[3], - virial[4], virial[5]); - - if (comm->me == 0) { - printf("mbx_e1b= %f Parallel\n", e1); - printf("mbx_e2b= %f (%f, %f) Parallel\n", e2l + e2g, e2l, e2g); - printf("mbx_e3b= %f (%f, %f) Parallel\n", e3l + e3g, e3l, e3g); - printf("mbx_e4b= %f (%f, %f) Parallel\n", e4l + e4g, e4l, e4g); - printf("mbx_disp= %f (%f, %f) Parallel\n", edr + edp, edr, edp); - printf("mbx_buck= %f Parallel\n", mbx_buck); - printf("mbx_ele= %f Parallel\n", mbx_ele); - printf("mbx_total= %f\n", etot); - - printf("virial= %f %f %f %f %f %f\n", v[0], v[1], v[2], v[3], v[4], v[5]); - } -#endif - -#ifdef _DEBUG - printf("[MBX] (%i) Leaving pair compute()\n", me); -#endif } /* ---------------------------------------------------------------------- @@ -507,9 +414,6 @@ void *PairMBX::extract(const char *str, int &dim) void PairMBX::accumulate_f(bool include_ext) { -#ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f()\n", me); -#endif fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); @@ -580,20 +484,9 @@ void PairMBX::accumulate_f(bool include_ext) mbx_virial[3] += mbx_vir[1]; mbx_virial[4] += mbx_vir[2]; mbx_virial[5] += mbx_vir[5]; - -#ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], - mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], - virial[4], virial[5]); -#endif } fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); - -#ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f()\n", me); -#endif } /* ---------------------------------------------------------------------- @@ -602,9 +495,6 @@ void PairMBX::accumulate_f(bool include_ext) void PairMBX::accumulate_f_all(bool include_ext) { -#ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_all()\n", me); -#endif fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); @@ -675,20 +565,9 @@ void PairMBX::accumulate_f_all(bool include_ext) mbx_virial[3] += mbx_vir[1]; mbx_virial[4] += mbx_vir[2]; mbx_virial[5] += mbx_vir[5]; - -#ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], - mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], - virial[4], virial[5]); -#endif } fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); - -#ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_all()\n", me); -#endif } /* ---------------------------------------------------------------------- @@ -697,9 +576,6 @@ void PairMBX::accumulate_f_all(bool include_ext) void PairMBX::accumulate_f_local(bool include_ext) { -#ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_local()\n", me); -#endif fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); @@ -772,20 +648,9 @@ void PairMBX::accumulate_f_local(bool include_ext) mbx_virial[3] += mbx_vir[1]; mbx_virial[4] += mbx_vir[2]; mbx_virial[5] += mbx_vir[5]; - -#ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], - mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], - virial[4], virial[5]); -#endif } fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); - -#ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_local()\n", me); -#endif } /* ---------------------------------------------------------------------- @@ -796,10 +661,6 @@ void PairMBX::accumulate_f_full(bool include_ext) { fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_FULL); -#ifdef _DEBUG - printf("[MBX] (%i) Inside pair accumulate_f_full()\n", me); -#endif - // master rank retrieves forces double **f_full = fix_mbx->f_full; @@ -875,13 +736,6 @@ void PairMBX::accumulate_f_full(bool include_ext) mbx_virial[3] += mbx_vir[1]; mbx_virial[4] += mbx_vir[2]; mbx_virial[5] += mbx_vir[5]; - -#ifdef _DEBUG_VIRIAL - printf("virial(MBX)= %f %f %f %f %f %f %f %f %f\n", mbx_vir[0], mbx_vir[1], mbx_vir[2], - mbx_vir[3], mbx_vir[4], mbx_vir[5], mbx_vir[6], mbx_vir[7], mbx_vir[8]); - printf("virial(LMP)= %f %f %f %f %f %f\n", virial[0], virial[1], virial[2], virial[3], - virial[4], virial[5]); -#endif } } // if(me == 0) @@ -904,125 +758,4 @@ void PairMBX::accumulate_f_full(bool include_ext) } fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_FULL); - -#ifdef _DEBUG - printf("[MBX] (%i) Leaving pair accumulate_f_full()\n", me); -#endif -} - -/* ---------------------------------------------------------------------- - Helper functions for monomers - - This helper function could be merged with FixMBX::get_num_atoms_per_monomer() - -- argument inc_e is only needed by PairMBX instance -------------------------------------------------------------------------- */ -/* -int PairMBX::get_num_atoms_per_monomer(char *name, bool &inc_e) { - int na; - inc_e = false; - - if (strcmp("h2o", name) == 0) - na = 3; - else if (strcmp("li+", name) == 0) - na = 1; - else if (strcmp("na+", name) == 0) - na = 1; - else if (strcmp("k+", name) == 0) - na = 1; - else if (strcmp("rb+", name) == 0) - na = 1; - else if (strcmp("cs+", name) == 0) - na = 1; - else if (strcmp("dp1", name) == 0) { - na = 1; - inc_e = true; - } else if (strcmp("f-", name) == 0) - na = 1; - else if (strcmp("cl-", name) == 0) - na = 1; - else if (strcmp("br-", name) == 0) - na = 1; - else if (strcmp("i-", name) == 0) - na = 1; - else if (strcmp("co2", name) == 0) - na = 3; - else if (strcmp("ch4", name) == 0) - na = 5; - else if (strcmp("he", name) == 0) - na = 1; - else - error->one(FLERR, "Unsupported molecule type in MBX"); - -#ifdef _DEBUG - int _na = fix_mbx->get_num_atoms_per_monomer(name); - if (na != _na) error->one(FLERR, "Atom count mismatch in get_include_monomer()"); -#endif - - return na; -} -*/ -/* ---------------------------------------------------------------------- - This helper function could be merged with FixMBX::get_include_monomer() - -- arguments inc_m and inc_e are only needed by PairMBX instance -------------------------------------------------------------------------- */ -/* -int PairMBX::get_include_monomer(char *name, int anchor, bool &inc_m, bool &inc_e) { - int na; - inc_m = true; - inc_e = false; - - if (strcmp("h2o", name) == 0) { - na = 3; - const int ii1 = atom->map(anchor + 1); - const int ii2 = atom->map(anchor + 2); - if ((ii1 < 0) || (ii2 < 0)) inc_m = false; - } else if (strcmp("li+", name) == 0) - na = 1; - else if (strcmp("na+", name) == 0) - na = 1; - else if (strcmp("k+", name) == 0) - na = 1; - else if (strcmp("rb+", name) == 0) - na = 1; - else if (strcmp("cs+", name) == 0) - na = 1; - else if (strcmp("dp1", name) == 0) { - na = 1; -#ifndef _DEBUG_EFIELD - inc_m = false; - inc_e = true; -#endif - } else if (strcmp("f-", name) == 0) - na = 1; - else if (strcmp("cl-", name) == 0) - na = 1; - else if (strcmp("br-", name) == 0) - na = 1; - else if (strcmp("i-", name) == 0) - na = 1; - else if (strcmp("he", name) == 0) - na = 1; - else if (strcmp("co2", name) == 0) { - na = 3; - const int ii1 = atom->map(anchor + 1); - const int ii2 = atom->map(anchor + 2); - if ((ii1 < 0) || (ii2 < 0)) inc_m = false; - } else if (strcmp("ch4", name) == 0) { - na = 5; - const int ii1 = atom->map(anchor + 1); - const int ii2 = atom->map(anchor + 2); - const int ii3 = atom->map(anchor + 3); - const int ii4 = atom->map(anchor + 4); - if ((ii1 < 0) || (ii2 < 0) || (ii3 < 0) || (ii4 < 0)) inc_m = false; - } - - // check if na matches output from get_num_atoms_per_monomer() -#ifdef _DEBUG - bool _dummy = false; - int _na = get_num_atoms_per_monomer(name, _dummy); - if (na != _na) error->one(FLERR, "Atom count mismatch in get_include_monomer()"); -#endif - - return na; } -*/ From c768bb1f13f7097968aab75c9b43097b7bed547c Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 13 Aug 2025 23:26:38 -0700 Subject: [PATCH 015/113] Add eperm and eind terms printing --- examples/PACKAGES/mbx/256h2o/lammps.in | 4 +- .../mbx/mof_ff_lammps+1_h2o_mbx/lammps.in | 8 ++-- src/MBX/pair_mbx.cpp | 43 ++++++++++--------- 3 files changed, 31 insertions(+), 24 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o/lammps.in b/examples/PACKAGES/mbx/256h2o/lammps.in index 586381d5e1f..4354e386f34 100644 --- a/examples/PACKAGES/mbx/256h2o/lammps.in +++ b/examples/PACKAGES/mbx/256h2o/lammps.in @@ -38,6 +38,8 @@ variable edisp equal c_mbx[5] variable ebuck equal c_mbx[6] variable eele equal c_mbx[7] variable etot equal c_mbx[8] +variable eperm equal c_mbx[9] +variable eind equal c_mbx[10] fix 1 all npt temp ${T} ${T} $(1000.0*dt) iso ${P} ${P} $(4000.0*dt) @@ -52,7 +54,7 @@ thermo ${thermo_freq} thermo_modify flush yes fix thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eele etot" +# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eele) $(v_etot) $(v_eperm) $(v_eind)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eele etot eperm eind" dump 1 all custom ${dump_freq} dump.lammpstrj id mol type q x y z dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in index 979eda9cea5..943c7410619 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in @@ -237,6 +237,8 @@ variable edisp equal c_mbx[5] variable ebuck equal c_mbx[6] variable eele equal c_mbx[7] variable etot equal c_mbx[8] +variable eperm equal c_mbx[9] +variable eind equal c_mbx[10] #thermo_style custom step time temp cella cellb cellc vol pe ke etotal thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal @@ -244,10 +246,10 @@ thermo 1 thermo_modify flush yes #fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o -fix mynvt all nvt temp ${temp} ${temp} $(100.0*dt) -fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json +fix mynvt all nvt temp ${temp} ${temp} $(100.0*dt) +fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json #fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) +#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) #fix 5 water gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2o tfac_insert ${tfac} group water shake wshake #fix nve all nve diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index cfc7b3e8f25..eb28c1ef29b 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -247,26 +247,29 @@ void PairMBX::compute(int eflag, int vflag) pvector[5] = mbx_buck; pvector[6] = mbx_ele; pvector[7] = mbx_total_energy; - - // for debugging - - pvector[8] = mbx_e2b_local; - pvector[9] = mbx_e2b_ghost; - pvector[10] = mbx_e3b_local; - pvector[11] = mbx_e3b_ghost; - pvector[12] = mbx_e4b_local; - pvector[13] = mbx_e4b_ghost; - pvector[14] = mbx_disp_real; - pvector[15] = mbx_disp_pme; - - // for comparison with MBX - - pvector[16] = mbx_virial[0]; - pvector[17] = mbx_virial[1]; - pvector[18] = mbx_virial[2]; - pvector[19] = mbx_virial[3]; - pvector[20] = mbx_virial[4]; - pvector[21] = mbx_virial[5]; + pvector[8] = ptr_mbx_local->GetPermanentElectrostaticEnergy(); + pvector[9] = ptr_mbx_local->GetInducedElectrostaticEnergy(); + + + // // for debugging + + // pvector[8] = mbx_e2b_local; + // pvector[9] = mbx_e2b_ghost; + // pvector[10] = mbx_e3b_local; + // pvector[11] = mbx_e3b_ghost; + // pvector[12] = mbx_e4b_local; + // pvector[13] = mbx_e4b_ghost; + // pvector[14] = mbx_disp_real; + // pvector[15] = mbx_disp_pme; + + // // for comparison with MBX + + // pvector[16] = mbx_virial[0]; + // pvector[17] = mbx_virial[1]; + // pvector[18] = mbx_virial[2]; + // pvector[19] = mbx_virial[3]; + // pvector[20] = mbx_virial[4]; + // pvector[21] = mbx_virial[5]; } } From 901453c9a9e08740c24710342fe2658dbf979e89 Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Thu, 14 Aug 2025 11:18:06 -0700 Subject: [PATCH 016/113] Changed ordering of mbx_thermo_print --- examples/PACKAGES/mbx/256h2o/lammps.in | 10 +++++----- src/MBX/pair_mbx.cpp | 8 ++++---- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o/lammps.in b/examples/PACKAGES/mbx/256h2o/lammps.in index 4354e386f34..5ff3eaf32ff 100644 --- a/examples/PACKAGES/mbx/256h2o/lammps.in +++ b/examples/PACKAGES/mbx/256h2o/lammps.in @@ -36,10 +36,10 @@ variable e3bpip equal c_mbx[3] variable e4bpip equal c_mbx[4] variable edisp equal c_mbx[5] variable ebuck equal c_mbx[6] -variable eele equal c_mbx[7] -variable etot equal c_mbx[8] -variable eperm equal c_mbx[9] -variable eind equal c_mbx[10] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] fix 1 all npt temp ${T} ${T} $(1000.0*dt) iso ${P} ${P} $(4000.0*dt) @@ -54,7 +54,7 @@ thermo ${thermo_freq} thermo_modify flush yes fix thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eele) $(v_etot) $(v_eperm) $(v_eind)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eele etot eperm eind" +# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" dump 1 all custom ${dump_freq} dump.lammpstrj id mol type q x y z dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index eb28c1ef29b..5e7fddcd2e7 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -245,10 +245,10 @@ void PairMBX::compute(int eflag, int vflag) pvector[3] = mbx_e4b; pvector[4] = mbx_disp; pvector[5] = mbx_buck; - pvector[6] = mbx_ele; - pvector[7] = mbx_total_energy; - pvector[8] = ptr_mbx_local->GetPermanentElectrostaticEnergy(); - pvector[9] = ptr_mbx_local->GetInducedElectrostaticEnergy(); + pvector[6] = ptr_mbx_local->GetPermanentElectrostaticEnergy(); + pvector[7] = ptr_mbx_local->GetInducedElectrostaticEnergy(); + pvector[8] = mbx_ele; + pvector[9] = mbx_total_energy; // // for debugging From 52bb5e91f4cfceec4ac6a0ac4515902733959807 Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Thu, 14 Aug 2025 14:08:29 -0700 Subject: [PATCH 017/113] Added readme to MBX package --- src/MBX/README | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100644 src/MBX/README diff --git a/src/MBX/README b/src/MBX/README new file mode 100644 index 00000000000..3ed6ee32666 --- /dev/null +++ b/src/MBX/README @@ -0,0 +1,22 @@ +This package implements the "fix mbx" and "pair_style mbx" commands +for LAMMPS, which are used to perform molecular dynamics simulations +using MB-pol and MB-nrg data-driven many-body potential energy functions. + +The package uses the "MBX" library, whose source code is available +at https://github.com/paesanilab/MBX. The files in the MBX package +folder implement an interface between LAMMPS and MBX, which is written +and maintained by the Paesani Lab (https://github.com/paesanilab). +The corresponding author is Francesco Paesani (fpaesani@ucsd.edu). + +MBX can be added to LAMMPS by using ` cmake -D PKG_MBX=yes ...` as +part of the build process. LAMMPS with then automatically download +and compile the MBX library. Do note that the compilation of MBX can +take a long time and can be quite memory intensive. If MBX is already +detected on your system using PKG_CONFIG, then LAMMPS will use that +version of MBX instead of downloading and compiling it. + +Examples for MBX are located in `examples/PACKAGES/mbx`. +These examples include scripts for running simulations +with MB-pol and other MB-nrg potentials. + +For questions, please use the MBX Google group https://groups.google.com/g/mbx-users From d82d70f34ca37dea92b24899446261c6f5cf02dd Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 14 Aug 2025 14:57:58 -0700 Subject: [PATCH 018/113] Added links to run.sh --- examples/PACKAGES/mbx/256h2o/run.sh | 0 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh | 0 2 files changed, 0 insertions(+), 0 deletions(-) mode change 100644 => 120000 examples/PACKAGES/mbx/256h2o/run.sh mode change 100644 => 120000 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh diff --git a/examples/PACKAGES/mbx/256h2o/run.sh b/examples/PACKAGES/mbx/256h2o/run.sh deleted file mode 100644 index 74f7c8c42dc..00000000000 --- a/examples/PACKAGES/mbx/256h2o/run.sh +++ /dev/null @@ -1 +0,0 @@ -../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/256h2o/run.sh b/examples/PACKAGES/mbx/256h2o/run.sh new file mode 120000 index 00000000000..74f7c8c42dc --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/run.sh @@ -0,0 +1 @@ +../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh deleted file mode 100644 index 74f7c8c42dc..00000000000 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh +++ /dev/null @@ -1 +0,0 @@ -../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh new file mode 120000 index 00000000000..74f7c8c42dc --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh @@ -0,0 +1 @@ +../run.sh \ No newline at end of file From 54ca86e149f6a6cedbf63e1228d2d0aeffdb4a40 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sat, 16 Aug 2025 15:11:38 -0700 Subject: [PATCH 019/113] Removed a whitespace --- src/MBX/pair_mbx.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 5e7fddcd2e7..fcd1ffcec63 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -250,7 +250,7 @@ void PairMBX::compute(int eflag, int vflag) pvector[8] = mbx_ele; pvector[9] = mbx_total_energy; - + // // for debugging // pvector[8] = mbx_e2b_local; From 2b19e082559038f6f59db99e6fa5681f1fceb547 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sat, 16 Aug 2025 22:10:47 -0700 Subject: [PATCH 020/113] Applied make check-errordocs fixes --- src/MBX/fix_mbx.cpp | 4 ++-- src/MBX/fix_mbx.h | 4 ++-- src/MBX/pair_mbx.cpp | 4 ++-- src/MBX/pair_mbx.h | 23 ++--------------------- 4 files changed, 8 insertions(+), 27 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index de74701e5fc..255fb36c2f1 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 109024003b4..27c7712e8cb 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index fcd1ffcec63..c5b8a203a26 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index c5900065d32..9fc262498df 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -77,22 +77,3 @@ class PairMBX : public Pair { #endif #endif - - /* ERROR/WARNING messages: - - E: Illegal ... command - - Self-explanatory. Check the input script syntax and compare to the - documentation for the command. You can use -echo screen as a - command-line option when running LAMMPS to see the offending line. - - E: Incorrect args for pair coefficients - - Self-explanatory. Check the input script or data file. - - E: Pair cutoff < Respa interior cutoff - - One or more pairwise cutoffs are too short to use with the specified - rRESPA cutoffs. - - */ From 836196f1a0a7a64a67b8a23c9788c877172c8de9 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 17 Aug 2025 13:11:47 -0700 Subject: [PATCH 021/113] Rename input files --- examples/PACKAGES/mbx/256h2o/in.mbx_256h2o | 60 +++++++++++++++++ examples/PACKAGES/mbx/256h2o/lammps.in | 67 ------------------- examples/PACKAGES/mbx/256h2o/run.sh | 1 - .../{lammps.in => in.mbx_mof_1h2o} | 12 +--- .../mbx/mof_ff_lammps+1_h2o_mbx/run.sh | 1 - examples/PACKAGES/mbx/run.sh | 26 ------- 6 files changed, 63 insertions(+), 104 deletions(-) create mode 100644 examples/PACKAGES/mbx/256h2o/in.mbx_256h2o delete mode 100644 examples/PACKAGES/mbx/256h2o/lammps.in delete mode 120000 examples/PACKAGES/mbx/256h2o/run.sh rename examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/{lammps.in => in.mbx_mof_1h2o} (96%) delete mode 120000 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh delete mode 100644 examples/PACKAGES/mbx/run.sh diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o new file mode 100644 index 00000000000..2e8c0393841 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o @@ -0,0 +1,60 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 0.0 0.0 + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + + +fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 +fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o/lammps.in b/examples/PACKAGES/mbx/256h2o/lammps.in deleted file mode 100644 index 5ff3eaf32ff..00000000000 --- a/examples/PACKAGES/mbx/256h2o/lammps.in +++ /dev/null @@ -1,67 +0,0 @@ -variable T equal 298 -variable dt equal 0.5 -variable P equal 1.0 -variable nsteps equal 100 -variable thermo_freq equal 1 -variable dump_freq equal 1 - -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 0.0 0.0 - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep ${dt} - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - - -fix 1 all npt temp ${T} ${T} $(1000.0*dt) iso ${P} ${P} $(4000.0*dt) -fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json - -velocity all create ${T} 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo ${thermo_freq} -thermo_modify flush yes - -fix thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -# fix verbose_mbx_thermo_print all print ${thermo_freq} "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom ${dump_freq} dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run ${nsteps} upto - -write_data final.data nocoeff -write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o/run.sh b/examples/PACKAGES/mbx/256h2o/run.sh deleted file mode 120000 index 74f7c8c42dc..00000000000 --- a/examples/PACKAGES/mbx/256h2o/run.sh +++ /dev/null @@ -1 +0,0 @@ -../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o similarity index 96% rename from examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in rename to examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index 943c7410619..3c109cc472c 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/lammps.in +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -1,10 +1,4 @@ # Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme -# Variable defiition -variable mu index -5.0 #chemical potential of reservoir for gcmc (in kcal/mol for real units) -variable disp index 0.1 # max MC translation distance for random molecular move -variable temp index 298.15 # simulation temperature -variable dt equal 0.2 -variable tfac equal 5.0/3.0 processors * * * map xyz @@ -227,7 +221,7 @@ pair_coeff 1*11 1*11 coul/exclude neighbor 2.0 bin neigh_modify every 1 delay 1 check yes -timestep ${dt} +timestep 0.2 compute mbx all pair mbx variable e1bpip equal c_mbx[1] variable e2bpip equal c_mbx[2] @@ -246,11 +240,11 @@ thermo 1 thermo_modify flush yes #fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o -fix mynvt all nvt temp ${temp} ${temp} $(100.0*dt) +fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json #fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) #fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 5 water gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2o tfac_insert ${tfac} group water shake wshake +#fix 5 water gcmc 100 100 0 0 54341 298.15 -5.0 0.1 mol h2o tfac_insert 5.0/3.0 group water shake wshake #fix nve all nve #fix nvt all nvt temp 300.0 300.0 1.0 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh deleted file mode 120000 index 74f7c8c42dc..00000000000 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/run.sh +++ /dev/null @@ -1 +0,0 @@ -../run.sh \ No newline at end of file diff --git a/examples/PACKAGES/mbx/run.sh b/examples/PACKAGES/mbx/run.sh deleted file mode 100644 index 6b5d7174253..00000000000 --- a/examples/PACKAGES/mbx/run.sh +++ /dev/null @@ -1,26 +0,0 @@ -#!/bin/bash - -LAMMPS_HOME=$HOME/software/LAMMPS-stable - -MPI_PROC=1 # number of mpi processes -OMP_NUM_THREADS=1 # number of openmp threads per mpi process - -# optional command line arguments to override the default mpi and openmp settings -if [ $# -eq 2 ]; then - MPI_PROC=$1 - OMP_NUM_THREADS=$2 -fi - -echo "Running MBX+LAMMPS using MPI=$MPI_PROC and OMP=$OMP_NUM_THREADS" - -export OMP_NUM_THREADS -mpirun -np "${MPI_PROC}" "$LAMMPS_HOME"/build/lmp -in lammps.in - -if [ -s log.lammps ] && grep -q "Total wall time" log.lammps; then - date | tee -a performance.txt - echo "<$(hostname -s)>" | tee -a performance.txt - grep 'ns/day' log.lammps | tee -a performance.txt - grep '% CPU use' log.lammps | tee -a performance.txt - grep 'Total wall time' log.lammps | tee -a performance.txt - echo "-----------------------------" | tee -a performance.txt -fi From 6a5575962b7dd5b2ce5d6f94288ab4d439096cf3 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 17 Aug 2025 13:16:36 -0700 Subject: [PATCH 022/113] Remove unused make install script --- src/MBX/Install.sh | 36 ------------------------------------ 1 file changed, 36 deletions(-) delete mode 100755 src/MBX/Install.sh diff --git a/src/MBX/Install.sh b/src/MBX/Install.sh deleted file mode 100755 index f7095737a8f..00000000000 --- a/src/MBX/Install.sh +++ /dev/null @@ -1,36 +0,0 @@ -#Install / unInstall package files in LAMMPS -#mode = 0 / 1 / 2 for uninstall / install / update - -mode = $1 - -#enforce using portable C locale - LC_ALL = C export LC_ALL - -#$1 = file, $2 = file it depends on - action() -{ - file = $1 dependency = $2 - - if (test $mode = 0) then #uninstall rm - - f../ - $file echo " uninstalling src/$file" - - elif (test - n "$dependency" && test !-e../ $dependency) then echo - " ERROR: src/$file missing dependency src/$dependency" exit 1 - - elif (!cmp - s $file../ $file) then #file is different or - missing if (test $mode = 1) then echo " installing src/$file" else echo - " updating src/$file" fi cp $file../ - else echo " src/$file is unchanged" fi -} - -#list of files and necessary *.h dependencies - -action pair_mbx.h action pair_mbx.cpp pair_mbx - .h - - action fix_mbx.h action fix_mbx.cpp fix_mbx - .h - - if (test mode != 0) then cp Makefile.mpi_mbx../ - MAKE / fi From 779ed64935ea8b554f1ff557e345f079f0357ad9 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 25 Aug 2025 16:18:31 -0700 Subject: [PATCH 023/113] Added MBX cmake preset --- cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + 2 files changed, 2 insertions(+) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 9c76e892fe8..33dc5479f31 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -49,6 +49,7 @@ set(ALL_PACKAGES MACHDYN MANIFOLD MANYBODY + MBX MC MDI MEAM diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index ba9474840af..8295cf4c974 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -51,6 +51,7 @@ set(ALL_PACKAGES MACHDYN MANIFOLD MANYBODY + MBX MC MDI MEAM From 73d2844dbfc8c528d17e2bfb4a801b50fb7ef368 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 25 Aug 2025 16:19:29 -0700 Subject: [PATCH 024/113] Add MBX to gitignore Is this still useful in a cmake-only build process? --- src/.gitignore | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 56406ae4738..7897a061799 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -224,6 +224,10 @@ /inthash.h /fix_plumed.cpp /fix_plumed.h +/fix_mbx.cpp +/fix_mbx.h +/pair_mbx.cpp +/pair_mbx.h /dump_molfile.cpp /dump_molfile.h /molfile_interface.cpp From ee3be89e94e5a82f7abbfea0d942caa545ffe857 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 25 Aug 2025 17:55:04 -0700 Subject: [PATCH 025/113] Added MBX log files --- .../mbx/256h2o/log.20Aug25.256h2o.g++.1 | 319 +++++++++++ .../log.20Aug25.mof.g++.1 | 538 ++++++++++++++++++ 2 files changed, 857 insertions(+) create mode 100644 examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 diff --git a/examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 new file mode 100644 index 00000000000..4d7fd23ec48 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 @@ -0,0 +1,319 @@ +LAMMPS (22 Jul 2025 - Development - 901453c9a9) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + reading velocities ... + 768 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 512 bonds + reading angles ... + 256 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.024 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 0.0 0.0 + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + + +fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 +fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) +WARNING: Angles are defined but no angle style is set (src/force.cpp:202) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 + 1 0.5 305.62977 -1731.7842 698.75562 -2430.5398 -1604.5002 1.0085626 19.655165 19.655165 19.655165 7593.2912 3138.8379 -41.775139 351.11127 1149.3914 + 2 1 307.94828 -1731.9039 704.05639 -2435.9603 -1540.7285 1.0085626 19.655165 19.655165 19.655165 7593.2917 3740.8128 267.38876 1170.8154 1726.339 + 3 1.5 304.02378 -1731.5147 695.08387 -2426.5986 -1475.0425 1.0085624 19.655166 19.655166 19.655166 7593.2928 4211.487 588.21423 2148.2314 2315.9776 + 4 2 296.3398 -1730.8363 677.51614 -2408.3524 -1422.9523 1.0085622 19.655168 19.655168 19.655168 7593.2947 4416.0674 811.33489 3113.2929 2780.2317 + 5 2.5 289.33292 -1730.2083 661.49644 -2391.7047 -1404.3418 1.0085618 19.65517 19.65517 19.65517 7593.2976 4201.258 805.22737 3821.3587 2942.6147 + 6 3 287.0428 -1730.0043 656.26058 -2386.2649 -1433.7989 1.0085613 19.655173 19.655173 19.655173 7593.3015 3487.5716 489.3409 4047.3976 2674.77 + 7 3.5 290.73119 -1730.3843 664.6933 -2395.0776 -1511.774 1.0085606 19.655178 19.655178 19.655178 7593.3063 2343.9941 -107.69746 3685.9313 1974.076 + 8 4 297.97423 -1731.1082 681.25292 -2412.3612 -1622.0422 1.0085599 19.655182 19.655182 19.655182 7593.3118 993.35598 -842.91784 2804.1965 984.87822 + 9 4.5 304.14494 -1731.7165 695.3609 -2427.0774 -1737.8652 1.0085591 19.655187 19.655187 19.655187 7593.3177 -267.10169 -1515.2753 1615.8072 -55.523267 + 10 5 305.26002 -1731.8818 697.91028 -2429.7921 -1833.3177 1.0085584 19.655192 19.655192 19.655192 7593.3235 -1189.0954 -1953.3078 394.47793 -915.9751 + 11 5.5 300.12367 -1731.5775 686.16713 -2417.7446 -1892.8469 1.0085576 19.655197 19.655197 19.655197 7593.329 -1667.8067 -2081.1276 -619.89483 -1456.2764 + 12 6 290.63656 -1730.9982 664.47694 -2395.4751 -1914.6218 1.008557 19.655202 19.655202 19.655202 7593.334 -1757.1247 -1930.2368 -1287.045 -1658.1355 + 13 6.5 280.64064 -1730.3794 641.62345 -2372.0029 -1907.5679 1.0085564 19.655205 19.655205 19.655205 7593.3385 -1608.6551 -1604.9813 -1586.4395 -1600.0253 + 14 7 274.32978 -1729.9159 627.19506 -2357.111 -1884.857 1.0085558 19.655209 19.655209 19.655209 7593.3424 -1381.9485 -1230.8256 -1584.6129 -1399.129 + 15 7.5 274.75047 -1729.8294 628.15687 -2357.9863 -1856.8501 1.0085554 19.655212 19.655212 19.655212 7593.3458 -1172.959 -903.58816 -1364.4705 -1147.0059 + 16 8 282.29442 -1730.2951 645.40446 -2375.6996 -1825.3457 1.008555 19.655214 19.655214 19.655214 7593.3488 -977.44206 -643.85668 -953.63857 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2242.5476 -1112.0634 2056.6629 1062.3824 + 83 41.5 304.79332 -1729.3255 696.84326 -2426.1688 -1707.9571 1.0083112 19.656799 19.656799 19.656799 7595.185 1185.4614 -1388.1754 781.44798 192.9113 + 84 42 296.75933 -1728.68 678.47532 -2407.1553 -1790.2466 1.0083043 19.656843 19.656843 19.656843 7595.2364 264.077 -1335.8251 -595.68735 -555.81181 + 85 42.5 288.65811 -1728.0533 659.95365 -2388.007 -1863.1908 1.0082975 19.656887 19.656887 19.656887 7595.2876 -514.22146 -1136.6369 -2009.1061 -1219.9881 + 86 43 284.10859 -1727.6058 649.55216 -2377.158 -1931.41 1.0082908 19.656931 19.656931 19.656931 7595.3384 -1162.5049 -989.33089 -3367.8115 -1839.8824 + 87 43.5 285.32742 -1727.5616 652.33874 -2379.9003 -1994.6843 1.0082841 19.656974 19.656974 19.656974 7595.3886 -1678.9845 -1013.4484 -4542.0277 -2411.4869 + 88 44 291.83208 -1727.9784 667.21023 -2395.1887 -2044.1947 1.0082776 19.657017 19.657017 19.657017 7595.4379 -2017.8685 -1184.8644 -5361.27 -2854.6676 + 89 44.5 300.22295 -1728.6092 686.39412 -2415.0033 -2063.7104 1.0082712 19.657058 19.657058 19.657058 7595.4862 -2085.0056 -1347.267 -5643.1296 -3025.1341 + 90 45 305.78705 -1729.0503 699.11521 -2428.1655 -2036.8115 1.0082649 19.657099 19.657099 19.657099 7595.5335 -1776.5244 -1305.5257 -5252.8601 -2778.3034 + 91 45.5 305.08632 -1728.9929 697.51316 -2426.5061 -1956.5685 1.0082588 19.657139 19.657139 19.657139 7595.5798 -1052.6896 -943.27363 -4167.291 -2054.4181 + 92 46 297.95467 -1728.4015 681.20819 -2409.6097 -1832.1569 1.0082527 19.657178 19.657178 19.657178 7595.6254 -3.9560276 -296.03234 -2509.9217 -936.63668 + 93 46.5 287.70504 -1727.5573 657.77466 -2385.3319 -1688.3097 1.0082467 19.657218 19.657218 19.657218 7595.6707 1140.6845 455.99614 -533.78064 354.30002 + 94 47 279.30807 -1726.9069 638.57682 -2365.4837 -1557.1173 1.0082407 19.657257 19.657257 19.657257 7595.7162 2081.044 1070.342 1446.8124 1532.7328 + 95 47.5 276.56396 -1726.7596 632.30302 -2359.0626 -1466.046 1.0082346 19.657296 19.657296 19.657296 7595.7621 2558.9456 1357.3371 3144.2535 2353.5121 + 96 48 280.13349 -1727.0709 640.46397 -2367.5348 -1428.6853 1.0082284 19.657337 19.657337 19.657337 7595.8089 2454.7459 1265.912 4360.044 2693.5673 + 97 48.5 287.69887 -1727.5398 657.76056 -2385.3003 -1442.8169 1.008222 19.657378 19.657378 19.657378 7595.8566 1814.9979 896.87905 4998.7724 2570.2164 + 98 49 295.70324 -1727.9207 676.0608 -2403.9815 -1495.186 1.0082156 19.65742 19.65742 19.65742 7595.9052 807.32553 444.24375 5051.1341 2100.9011 + 99 49.5 300.96205 -1728.1427 688.0839 -2416.2266 -1568.3508 1.008209 19.657462 19.657462 19.657462 7595.9545 -355.48215 103.46669 4579.3214 1442.4353 + 100 50 301.42236 -1728.1291 689.1363 -2417.2654 -1646.4219 1.0082024 19.657505 19.657505 19.657505 7596.0043 -1475.8313 -9.9646791 3698.4833 737.56245 +Loop time of 76.0164 on 1 procs for 100 steps with 768 atoms + +Performance: 0.057 ns/day, 422.313 hours/ns, 1.316 timesteps/s, 1.010 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.48 | 75.48 | 75.48 | 0.0 | 99.29 +Bond | 2.292e-05 | 2.292e-05 | 2.292e-05 | 0.0 | 0.00 +Neigh | 0.054894 | 0.054894 | 0.054894 | 0.0 | 0.07 +Comm | 0.0067984 | 0.0067984 | 0.0067984 | 0.0 | 0.01 +Output | 0.16912 | 0.16912 | 0.16912 | 0.0 | 0.22 +Modify | 0.30432 | 0.30432 | 0.30432 | 0.0 | 0.40 +Other | | 0.001096 | | | 0.00 + +Nlocal: 768 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6629 ave 6629 max 6629 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 215859 ave 215859 max 215859 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 215859 +Ave neighs/atom = 281.06641 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) +WARNING: Angles are defined but no angle style is set (src/force.cpp:202) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) +WARNING: Angles are defined but no angle style is set (src/force.cpp:202) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) + +[MBX] Total MBX fix/pair time= 76.867953 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.20297 0.20297 0.20297 11 0.26% +[MBX] UPDATE_XYZ : 0.023321 0.023321 0.023321 101 0.03% +[MBX] ACCUMULATE_F : 0.051971 0.051971 0.051971 505 0.07% +[MBX] E1B : 0.22904 0.22904 0.22904 101 0.30% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 4.2398 4.2398 4.2398 101 5.52% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 32.744 32.744 32.744 101 42.60% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.18502 0.18502 0.18502 101 0.24% +[MBX] DISP : 3.6057 3.6057 3.6057 101 4.69% +[MBX] DISP_PME : 1.3705 1.3705 1.3705 101 1.78% +[MBX] BUCK : 3.1897 3.1897 3.1897 202 4.15% +[MBX] ELE : 30.614 30.614 30.614 101 39.83% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.075807 0.075807 0.075807 11 0.10% +[MBX] UPDATE_XYZ_LOCAL : 0.02831 0.02831 0.02831 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.023802 0.023802 0.023802 404 0.03% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 2.5882 2.5882 2.5882 101 3.37% +[MBX] ELE_PERMDIP_PME : 0.95291 0.95291 0.95291 101 1.24% +[MBX] ELE_DIPFIELD_REAL : 9.2521 9.2521 9.2521 1144 12.04% +[MBX] ELE_DIPFIELD_PME : 10.852 10.852 10.852 1144 14.12% +[MBX] ELE_GRAD_REAL : 2.5206 2.5206 2.5206 101 3.28% +[MBX] ELE_GRAD_PME : 3.2254 3.2254 3.2254 101 4.20% +[MBX] ELE_GRAD_FIN : 0.040137 0.040137 0.040137 101 0.05% +[MBX] ELE_PME_SETUP : 9.496e-05 9.496e-05 9.496e-05 1346 0.00% +[MBX] ELE_PME_C : 1.9035 1.9035 1.9035 202 2.48% +[MBX] ELE_PME_D : 11.937 11.937 11.937 1245 15.53% +[MBX] ELE_PME_E : 1.1603 1.1603 1.1603 101 1.51% +[MBX] DISP_PME_SETUP : 0.11129 0.11129 0.11129 101 0.14% +[MBX] DISP_PME_E : 1.2093 1.2093 1.2093 101 1.57% +[MBX] ELE_COMM_REVFOR : 0.013084 0.013084 0.013084 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00022027 0.00022027 0.00022027 11 0.00% +[MBX] ELE_COMM_REV : 0.00060701 0.00060701 0.00060701 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.000997 0.000997 0.000997 11 0.00% +[MBX] ELE_COMM_FOR : 0.0083953 0.0083953 0.0083953 1234 0.01% +Total wall time: 0:01:16 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 new file mode 100644 index 00000000000..85e4307f890 --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 @@ -0,0 +1,538 @@ +LAMMPS (22 Jul 2025 - Development - 73d2844dbf-modified) + using 8 OpenMP thread(s) per MPI task +# Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme + +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 891 atoms + scanning bonds ... + 6 = max bonds/atom + scanning angles ... + 15 = max angles/atom + scanning dihedrals ... + 20 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1058 bonds + reading angles ... + 1937 angles + reading dihedrals ... + 3072 dihedrals + reading impropers ... + 480 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 6 = max # of 1-2 neighbors + 13 = max # of 1-3 neighbors + 25 = max # of 1-4 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.026 seconds + +group mof type 1 2 3 4 5 6 7 8 9 10 11 +888 atoms in group mof +group h2o type 12 13 +3 atoms in group h2o +#molecule h2o H2Otip4p.txt +## Bonded styles ## +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +## MOF ## +bond_coeff 1 215.077009 1.79813919 # Cr1 oc +bond_coeff 2 171.3605365 1.91925239 # Cr1 o +bond_coeff 3 30.0025985 1.70066041 # Cr2 oc +bond_coeff 4 113.3849035 1.80031867 # Cr2 o +bond_coeff 5 79.013065 2.25449382 # Cr2 Cl +bond_coeff 6 345.9 1.49100000 # c ca +bond_coeff 7 637.5 1.21800000 # c o +bond_coeff 8 461.1 1.39800000 # ca ca +bond_coeff 9 345.8 1.08600000 # ca ha +bond_coeff 10 450.2 1.40600000 # ca cp +bond_coeff 11 351.4 1.48500000 # cp cp +bond_coeff 12 321.0 1.51600000 # c3 ca +bond_coeff 13 330.6 1.09700000 # c3 hc +angle_coeff 1 57.4090405 129.511222 # Cr1-oc-Cr1 +angle_coeff 2 54.896879 115.919290 # Cr1-oc-Cr2 +angle_coeff 3 10.4928115 115.127987 # Cr1-o-c +angle_coeff 4 22.587082 94.926514 # oc-Cr1-o +angle_coeff 5 10.1522065 157.100593 # o-Cr1-o +angle_coeff 6 8.591407 133.558820 # Cr2-o-c +angle_coeff 7 27.362034 88.698347 # oc-Cr2-o +angle_coeff 8 16.499101 183.006723 # oc-Cr2-Cl +angle_coeff 9 15.7281545 182.046844 # o-Cr2-o +angle_coeff 10 18.6572345 96.972033 # o-Cr2-Cl +angle_coeff 11 64.3 120.300000 # c-ca-ca +angle_coeff 12 68.7 122.600000 # ca-c-o +angle_coeff 13 66.6 120.000000 # ca-ca-ca +angle_coeff 14 48.2 119.900000 # ca-ca-ha +angle_coeff 15 66.3 120.700000 # ca-ca-cp +angle_coeff 16 66.7 118.400000 # ca-cp-ca +angle_coeff 17 64.0 121.100000 # ca-cp-cp +angle_coeff 18 48.0 119.900000 # cp-ca-ha +angle_coeff 19 72.4 90.0000000 # cp-cp-cp +angle_coeff 20 63.5 120.800000 # c3-ca-ca +angle_coeff 21 63.6 112.200000 # ca-c3-ca +angle_coeff 22 46.8 110.500000 # ca-c3-hc +angle_coeff 23 77.9 130.200000 # o-c-o +dihedral_coeff 1 5.0040 -1 2 # Cr1-o-c-ca +dihedral_coeff 2 3.2376 1 2 # Cr1-o-c-o +dihedral_coeff 3 0.6374 1 2 # oc-Cr1-o-c +dihedral_coeff 4 4.6518 -1 2 # Cr2-o-c-ca +dihedral_coeff 5 2.6899 1 2 # Cr2-o-c-o +dihedral_coeff 6 2.1991 1 2 # oc-Cr2-o-c +dihedral_coeff 7 2.1450 -1 2 # Cl-Cr2-o-c +dihedral_coeff 8 0.0000 -1 2 # Cr1-oc-Cr1-o +dihedral_coeff 9 0.0000 -1 2 # Cr1-oc-Cr2-o +dihedral_coeff 10 0.0000 1 2 # Cr1-oc-Cr2-Cl +dihedral_coeff 11 0.0000 -1 2 # o-Cr1-o-c +dihedral_coeff 12 0.0000 -1 2 # o-Cr1-oc-Cr2 +dihedral_coeff 13 0.0000 -1 2 # o-Cr2-o-c +dihedral_coeff 14 3.6250 -1 2 # c-ca-ca-ca +dihedral_coeff 15 3.6250 -1 2 # c-ca-ca-ha +dihedral_coeff 16 3.6250 -1 2 # ca-ca-ca-cp +dihedral_coeff 17 3.6250 -1 2 # ca-ca-ca-ha +dihedral_coeff 18 3.6250 -1 2 # ca-ca-ca-ca +dihedral_coeff 19 3.6250 -1 2 # ca-ca-cp-ca +dihedral_coeff 20 3.6250 -1 2 # ca-ca-cp-cp +dihedral_coeff 21 1.0000 -1 2 # ca-cp-cp-cp +dihedral_coeff 22 1.0000 -1 2 # ca-cp-cp-ca +dihedral_coeff 23 1.0000 -1 2 # cp-cp-cp-cp +dihedral_coeff 24 3.6250 -1 2 # ha-ca-cp-cp +dihedral_coeff 25 3.6250 -1 2 # c3-ca-ca-cp +dihedral_coeff 26 3.6250 -1 2 # c3-ca-ca-ca +dihedral_coeff 27 0.0000 1 2 # ca-c3-ca-ca +dihedral_coeff 28 0.0000 1 2 # hc-c3-ca-ca +dihedral_coeff 29 3.6250 -1 2 # c3-ca-ca-c3 +dihedral_coeff 30 3.6250 -1 2 # cp-ca-ca-ha +dihedral_coeff 31 3.6250 -1 2 # ha-ca-ca-ha +dihedral_coeff 32 3.6250 -1 2 # ha-ca-cp-ca +dihedral_coeff 33 3.6250 -1 2 # c3-ca-ca-ha +dihedral_coeff 34 1.0000 -1 2 # o-c-ca-ca +improper_coeff 1 1.1000 -1 2 # c-ca-o-o +improper_coeff 2 1.1000 -1 2 # ca-c-ca-ca +improper_coeff 3 1.1000 -1 2 # ca-ca-ca-ha +improper_coeff 4 1.1000 -1 2 # ca-ca-cp-ha +improper_coeff 5 1.1000 -1 2 # cp-ca-ca-cp +improper_coeff 6 1.1000 -1 2 # cp-ca-cp-cp +improper_coeff 7 1.1000 -1 2 # ca-c3-ca-ca + +## H2O ## +#set type 3 charge -1.1128 +#set type 4 charge 0.5564 +bond_coeff 14 0.0 0.0 +angle_coeff 24 0.0 0.0 + +## LJ ## +#pair_style lj/cut/coul/long 20.0 +pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 # +pair_modify tail yes + + +## MOF pair coefficients ## +pair_coeff 3 3 lj/cut 0.086000 3.399670 +pair_coeff 3 4 lj/cut 0.086000 3.399670 +pair_coeff 3 5 lj/cut 0.086000 3.399670 +pair_coeff 3 6 lj/cut 0.096997 3.399670 +pair_coeff 3 11 lj/cut 0.035917 2.999656 +pair_coeff 3 10 lj/cut 0.036745 3.024601 +pair_coeff 3 7 lj/cut 0.134387 3.179618 +pair_coeff 3 8 lj/cut 0.134387 3.179618 +pair_coeff 3 9 lj/cut 0.139721 3.458023 +pair_coeff 4 4 lj/cut 0.086000 3.399670 +pair_coeff 4 5 lj/cut 0.086000 3.399670 +pair_coeff 4 6 lj/cut 0.096997 3.399670 +pair_coeff 4 11 lj/cut 0.035917 2.999656 +pair_coeff 4 10 lj/cut 0.036745 3.024601 +pair_coeff 4 7 lj/cut 0.134387 3.179618 +pair_coeff 4 8 lj/cut 0.134387 3.179618 +pair_coeff 4 9 lj/cut 0.139721 3.458023 +pair_coeff 5 5 lj/cut 0.086000 3.399670 +pair_coeff 5 6 lj/cut 0.096997 3.399670 +pair_coeff 5 11 lj/cut 0.035917 2.999656 +pair_coeff 5 10 lj/cut 0.036745 3.024601 +pair_coeff 5 7 lj/cut 0.134387 3.179618 +pair_coeff 5 8 lj/cut 0.134387 3.179618 +pair_coeff 5 9 lj/cut 0.139721 3.458023 +pair_coeff 6 6 lj/cut 0.109400 3.399670 +pair_coeff 6 11 lj/cut 0.040509 2.999656 +pair_coeff 6 10 lj/cut 0.041444 3.024601 +pair_coeff 6 7 lj/cut 0.151572 3.179618 +pair_coeff 6 8 lj/cut 0.151572 3.179618 +pair_coeff 6 9 lj/cut 0.157587 3.458023 +pair_coeff 11 11 lj/cut 0.015000 2.599642 +pair_coeff 10 11 lj/cut 0.015346 2.624588 +pair_coeff 10 10 lj/cut 0.015700 2.649533 +pair_coeff 7 11 lj/cut 0.056125 2.779604 +pair_coeff 7 10 lj/cut 0.057420 2.804549 +pair_coeff 7 7 lj/cut 0.210000 2.959566 +pair_coeff 7 8 lj/cut 0.210000 2.959566 +pair_coeff 7 9 lj/cut 0.218335 3.237971 +pair_coeff 8 11 lj/cut 0.056125 2.779604 +pair_coeff 8 10 lj/cut 0.057420 2.804549 +pair_coeff 8 8 lj/cut 0.210000 2.959566 +pair_coeff 8 9 lj/cut 0.218335 3.237971 +pair_coeff 9 11 lj/cut 0.058352 3.058010 +pair_coeff 9 10 lj/cut 0.059698 3.082955 +pair_coeff 9 9 lj/cut 0.227000 3.516377 +pair_coeff 1 3 lj/cut 0.035917 3.046428 +pair_coeff 1 4 lj/cut 0.035917 3.046428 +pair_coeff 1 5 lj/cut 0.035917 3.046428 +pair_coeff 1 6 lj/cut 0.040509 3.046428 +pair_coeff 1 11 lj/cut 0.015000 2.646415 +pair_coeff 1 10 lj/cut 0.015346 2.671360 +pair_coeff 1 7 lj/cut 0.056125 2.826376 +pair_coeff 1 8 lj/cut 0.056125 2.826376 +pair_coeff 1 9 lj/cut 0.058352 3.104782 +pair_coeff 1 1 lj/cut 0.015000 2.693187 +pair_coeff 1 2 lj/cut 0.015000 2.693187 +pair_coeff 2 3 lj/cut 0.035917 3.046428 +pair_coeff 2 4 lj/cut 0.035917 3.046428 +pair_coeff 2 5 lj/cut 0.035917 3.046428 +pair_coeff 2 6 lj/cut 0.040509 3.046428 +pair_coeff 2 11 lj/cut 0.015000 2.646415 +pair_coeff 2 10 lj/cut 0.015346 2.671360 +pair_coeff 2 7 lj/cut 0.056125 2.826376 +pair_coeff 2 8 lj/cut 0.056125 2.826376 +pair_coeff 2 9 lj/cut 0.058352 3.104782 +pair_coeff 2 2 lj/cut 0.015000 2.693187 + + +## TIP4P H2O ## +#pair_coeff 12 12 lj/cut/tip4p/long 0.1852 3.1589 +#pair_coeff 12 13 lj/cut/tip4p/long 0.0 0.0 +#pair_coeff 13 13 lj/cut/tip4p/long 0.0 0.0 + +## Mixed ## +pair_coeff 1 12 buck 168233.0 0.22 1470.0 +pair_coeff 1 13 lj/cut 0.000000 0.000000 +pair_coeff 2 12 lj/cut 0.052705 2.926043 +pair_coeff 2 13 lj/cut 0.000000 0.000000 +pair_coeff 3 12 lj/cut 0.126199 3.279285 +pair_coeff 3 13 lj/cut 0.000000 0.000000 +pair_coeff 4 12 lj/cut 0.126199 3.279285 +pair_coeff 4 13 lj/cut 0.000000 0.000000 +pair_coeff 5 12 lj/cut 0.126199 3.279285 +pair_coeff 5 13 lj/cut 0.000000 0.000000 +pair_coeff 6 12 lj/cut 0.142337 3.279285 +pair_coeff 6 13 lj/cut 0.000000 0.000000 +pair_coeff 7 12 lj/cut 0.197205 3.059233 +pair_coeff 7 13 buck 11292.0 0.296 597.0 +pair_coeff 8 12 lj/cut 0.197205 3.059233 +pair_coeff 8 13 lj/cut 0.000000 0.000000 +pair_coeff 9 12 lj/cut 0.205032 3.337639 +pair_coeff 9 13 lj/cut 0.000000 0.000000 +pair_coeff 10 12 lj/cut 0.053921 2.904216 +pair_coeff 10 13 lj/cut 0.000000 0.000000 +pair_coeff 11 12 lj/cut 0.052705 2.879271 +pair_coeff 11 13 lj/cut 0.000000 0.000000 + +#MBX-water +pair_coeff * * mbx 0.0 0.0 + +#coul exclude +pair_coeff 1*11 1*11 coul/exclude + +## Non-bonded k-space ## +#kspace_style ewald 0.000001 +#kspace_style pppm/tip4p 1.0e-5 +#special_bonds amber + + +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes + +timestep 0.2 +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eele equal c_mbx[7] +variable etot equal c_mbx[8] +variable eperm equal c_mbx[9] +variable eind equal c_mbx[10] + +#thermo_style custom step time temp cella cellb cellc vol pe ke etotal +thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal +thermo 1 +thermo_modify flush yes + +#fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o +fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) +fix mynvt all nvt temp 298.15 298.15 20 +fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json +#fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) +#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) +#fix 5 water gcmc 100 100 0 0 54341 298.15 -5.0 0.1 mol h2o tfac_insert 5.0/3.0 group water shake wshake + +#fix nve all nve +#fix nvt all nvt temp 300.0 300.0 1.0 +#fix 3 all npt temp 298.15 298.15 $(10.0*dt) iso 1.0 1.0 $(100.0*dt) + +velocity all create 298.15 428879 rot yes dist gaussian +#velocity all zero linear +#velocity all zero angular + +dump 1 all custom 10 traj.lammpstrj id type x y z fx fy fz vx vy vz +dump_modify 1 sort id + +restart 5 restart.inter.1 restart.inter.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 1 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 11 7 5 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard + (2) pair lj/cut, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/exclude, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) pair buck, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 35.44 | 35.44 | 35.44 Mbytes + Step Time Temp E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot PotEng TotEng + 0 0 298.15 -8176.5335 11692.335 3515.8017 333.85691 4108.0644 1369.7935 5.4245589 5817.1394 0 -23.891377 0.45689944 0 0 0 -2.3771963e-06 0 -7923.955 -1.1954777 9332.9411 10123.909 + 1 0.2 298.02821 -8176.4176 11692.427 3516.0089 333.6563 4108.171 1369.9997 5.4284001 5817.2554 0 -23.891377 0.47083048 0 0 0 -2.3321914e-06 0 -7923.993 -1.1939972 9333.2643 10123.91 + 2 0.4 297.6882 -8176.4177 11692.557 3516.1397 334.75222 4107.5951 1370.2305 5.4515857 5818.0294 0 -23.891377 0.47916766 0 0 0 -2.2804861e-06 0 -7924.0977 -1.1919493 9334.1692 10123.912 + 3 0.6 297.15736 -8176.526 11692.725 3516.1993 337.07175 4106.3355 1370.4862 5.4941617 5819.3876 0 -23.891377 0.48297311 0 0 0 -2.2224303e-06 0 -7924.2667 -1.1893529 9335.5869 10123.922 + 4 0.8 296.48947 -8176.741 11692.927 3516.1858 340.47087 4104.3899 1370.7671 5.556231 5821.1842 0 -23.891377 0.48375375 0 0 0 -2.1583996e-06 0 -7924.4962 -1.1862088 9337.37 10123.933 + 5 1 295.76174 -8177.0515 11693.158 3516.1062 344.74255 4101.7548 1371.0745 5.6379497 5823.2098 0 -23.891377 0.48332938 0 0 0 -2.0887926e-06 0 -7924.7819 -1.1825651 9339.316 10123.948 + 6 1.2 295.07036 -8177.4469 11693.414 3515.9666 349.62842 4098.4257 1371.41 5.7395228 5825.2036 0 -23.891377 0.48367237 0 0 0 -2.0140266e-06 0 -7925.1189 -1.178426 9341.1702 10123.969 + 7 1.4 294.52509 -8177.9244 11693.689 3515.7647 354.83332 4094.3975 1371.7756 5.8611975 5826.8676 0 -23.891377 0.48672978 0 0 0 -1.9345317e-06 0 -7925.5013 -1.1738191 9342.6323 10123.984 + 8 1.6 294.24292 -8178.4583 11693.979 3515.5207 360.04204 4089.6649 1372.1738 6.0032559 5827.884 0 -23.891377 0.49423877 0 0 0 -1.8507432e-06 0 -7925.9232 -1.1687669 9343.4047 10124.008 + 9 1.8 294.34132 -8179.0432 11694.278 3515.2346 364.93727 4084.2226 1372.6075 6.1660071 5827.9334 0 -23.891377 0.5075514 0 0 0 -1.7630931e-06 0 -7926.3783 -1.1632904 9343.168 10124.032 + 10 2 294.93126 -8179.6664 11694.58 3514.9136 369.21798 4078.0657 1373.0799 6.3497779 5826.7134 0 -23.891377 0.52748295 0 0 0 -1.6720023e-06 0 -7926.86 -1.1574094 9341.6269 10124.056 + 11 2.2 296.11047 -8180.3124 11694.88 3514.5679 372.61712 4071.1905 1373.5944 6.5549028 5823.9569 0 -23.891377 0.55419718 0 0 0 -1.5778743e-06 0 -7927.3622 -1.1511414 9338.5248 10124.083 + 12 2.4 297.95735 -8180.9724 11695.174 3514.2013 374.91776 4063.5946 1374.1548 6.7817146 5819.4488 0 -23.891377 0.58714035 0 0 0 -1.481092e-06 0 -7927.8785 -1.1445029 9333.6502 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1422.9725 40.604049 5384.97 0 -23.891377 0.29161678 0 0 0 -1.5461338e-06 0 -7929.8911 -0.67951165 8902.1991 10067.275 + 72 14.4 446.12527 -8182.3371 11699.87 3517.5325 472.37194 3429.9799 1420.7335 40.966907 5364.0522 0 -23.891377 0.24528387 0 0 0 -1.6956067e-06 0 -7929.2792 -0.67286914 8881.5847 10065.12 + 73 14.6 453.37268 -8182.1589 11700.002 3517.8435 454.10845 3428.4836 1418.3885 41.317211 5342.2977 0 -23.891377 0.20567237 0 0 0 -1.8485325e-06 0 -7928.6178 -0.66641186 8860.1412 10062.903 + 74 14.8 460.77952 -8181.9389 11700.11 3518.1709 435.33707 3427.1033 1415.9482 41.65605 5320.0447 0 -23.891377 0.17566873 0 0 0 -2.0025247e-06 0 -7927.9068 -0.66013636 8838.2156 10060.627 + 75 15 468.19391 -8181.6728 11700.192 3518.5193 416.44019 3425.8423 1413.4238 41.984579 5297.6908 0 -23.891377 0.15728722 0 0 0 -2.1552549e-06 0 -7927.147 -0.65403628 8816.2101 10058.292 + 76 15.2 475.44747 -8181.3639 11700.25 3518.8862 397.84212 3424.7069 1410.8262 42.30401 5275.6792 0 -23.891377 0.15154166 0 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10042.98 + 82 16.4 505.79421 -8178.6249 11700.188 3521.563 317.227 3421.1918 1394.3283 44.102931 5176.8501 0 -23.891377 0.32189482 0 0 0 -3.0483143e-06 0 -7920.645 -0.61530641 8698.4131 10040.245 + 83 16.6 507.26073 -8178.0565 11700.131 3522.0742 312.45924 3421.2895 1391.5279 44.395977 5169.6726 0 -23.891377 0.36139256 0 0 0 -3.1399729e-06 0 -7919.5845 -0.61017723 8691.7467 10037.469 + 84 16.8 507.44724 -8177.4663 11700.067 3522.6002 310.7975 3421.6195 1388.7403 44.69084 5165.8481 0 -23.891377 0.39643949 0 0 0 -3.2214812e-06 0 -7918.5018 -0.6051068 8688.4483 10034.666 + 85 17 506.33419 -8176.8586 11699.997 3523.1388 312.28328 3422.1922 1385.9752 44.988925 5165.4396 0 -23.891377 0.42480197 0 0 0 -3.2926231e-06 0 -7917.4003 -0.60008221 8688.5784 10031.843 + 86 17.2 503.94038 -8176.2352 11699.925 3523.6903 316.85963 3423.0151 1383.2417 45.291618 5168.408 0 -23.891377 0.44488793 0 0 0 -3.353172e-06 0 -7916.2834 -0.59509145 8692.0983 10029.012 + 87 17.4 500.3225 -8175.5894 11699.852 3524.2628 324.3726 3424.0923 1380.5485 45.600284 5174.6136 0 -23.891377 0.45585176 0 0 0 -3.4028863e-06 0 -7915.1544 -0.59012352 8698.8764 10026.192 + 88 17.6 495.57305 -8174.9302 11699.779 3524.8491 334.57681 3425.4239 1377.9037 45.91625 5183.8207 0 -23.891377 0.45764791 0 0 0 -3.4415205e-06 0 -7914.0165 -0.5851686 8708.6698 10023.386 + 89 17.8 489.81683 -8174.2532 11699.708 3525.4548 347.14484 3427.0061 1375.315 46.240806 5195.7067 0 -23.891377 0.45103193 0 0 0 -3.4688477e-06 0 -7912.8726 -0.58021812 8721.1615 10020.607 + 90 18 483.20611 -8173.5618 11699.64 3526.0779 361.68015 3428.8301 1372.7895 46.575189 5209.875 0 -23.891377 0.43751006 0 0 0 -3.4846939e-06 0 -7911.7257 -0.57526492 8735.9529 10017.86 + 91 18.2 475.9147 -8172.8592 11699.576 3526.7165 377.73271 3430.8828 1370.3337 46.920575 5225.8698 0 -23.891377 0.41924021 0 0 0 -3.4889785e-06 0 -7910.579 -0.57030329 8752.5863 10015.15 + 92 18.4 468.13131 -8172.1393 11699.517 3527.3782 394.81679 3433.1461 1367.9535 47.278074 5243.1945 0 -23.891377 0.39888917 0 0 0 -3.4817598e-06 0 -7909.4354 -0.56532912 8770.5726 10012.488 + 93 18.6 460.05231 -8171.4047 11699.466 3528.0617 412.42996 3435.5972 1365.6542 47.648721 5261.3301 0 -23.891377 0.37945256 0 0 0 -3.4632803e-06 0 -7908.2984 -0.56044707 8789.3918 10009.874 + 94 18.8 451.87448 -8170.6396 11699.424 3528.7846 430.07249 3438.2091 1363.4402 48.033463 5279.7553 0 -23.891377 0.36404651 0 0 0 -3.4340063e-06 0 -7907.1715 -0.55544343 8808.5399 10007.327 + 95 19 443.78788 -8169.8569 11699.393 3529.5364 447.26615 3440.9503 1361.3154 48.433158 5297.965 0 -23.891377 0.35568157 0 0 0 -3.3946624e-06 0 -7906.0585 -0.55042498 8827.5014 10004.836 + 96 19.2 435.96918 -8169.0547 11699.376 3530.3214 463.57168 3443.7856 1359.2829 48.848564 5315.4887 0 -23.891377 0.35703194 0 0 0 -3.3462593e-06 0 -7904.9637 -0.54539501 8845.8101 10002.402 + 97 19.4 428.57591 -8168.238 11699.375 3531.1375 478.6041 3446.6766 1357.345 49.280335 5331.9061 0 -23.891377 0.37021497 0 0 0 -3.290097e-06 0 -7903.8917 -0.54035885 8863.0436 10000.022 + 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.2277111e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 + 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607944e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 + 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911164e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 +Loop time of 8.42614 on 8 procs for 100 steps with 891 atoms + +Performance: 0.205 ns/day, 117.030 hours/ns, 11.868 timesteps/s, 10.574 katom-step/s +773.1% CPU use with 1 MPI tasks x 8 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.8927 | 7.8927 | 7.8927 | 0.0 | 93.67 +Bond | 0.034549 | 0.034549 | 0.034549 | 0.0 | 0.41 +Neigh | 0.10674 | 0.10674 | 0.10674 | 0.0 | 1.27 +Comm | 0.0043152 | 0.0043152 | 0.0043152 | 0.0 | 0.05 +Output | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.57 +Modify | 0.25431 | 0.25431 | 0.25431 | 0.0 | 3.02 +Other | | 0.001536 | | | 0.02 + +Nlocal: 891 ave 891 max 891 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4189 ave 4189 max 4189 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 79296 ave 79296 max 79296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 79296 +Ave neighs/atom = 88.996633 +Ave special neighs/atom = 12.989899 +Neighbor list builds = 20 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule +write_restart restart.inter +System init for write_restart ... +Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule + +[MBX] Total MBX fix/pair time= 8.568994 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.021827 0.021827 0.021827 21 0.25% +[MBX] UPDATE_XYZ : 0.024573 0.024573 0.024573 101 0.29% +[MBX] ACCUMULATE_F : 0.059532 0.059532 0.059532 505 0.69% +[MBX] E1B : 0.006103 0.006103 0.006103 101 0.07% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 0.0057126 0.0057126 0.0057126 101 0.07% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 0.004907 0.004907 0.004907 101 0.06% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.0025553 0.0025553 0.0025553 101 0.03% +[MBX] DISP : 0.012266 0.012266 0.012266 101 0.14% +[MBX] DISP_PME : 1.3558 1.3558 1.3558 101 15.82% +[MBX] BUCK : 0.011514 0.011514 0.011514 202 0.13% +[MBX] ELE : 6.367 6.367 6.367 101 74.30% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.21189 0.21189 0.21189 21 2.47% +[MBX] UPDATE_XYZ_LOCAL : 0.0047635 0.0047635 0.0047635 101 0.06% +[MBX] ACCUMULATE_F_LOCAL : 0.017641 0.017641 0.017641 404 0.21% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 0.12426 0.12426 0.12426 101 1.45% +[MBX] ELE_PERMDIP_PME : 0.66642 0.66642 0.66642 101 7.78% +[MBX] ELE_DIPFIELD_REAL : 0.30537 0.30537 0.30537 627 3.56% +[MBX] ELE_DIPFIELD_PME : 2.7652 2.7652 2.7652 627 32.27% +[MBX] ELE_GRAD_REAL : 0.13089 0.13089 0.13089 101 1.53% +[MBX] ELE_GRAD_PME : 1.7183 1.7183 1.7183 101 20.05% +[MBX] ELE_GRAD_FIN : 0.0036618 0.0036618 0.0036618 101 0.04% +[MBX] ELE_PME_SETUP : 3.2324e-05 3.2324e-05 3.2324e-05 829 0.00% +[MBX] ELE_PME_C : 1.2077 1.2077 1.2077 202 14.09% +[MBX] ELE_PME_D : 3.3434 3.3434 3.3434 728 39.02% +[MBX] ELE_PME_E : 0.59367 0.59367 0.59367 101 6.93% +[MBX] DISP_PME_SETUP : 0.36497 0.36497 0.36497 101 4.26% +[MBX] DISP_PME_E : 0.96137 0.96137 0.96137 101 11.22% +[MBX] ELE_COMM_REVFOR : 0.010747 0.010747 0.010747 829 0.13% +[MBX] ELE_COMM_REVSET : 2.4477e-05 2.4477e-05 2.4477e-05 21 0.00% +[MBX] ELE_COMM_REV : 0.00018764 0.00018764 0.00018764 707 0.00% +[MBX] ELE_COMM_FORSET : 4.7313e-05 4.7313e-05 4.7313e-05 21 0.00% +[MBX] ELE_COMM_FOR : 0.00017438 0.00017438 0.00017438 707 0.00% +Total wall time: 0:00:08 From 27ccce25c0e70eed5d63f9bcb2856a750c493492 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 25 Aug 2025 18:15:02 -0700 Subject: [PATCH 026/113] Updated example --- .../mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 2 +- .../log.20Aug25.mof.g++.1 | 300 +++++++++--------- 2 files changed, 151 insertions(+), 151 deletions(-) diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index 3c109cc472c..b16ca96435b 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -254,7 +254,7 @@ velocity all create 298.15 428879 rot yes dist gaussian #velocity all zero linear #velocity all zero angular -dump 1 all custom 10 traj.lammpstrj id type x y z fx fy fz vx vy vz +dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz dump_modify 1 sort id restart 5 restart.inter.1 restart.inter.2 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 index 85e4307f890..c4ef2fabc90 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 @@ -1,5 +1,5 @@ LAMMPS (22 Jul 2025 - Development - 73d2844dbf-modified) - using 8 OpenMP thread(s) per MPI task + using 1 OpenMP thread(s) per MPI task # Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme processors * * * map xyz @@ -42,7 +42,7 @@ Finding 1-2 1-3 1-4 neighbors ... 25 = max # of 1-4 neighbors 24 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.026 seconds + read_data CPU = 0.033 seconds group mof type 1 2 3 4 5 6 7 8 9 10 11 888 atoms in group mof @@ -293,7 +293,7 @@ velocity all create 298.15 428879 rot yes dist gaussian #velocity all zero linear #velocity all zero angular -dump 1 all custom 10 traj.lammpstrj id type x y z fx fy fz vx vy vz +dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz dump_modify 1 sort id restart 5 restart.inter.1 restart.inter.2 @@ -349,124 +349,124 @@ Neighbor list info ... bin: none WARNING: Inconsistent image flags For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 35.44 | 35.44 | 35.44 Mbytes +Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes Step Time Temp E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot PotEng TotEng - 0 0 298.15 -8176.5335 11692.335 3515.8017 333.85691 4108.0644 1369.7935 5.4245589 5817.1394 0 -23.891377 0.45689944 0 0 0 -2.3771963e-06 0 -7923.955 -1.1954777 9332.9411 10123.909 - 1 0.2 298.02821 -8176.4176 11692.427 3516.0089 333.6563 4108.171 1369.9997 5.4284001 5817.2554 0 -23.891377 0.47083048 0 0 0 -2.3321914e-06 0 -7923.993 -1.1939972 9333.2643 10123.91 - 2 0.4 297.6882 -8176.4177 11692.557 3516.1397 334.75222 4107.5951 1370.2305 5.4515857 5818.0294 0 -23.891377 0.47916766 0 0 0 -2.2804861e-06 0 -7924.0977 -1.1919493 9334.1692 10123.912 - 3 0.6 297.15736 -8176.526 11692.725 3516.1993 337.07175 4106.3355 1370.4862 5.4941617 5819.3876 0 -23.891377 0.48297311 0 0 0 -2.2224303e-06 0 -7924.2667 -1.1893529 9335.5869 10123.922 - 4 0.8 296.48947 -8176.741 11692.927 3516.1858 340.47087 4104.3899 1370.7671 5.556231 5821.1842 0 -23.891377 0.48375375 0 0 0 -2.1583996e-06 0 -7924.4962 -1.1862088 9337.37 10123.933 - 5 1 295.76174 -8177.0515 11693.158 3516.1062 344.74255 4101.7548 1371.0745 5.6379497 5823.2098 0 -23.891377 0.48332938 0 0 0 -2.0887926e-06 0 -7924.7819 -1.1825651 9339.316 10123.948 - 6 1.2 295.07036 -8177.4469 11693.414 3515.9666 349.62842 4098.4257 1371.41 5.7395228 5825.2036 0 -23.891377 0.48367237 0 0 0 -2.0140266e-06 0 -7925.1189 -1.178426 9341.1702 10123.969 - 7 1.4 294.52509 -8177.9244 11693.689 3515.7647 354.83332 4094.3975 1371.7756 5.8611975 5826.8676 0 -23.891377 0.48672978 0 0 0 -1.9345317e-06 0 -7925.5013 -1.1738191 9342.6323 10123.984 - 8 1.6 294.24292 -8178.4583 11693.979 3515.5207 360.04204 4089.6649 1372.1738 6.0032559 5827.884 0 -23.891377 0.49423877 0 0 0 -1.8507432e-06 0 -7925.9232 -1.1687669 9343.4047 10124.008 - 9 1.8 294.34132 -8179.0432 11694.278 3515.2346 364.93727 4084.2226 1372.6075 6.1660071 5827.9334 0 -23.891377 0.5075514 0 0 0 -1.7630931e-06 0 -7926.3783 -1.1632904 9343.168 10124.032 - 10 2 294.93126 -8179.6664 11694.58 3514.9136 369.21798 4078.0657 1373.0799 6.3497779 5826.7134 0 -23.891377 0.52748295 0 0 0 -1.6720023e-06 0 -7926.86 -1.1574094 9341.6269 10124.056 - 11 2.2 296.11047 -8180.3124 11694.88 3514.5679 372.61712 4071.1905 1373.5944 6.5549028 5823.9569 0 -23.891377 0.55419718 0 0 0 -1.5778743e-06 0 -7927.3622 -1.1511414 9338.5248 10124.083 - 12 2.4 297.95735 -8180.9724 11695.174 3514.2013 374.91776 4063.5946 1374.1548 6.7817146 5819.4488 0 -23.891377 0.58714035 0 0 0 -1.481092e-06 0 -7927.8785 -1.1445029 9333.6502 10124.107 - 13 2.6 300.52562 -8181.6399 11695.456 3513.8161 375.96689 4055.2775 1374.7647 7.0305342 5813.0397 0 -23.891377 0.62503248 0 0 0 -1.3820178e-06 0 -7928.4033 -1.1375093 9326.8558 10124.127 - 14 2.8 303.84026 -8182.3113 11695.723 3513.4119 375.68603 4046.2412 1375.4281 7.3016609 5804.6569 0 -23.891377 0.66592079 0 0 0 -1.2809983e-06 0 -7928.9312 -1.1301761 9318.0688 10124.133 - 15 3 307.89473 -8182.9673 11695.972 3513.0049 374.07811 4036.4902 1376.1487 7.5953628 5794.3123 0 -23.891377 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1420.7335 40.966907 5364.0522 0 -23.891377 0.24528387 0 0 0 -1.6956065e-06 0 -7929.2792 -0.67286914 8881.5847 10065.12 + 73 14.6 453.37268 -8182.1589 11700.002 3517.8435 454.10845 3428.4836 1418.3885 41.317211 5342.2977 0 -23.891377 0.20567237 0 0 0 -1.8485324e-06 0 -7928.6178 -0.66641186 8860.1412 10062.903 + 74 14.8 460.77952 -8181.9389 11700.11 3518.1709 435.33707 3427.1033 1415.9482 41.65605 5320.0447 0 -23.891377 0.17566873 0 0 0 -2.0025246e-06 0 -7927.9068 -0.66013636 8838.2156 10060.627 + 75 15 468.19391 -8181.6728 11700.192 3518.5193 416.44019 3425.8423 1413.4238 41.984579 5297.6908 0 -23.891377 0.15728722 0 0 0 -2.1552548e-06 0 -7927.147 -0.65403628 8816.2101 10058.292 + 76 15.2 475.44747 -8181.3639 11700.25 3518.8862 397.84212 3424.7069 1410.8262 42.30401 5275.6792 0 -23.891377 0.15154166 0 0 0 -2.3045641e-06 0 -7926.3399 -0.64810274 8794.5654 10055.89 + 77 15.4 482.36174 -8181.0148 11700.285 3519.2704 379.99298 3423.7065 1408.1666 42.615607 5254.4817 0 -23.891377 0.15841233 0 0 0 -2.4485687e-06 0 -7925.4873 -0.64232489 8773.7521 10053.42 + 78 15.6 488.75522 -8180.6098 11700.299 3519.6893 363.35063 3422.8528 1405.4564 42.920676 5234.5805 0 -23.891377 0.17690273 0 0 0 -2.5857516e-06 0 -7924.5919 -0.63669029 8754.2698 10050.899 + 79 15.8 494.4507 -8180.1683 11700.294 3520.1256 348.36184 3422.1596 1402.7065 43.220561 5216.4485 0 -23.891377 0.20517314 0 0 0 -2.7149918e-06 0 -7923.6566 -0.63118546 8736.5741 10048.313 + 80 16 499.28269 -8179.6865 11700.272 3520.5855 335.44333 3421.6415 1399.9281 43.516633 5200.5295 0 -23.891377 0.24073267 0 0 0 -2.8354994e-06 0 -7922.6847 -0.6257962 8721.1151 10045.673 + 81 16.2 503.10443 -8179.1715 11700.236 3521.0643 324.96367 3421.3139 1397.1318 43.810288 5187.2197 0 -23.891377 0.28066895 0 0 0 -2.9467319e-06 0 -7921.6796 -0.62050801 8708.284 10042.98 + 82 16.4 505.79421 -8178.6249 11700.188 3521.563 317.227 3421.1918 1394.3283 44.102931 5176.8501 0 -23.891377 0.32189482 0 0 0 -3.0483142e-06 0 -7920.645 -0.61530641 8698.4131 10040.245 + 83 16.6 507.26073 -8178.0565 11700.131 3522.0742 312.45924 3421.2895 1391.5279 44.395977 5169.6726 0 -23.891377 0.36139256 0 0 0 -3.1399728e-06 0 -7919.5845 -0.61017723 8691.7467 10037.469 + 84 16.8 507.44724 -8177.4663 11700.067 3522.6002 310.7975 3421.6195 1388.7403 44.69084 5165.8481 0 -23.891377 0.39643949 0 0 0 -3.2214811e-06 0 -7918.5018 -0.6051068 8688.4483 10034.666 + 85 17 506.33419 -8176.8586 11699.997 3523.1388 312.28328 3422.1922 1385.9752 44.988925 5165.4396 0 -23.891377 0.42480197 0 0 0 -3.292623e-06 0 -7917.4003 -0.60008221 8688.5784 10031.843 + 86 17.2 503.94038 -8176.2352 11699.925 3523.6903 316.85963 3423.0151 1383.2417 45.291618 5168.408 0 -23.891377 0.44488793 0 0 0 -3.3531719e-06 0 -7916.2834 -0.59509145 8692.0983 10029.012 + 87 17.4 500.3225 -8175.5894 11699.852 3524.2628 324.3726 3424.0923 1380.5485 45.600284 5174.6136 0 -23.891377 0.45585176 0 0 0 -3.4028862e-06 0 -7915.1544 -0.59012352 8698.8764 10026.192 + 88 17.6 495.57305 -8174.9302 11699.779 3524.8491 334.57681 3425.4239 1377.9037 45.91625 5183.8207 0 -23.891377 0.45764791 0 0 0 -3.4415204e-06 0 -7914.0165 -0.5851686 8708.6698 10023.386 + 89 17.8 489.81683 -8174.2532 11699.708 3525.4548 347.14484 3427.0061 1375.315 46.240806 5195.7067 0 -23.891377 0.45103193 0 0 0 -3.4688476e-06 0 -7912.8726 -0.58021812 8721.1615 10020.607 + 90 18 483.20611 -8173.5618 11699.64 3526.0779 361.68015 3428.8301 1372.7895 46.575189 5209.875 0 -23.891377 0.43751006 0 0 0 -3.4846938e-06 0 -7911.7257 -0.57526492 8735.9529 10017.86 + 91 18.2 475.9147 -8172.8592 11699.576 3526.7165 377.73271 3430.8828 1370.3337 46.920575 5225.8698 0 -23.891377 0.41924021 0 0 0 -3.4889784e-06 0 -7910.579 -0.57030329 8752.5863 10015.15 + 92 18.4 468.13131 -8172.1393 11699.517 3527.3782 394.81679 3433.1461 1367.9535 47.278074 5243.1945 0 -23.891377 0.39888917 0 0 0 -3.4817597e-06 0 -7909.4354 -0.56532912 8770.5726 10012.488 + 93 18.6 460.05231 -8171.4047 11699.466 3528.0617 412.42996 3435.5972 1365.6542 47.648721 5261.3301 0 -23.891377 0.37945256 0 0 0 -3.4632802e-06 0 -7908.2984 -0.56044707 8789.3918 10009.874 + 94 18.8 451.87448 -8170.6396 11699.424 3528.7846 430.07249 3438.2091 1363.4402 48.033463 5279.7553 0 -23.891377 0.36404651 0 0 0 -3.4340062e-06 0 -7907.1715 -0.55544343 8808.5399 10007.327 + 95 19 443.78788 -8169.8569 11699.393 3529.5364 447.26615 3440.9503 1361.3154 48.433158 5297.965 0 -23.891377 0.35568157 0 0 0 -3.3946623e-06 0 -7906.0585 -0.55042498 8827.5014 10004.836 + 96 19.2 435.96918 -8169.0547 11699.376 3530.3214 463.57168 3443.7856 1359.2829 48.848564 5315.4887 0 -23.891377 0.35703194 0 0 0 -3.3462592e-06 0 -7904.9637 -0.54539501 8845.8101 10002.402 + 97 19.4 428.57591 -8168.238 11699.375 3531.1375 478.6041 3446.6766 1357.345 49.280335 5331.9061 0 -23.891377 0.37021497 0 0 0 -3.2900969e-06 0 -7903.8917 -0.54035885 8863.0436 10000.022 + 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.227711e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 + 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607943e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 + 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911162e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 +Loop time of 30.6075 on 1 procs for 100 steps with 891 atoms + +Performance: 0.056 ns/day, 425.104 hours/ns, 3.267 timesteps/s, 2.911 katom-step/s +98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.8927 | 7.8927 | 7.8927 | 0.0 | 93.67 -Bond | 0.034549 | 0.034549 | 0.034549 | 0.0 | 0.41 -Neigh | 0.10674 | 0.10674 | 0.10674 | 0.0 | 1.27 -Comm | 0.0043152 | 0.0043152 | 0.0043152 | 0.0 | 0.05 -Output | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.57 -Modify | 0.25431 | 0.25431 | 0.25431 | 0.0 | 3.02 -Other | | 0.001536 | | | 0.02 +Pair | 30.091 | 30.091 | 30.091 | 0.0 | 98.31 +Bond | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.11 +Neigh | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.35 +Comm | 0.0049938 | 0.0049938 | 0.0049938 | 0.0 | 0.02 +Output | 0.13829 | 0.13829 | 0.13829 | 0.0 | 0.45 +Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 0.75 +Other | | 0.001765 | | | 0.01 Nlocal: 891 ave 891 max 891 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -488,51 +488,51 @@ write_restart restart.inter System init for write_restart ... Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule -[MBX] Total MBX fix/pair time= 8.568994 seconds +[MBX] Total MBX fix/pair time= 30.976577 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.021827 0.021827 0.021827 21 0.25% -[MBX] UPDATE_XYZ : 0.024573 0.024573 0.024573 101 0.29% -[MBX] ACCUMULATE_F : 0.059532 0.059532 0.059532 505 0.69% -[MBX] E1B : 0.006103 0.006103 0.006103 101 0.07% +[MBX] INIT : 0.020942 0.020942 0.020942 21 0.07% +[MBX] UPDATE_XYZ : 0.027751 0.027751 0.027751 101 0.09% +[MBX] ACCUMULATE_F : 0.061655 0.061655 0.061655 505 0.20% +[MBX] E1B : 0.0059255 0.0059255 0.0059255 101 0.02% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 0.0057126 0.0057126 0.0057126 101 0.07% +[MBX] E2B_GHOST : 0.0031691 0.0031691 0.0031691 101 0.01% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 0.004907 0.004907 0.004907 101 0.06% +[MBX] E3B_GHOST : 0.0029012 0.0029012 0.0029012 101 0.01% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.0025553 0.0025553 0.0025553 101 0.03% -[MBX] DISP : 0.012266 0.012266 0.012266 101 0.14% -[MBX] DISP_PME : 1.3558 1.3558 1.3558 101 15.82% -[MBX] BUCK : 0.011514 0.011514 0.011514 202 0.13% -[MBX] ELE : 6.367 6.367 6.367 101 74.30% +[MBX] E4B_GHOST : 0.002321 0.002321 0.002321 101 0.01% +[MBX] DISP : 0.0087566 0.0087566 0.0087566 101 0.03% +[MBX] DISP_PME : 5.9847 5.9847 5.9847 101 19.32% +[MBX] BUCK : 0.0098347 0.0098347 0.0098347 202 0.03% +[MBX] ELE : 24.159 24.159 24.159 101 77.99% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.21189 0.21189 0.21189 21 2.47% -[MBX] UPDATE_XYZ_LOCAL : 0.0047635 0.0047635 0.0047635 101 0.06% -[MBX] ACCUMULATE_F_LOCAL : 0.017641 0.017641 0.017641 404 0.21% +[MBX] INIT_LOCAL : 0.18341 0.18341 0.18341 21 0.59% +[MBX] UPDATE_XYZ_LOCAL : 0.0053183 0.0053183 0.0053183 101 0.02% +[MBX] ACCUMULATE_F_LOCAL : 0.019717 0.019717 0.019717 404 0.06% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 0.12426 0.12426 0.12426 101 1.45% -[MBX] ELE_PERMDIP_PME : 0.66642 0.66642 0.66642 101 7.78% -[MBX] ELE_DIPFIELD_REAL : 0.30537 0.30537 0.30537 627 3.56% -[MBX] ELE_DIPFIELD_PME : 2.7652 2.7652 2.7652 627 32.27% -[MBX] ELE_GRAD_REAL : 0.13089 0.13089 0.13089 101 1.53% -[MBX] ELE_GRAD_PME : 1.7183 1.7183 1.7183 101 20.05% -[MBX] ELE_GRAD_FIN : 0.0036618 0.0036618 0.0036618 101 0.04% -[MBX] ELE_PME_SETUP : 3.2324e-05 3.2324e-05 3.2324e-05 829 0.00% -[MBX] ELE_PME_C : 1.2077 1.2077 1.2077 202 14.09% -[MBX] ELE_PME_D : 3.3434 3.3434 3.3434 728 39.02% -[MBX] ELE_PME_E : 0.59367 0.59367 0.59367 101 6.93% -[MBX] DISP_PME_SETUP : 0.36497 0.36497 0.36497 101 4.26% -[MBX] DISP_PME_E : 0.96137 0.96137 0.96137 101 11.22% -[MBX] ELE_COMM_REVFOR : 0.010747 0.010747 0.010747 829 0.13% -[MBX] ELE_COMM_REVSET : 2.4477e-05 2.4477e-05 2.4477e-05 21 0.00% -[MBX] ELE_COMM_REV : 0.00018764 0.00018764 0.00018764 707 0.00% -[MBX] ELE_COMM_FORSET : 4.7313e-05 4.7313e-05 4.7313e-05 21 0.00% -[MBX] ELE_COMM_FOR : 0.00017438 0.00017438 0.00017438 707 0.00% -Total wall time: 0:00:08 +[MBX] ELE_PERMDIP_REAL : 0.50171 0.50171 0.50171 101 1.62% +[MBX] ELE_PERMDIP_PME : 2.3227 2.3227 2.3227 101 7.50% +[MBX] ELE_DIPFIELD_REAL : 1.2549 1.2549 1.2549 627 4.05% +[MBX] ELE_DIPFIELD_PME : 11.995 11.995 11.995 627 38.72% +[MBX] ELE_GRAD_REAL : 0.62931 0.62931 0.62931 101 2.03% +[MBX] ELE_GRAD_PME : 6.9029 6.9029 6.9029 101 22.28% +[MBX] ELE_GRAD_FIN : 0.0047783 0.0047783 0.0047783 101 0.02% +[MBX] ELE_PME_SETUP : 3.2424e-05 3.2424e-05 3.2424e-05 829 0.00% +[MBX] ELE_PME_C : 4.5056 4.5056 4.5056 202 14.55% +[MBX] ELE_PME_D : 14.288 14.288 14.288 728 46.12% +[MBX] ELE_PME_E : 2.4202 2.4202 2.4202 101 7.81% +[MBX] DISP_PME_SETUP : 0.21166 0.21166 0.21166 101 0.68% +[MBX] DISP_PME_E : 5.7527 5.7527 5.7527 101 18.57% +[MBX] ELE_COMM_REVFOR : 0.011758 0.011758 0.011758 829 0.04% +[MBX] ELE_COMM_REVSET : 3.5836e-05 3.5836e-05 3.5836e-05 21 0.00% +[MBX] ELE_COMM_REV : 0.00030706 0.00030706 0.00030706 707 0.00% +[MBX] ELE_COMM_FORSET : 4.7972e-05 4.7972e-05 4.7972e-05 21 0.00% +[MBX] ELE_COMM_FOR : 0.00032139 0.00032139 0.00032139 707 0.00% +Total wall time: 0:00:31 From d777595838e41c09f12f1db608fb22c75c96c895 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 27 Aug 2025 19:16:07 -0700 Subject: [PATCH 027/113] Documentation 7 --- doc/src/fix_mbx.rst | 31 ++++++++++++++++++++++++++++--- doc/src/pair_mbx.rst | 5 ++++- 2 files changed, 32 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index 5b78a089679..37a7371f8e3 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -44,7 +44,7 @@ Examples # For a system involving water (atom types O=1, H=2) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * 0.0 0.0 + pair_coeff * * compute mbx all pair mbx fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json @@ -53,14 +53,14 @@ Examples # water (atom types O=3, H=4) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * 0.0 0.0 + pair_coeff * * compute mbx all pair mbx fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json # For a system involving water (atom types 0=12, H=13) in a hybrid simulation processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 - pair_coeff * * mbx 0.0 0.0 + pair_coeff * * mbx pair_coeff 1*11 1*11 coul/exclude compute mbx all pair mbx fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json @@ -71,6 +71,14 @@ See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMP Description """"""""""" +The MBX (Many-Body eXpansion) software is a C++ library that provides access +to many-body energy (MB-nrg) potential energy functions, such as the MB-pol +water model. Developed over the past decade, these potential energy functions +integrate physics-based and machine-learned many-body terms +trained on electronic structure data calculated at the “gold +standard” coupled-cluster level of theory.:ref:`(Gupta) ` + + This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ in order to simulate MB-nrg models such as MB-pol. This fix must be used in conjunction with the :doc:`pair mbx ` command. @@ -93,6 +101,19 @@ to combine the MB-nrg molecules with other pair styles, such as :doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. See ``examples/PACKAGES/mbx`` for a complete hybrid example. + + + + +The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. +If this file is not provided, the fix will attempt to use a default configuration. + +The *print/dipoles* argument enables the printing of dipole moments as part of the fix variable output. +This is useful for performing vibrational spectroscopy calculations such as IR, Raman, and Sum-Frequency Generation (SFG). + +The *print/settings* argument will print the MBX settings to the LAMMPS logfile at the start of the simulation. +This is used for debugging and ensuring that the correct settings are being applied. + Restrictions """""""""""" @@ -123,4 +144,8 @@ Related commands **(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) +.. _Gupta: + +**(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) + .. _mbxwebsite: https://mbxsimulations.com diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index bd1c78f395f..c2c7db24816 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -10,7 +10,7 @@ Syntax pair_style mbx cutoff -* cutoff = real-space cutoff for MBX. 9.0 is usually a safe value. +* cutoff = real-space cutoff for MBX. 9.0 Angstroms is usually a safe value. Examples @@ -72,6 +72,9 @@ to combine the MB-nrg molecules with other pair styles, such as See ``examples/PACKAGES/mbx`` for a complete hybrid example. +Since MBX is a many-body method, it is internally parameterized and does not require explicit +specification of all pairwise interactions. + Restrictions """""""""""" From 67bb7040e788f1b2455cc0772dac849f3b158085 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 27 Aug 2025 21:58:02 -0700 Subject: [PATCH 028/113] Update MBX pair_coeff handling and input files Modified MBX input examples to remove unused pair_coeff parameters. Updated pair_mbx.cpp to accept fewer arguments for pair_coeff. --- examples/PACKAGES/mbx/256h2o/in.mbx_256h2o | 2 +- .../mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 2 +- src/MBX/pair_mbx.cpp | 10 +++++++--- 3 files changed, 9 insertions(+), 5 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o index 2e8c0393841..29c6ff41977 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o @@ -15,7 +15,7 @@ angle_style none dihedral_style none improper_style none -pair_coeff * * 0.0 0.0 +pair_coeff * * neighbor 2.0 bin neigh_modify every 1 delay 10 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index b16ca96435b..e944027f9fa 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -207,7 +207,7 @@ pair_coeff 11 12 lj/cut 0.052705 2.879271 pair_coeff 11 13 lj/cut 0.000000 0.000000 #MBX-water -pair_coeff * * mbx 0.0 0.0 +pair_coeff * * mbx #coul exclude pair_coeff 1*11 1*11 coul/exclude diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index c5b8a203a26..a75e71b00bc 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -51,6 +51,9 @@ PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) respa_enable = 1; restartinfo = 0; no_virial_fdotr_compute = 1; + one_coeff = 1; + // manybody_flag = 1; // TODO: check if manybody_flag is compatible with MBX + mbx_total_energy = 0; @@ -317,15 +320,16 @@ void PairMBX::settings(int narg, char **arg) void PairMBX::coeff(int narg, char **arg) { - if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg < 2 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); - double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + // unused coeff values + // double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + // double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); double cut_one = cut_global; if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); From 31567fdd9c7e98ffd3ae75009dafa44fcc190c37 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Aug 2025 03:15:55 -0400 Subject: [PATCH 029/113] We should still have an Install.sh file in MBX so we get a suitable error. If there is no explicit Install.sh in the package. The default Install.sh file is used and that would still (incorrectly) allow doing `make yes-mbx`. --- src/MBX/Install.sh | 38 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) create mode 100755 src/MBX/Install.sh diff --git a/src/MBX/Install.sh b/src/MBX/Install.sh new file mode 100755 index 00000000000..9751d7e35ec --- /dev/null +++ b/src/MBX/Install.sh @@ -0,0 +1,38 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +action () { + if (test $mode = 0) then + rm -f ../$1 + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1 || test $1 = 2) then + echo "The MBX package does not supports the legacy build system. Please build LAMMPS with CMake instead." + exit 1 + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*mbx[^ \t]* //g' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^[ \t]*include.*mbx.*$/d' ../Makefile.package.settings + fi + +fi From 7ef549668515884f2cd8c2f7ced2e740ec546340 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 3 Sep 2025 16:48:54 -0700 Subject: [PATCH 030/113] Cleaned up pair_coeff flags --- doc/src/pair_mbx.rst | 9 +++++---- src/MBX/pair_mbx.cpp | 1 - 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index c2c7db24816..1ac73aa7afb 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -21,7 +21,7 @@ Examples # For a system involving water (atom types O=1, H=2) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * 0.0 0.0 + pair_coeff * * compute mbx all pair mbx fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json @@ -30,14 +30,14 @@ Examples # water (atom types O=3, H=4) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * 0.0 0.0 + pair_coeff * * compute mbx all pair mbx fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json # For a system involving water (atom types 0=12, H=13) in a hybrid simulation processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 - pair_coeff * * mbx 0.0 0.0 + pair_coeff * * mbx pair_coeff 1*11 1*11 coul/exclude compute mbx all pair mbx fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json @@ -73,7 +73,8 @@ See ``examples/PACKAGES/mbx`` for a complete hybrid example. Since MBX is a many-body method, it is internally parameterized and does not require explicit -specification of all pairwise interactions. +specification of all pairwise interactions. Therefore, `pair_coeff` should always just be set +to `pair_coeff * *` when using MBX. This behavior may be modified in future versions of MBX. Restrictions """""""""""" diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index a75e71b00bc..bb15addb92a 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -52,7 +52,6 @@ PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; no_virial_fdotr_compute = 1; one_coeff = 1; - // manybody_flag = 1; // TODO: check if manybody_flag is compatible with MBX mbx_total_energy = 0; From e8cb1b60d07648b0ce5b94ac28f985938e81299f Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 3 Sep 2025 22:21:28 -0700 Subject: [PATCH 031/113] Documentation 8 --- doc/src/fix_mbx.rst | 32 ++++++++++++++++++++++++-------- doc/src/pair_mbx.rst | 29 +++++++++++++++++++++-------- 2 files changed, 45 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index 37a7371f8e3..fc8ee4218ff 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -75,8 +75,8 @@ The MBX (Many-Body eXpansion) software is a C++ library that provides access to many-body energy (MB-nrg) potential energy functions, such as the MB-pol water model. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms -trained on electronic structure data calculated at the “gold -standard” coupled-cluster level of theory.:ref:`(Gupta) ` +trained on electronic structure data calculated at the "gold +standard" coupled-cluster level of theory. :ref:`(Gupta) ` This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ @@ -87,9 +87,6 @@ The MBX library code development is available at `https://github.com/paesanilab/MBX `_. A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. -If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users `_ - See ``examples/PACKAGES/mbx`` for complete examples of how to use this fix command. @@ -98,11 +95,27 @@ For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as :doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -:doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +:doc:`coul/exclude ` pair_style should usually be applied on the non-MB-nrg molecules. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. + +The *num_mon_types* argument specifies the number of different MB-nrg monomer types in the system. +The *monomer_specification* argument provides the details for each monomer type. +This information is used by MBX to map the LAMMPS atom IDs to the corresponding MBX monomer types. +For each monomer type, the following information must be provided: +* monomer_name = name of the monomer type + (e.g. h2o for water, ch4 for methane) +* monomer_lower_atom_index = lower atom index of the monomer + (e.g. 1 for O in water) +* monomer_upper_atom_index = upper atom index of the monomer + (e.g. 2 for H in water) +* monomer_num_atoms = number of atoms in the monomer + (e.g. 3 for water, 5 for methane) +* atom_ids = list of LAMMPS atom IDs in the monomer, in the + order they appear in the MB-nrg potential. + (e.g. 1 2 2 for water, as it corresponds to O H H) The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. @@ -114,6 +127,9 @@ This is useful for performing vibrational spectroscopy calculations such as IR, The *print/settings* argument will print the MBX settings to the LAMMPS logfile at the start of the simulation. This is used for debugging and ensuring that the correct settings are being applied. +If you have questions not answered by this documentation, please reach +out to us at `https://groups.google.com/g/mbx-users `_ + Restrictions """""""""""" @@ -127,7 +143,7 @@ There can only be one fix mbx command active at a time. Due to the usage of Partridge and Schwenke charges for MB-pol, all electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in -LAMMPS such as using `coul/cut` or `coul/long`. +LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 1ac73aa7afb..517f932e14d 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -34,7 +34,7 @@ Examples compute mbx all pair mbx fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json - # For a system involving water (atom types 0=12, H=13) in a hybrid simulation + # For a system involving water (atom types O=12, H=13) in a hybrid simulation processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx @@ -48,6 +48,13 @@ See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMP Description """"""""""" +The MBX (Many-Body eXpansion) software is a C++ library that provides access +to many-body energy (MB-nrg) potential energy functions, such as the MB-pol +water model. Developed over the past decade, these potential energy functions +integrate physics-based and machine-learned many-body terms +trained on electronic structure data calculated at the “gold +standard” coupled-cluster level of theory. :ref:`(Gupta) ` + This pair_style instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ in order to simulate MB-nrg models such as MB-pol. This pair_style must be used in conjunction with the :doc:`fix mbx ` command. @@ -57,9 +64,6 @@ The MBX library code development is available at `https://github.com/paesanilab/MBX `_. A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. -If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users `_ - See ``examples/PACKAGES/mbx`` for complete examples of how to use this fix command. @@ -68,13 +72,17 @@ For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, such as :doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -:doc:`coul/exclude ` pair_style must be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +:doc:`coul/exclude ` pair_style should usually be applied on the non-MB-nrg molecules. +See ``examples/PACKAGES/mbx`` for a complete hybrid example. Since MBX is a many-body method, it is internally parameterized and does not require explicit specification of all pairwise interactions. Therefore, `pair_coeff` should always just be set -to `pair_coeff * *` when using MBX. This behavior may be modified in future versions of MBX. +to ``pair_coeff * *`` when using MBX. Failure to properly set the pair_coeff results in the +common error ``Incorrect args for pair coefficients``. + +If you have questions not answered by this documentation, please reach +out to us at `https://groups.google.com/g/mbx-users `_ Restrictions """""""""""" @@ -87,7 +95,7 @@ presence of :doc:`fix mbx ` command. Due to the usage of Partridge and Schwenke charges for MB-pol, all electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in -LAMMPS such as using `coul/cut` or `coul/long`. +LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. @@ -104,4 +112,9 @@ Related commands **(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) +.. _Gupta: + +**(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) + .. _mbxwebsite: https://mbxsimulations.com + From 9b8241f3d4a6d9958f77a933d10a6ff670202679 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 3 Sep 2025 23:15:01 -0700 Subject: [PATCH 032/113] Updated MBX log files --- ....256h2o.g++.1 => log.03Sep25.256h2o.g++.1} | 98 +++++++++---------- ...0Aug25.mof.g++.1 => log.03Sep25.mof.g++.1} | 92 ++++++++--------- 2 files changed, 95 insertions(+), 95 deletions(-) rename examples/PACKAGES/mbx/256h2o/{log.20Aug25.256h2o.g++.1 => log.03Sep25.256h2o.g++.1} (89%) rename examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/{log.20Aug25.mof.g++.1 => log.03Sep25.mof.g++.1} (93%) diff --git a/examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 similarity index 89% rename from examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 rename to examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 index 4d7fd23ec48..ec66d72b993 100644 --- a/examples/PACKAGES/mbx/256h2o/log.20Aug25.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (22 Jul 2025 - Development - 901453c9a9) +LAMMPS (22 Jul 2025 - Development - 7ef5496685) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -31,8 +31,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.024 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.011 seconds #read_restart restart.old pair_style mbx 9.0 @@ -43,7 +43,7 @@ angle_style none dihedral_style none improper_style none -pair_coeff * * 0.0 0.0 +pair_coeff * * neighbor 2.0 bin neigh_modify every 1 delay 10 @@ -224,22 +224,22 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 97 48.5 287.69887 -1727.5398 657.76056 -2385.3003 -1442.8169 1.008222 19.657378 19.657378 19.657378 7595.8566 1814.9979 896.87905 4998.7724 2570.2164 98 49 295.70324 -1727.9207 676.0608 -2403.9815 -1495.186 1.0082156 19.65742 19.65742 19.65742 7595.9052 807.32553 444.24375 5051.1341 2100.9011 99 49.5 300.96205 -1728.1427 688.0839 -2416.2266 -1568.3508 1.008209 19.657462 19.657462 19.657462 7595.9545 -355.48215 103.46669 4579.3214 1442.4353 - 100 50 301.42236 -1728.1291 689.1363 -2417.2654 -1646.4219 1.0082024 19.657505 19.657505 19.657505 7596.0043 -1475.8313 -9.9646791 3698.4833 737.56245 -Loop time of 76.0164 on 1 procs for 100 steps with 768 atoms + 100 50 301.42236 -1728.1291 689.1363 -2417.2654 -1646.4219 1.0082024 19.657505 19.657505 19.657505 7596.0043 -1475.8313 -9.9646792 3698.4833 737.56245 +Loop time of 92.3971 on 1 procs for 100 steps with 768 atoms -Performance: 0.057 ns/day, 422.313 hours/ns, 1.316 timesteps/s, 1.010 katom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.047 ns/day, 513.317 hours/ns, 1.082 timesteps/s, 831.195 atom-step/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 75.48 | 75.48 | 75.48 | 0.0 | 99.29 -Bond | 2.292e-05 | 2.292e-05 | 2.292e-05 | 0.0 | 0.00 -Neigh | 0.054894 | 0.054894 | 0.054894 | 0.0 | 0.07 -Comm | 0.0067984 | 0.0067984 | 0.0067984 | 0.0 | 0.01 -Output | 0.16912 | 0.16912 | 0.16912 | 0.0 | 0.22 -Modify | 0.30432 | 0.30432 | 0.30432 | 0.0 | 0.40 -Other | | 0.001096 | | | 0.00 +Pair | 91.824 | 91.824 | 91.824 | 0.0 | 99.38 +Bond | 4.6931e-05 | 4.6931e-05 | 4.6931e-05 | 0.0 | 0.00 +Neigh | 0.058275 | 0.058275 | 0.058275 | 0.0 | 0.06 +Comm | 0.0071215 | 0.0071215 | 0.0071215 | 0.0 | 0.01 +Output | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.20 +Modify | 0.32472 | 0.32472 | 0.32472 | 0.0 | 0.35 +Other | | 0.001168 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -269,51 +269,51 @@ WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) WARNING: Angles are defined but no angle style is set (src/force.cpp:202) WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) -[MBX] Total MBX fix/pair time= 76.867953 seconds +[MBX] Total MBX fix/pair time= 93.475068 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.20297 0.20297 0.20297 11 0.26% -[MBX] UPDATE_XYZ : 0.023321 0.023321 0.023321 101 0.03% -[MBX] ACCUMULATE_F : 0.051971 0.051971 0.051971 505 0.07% -[MBX] E1B : 0.22904 0.22904 0.22904 101 0.30% +[MBX] INIT : 0.21104 0.21104 0.21104 11 0.23% +[MBX] UPDATE_XYZ : 0.025885 0.025885 0.025885 101 0.03% +[MBX] ACCUMULATE_F : 0.061545 0.061545 0.061545 505 0.07% +[MBX] E1B : 0.2328 0.2328 0.2328 101 0.25% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.2398 4.2398 4.2398 101 5.52% +[MBX] E2B_GHOST : 5.8392 5.8392 5.8392 101 6.25% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 32.744 32.744 32.744 101 42.60% +[MBX] E3B_GHOST : 46.772 46.772 46.772 101 50.04% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18502 0.18502 0.18502 101 0.24% -[MBX] DISP : 3.6057 3.6057 3.6057 101 4.69% -[MBX] DISP_PME : 1.3705 1.3705 1.3705 101 1.78% -[MBX] BUCK : 3.1897 3.1897 3.1897 202 4.15% -[MBX] ELE : 30.614 30.614 30.614 101 39.83% +[MBX] E4B_GHOST : 0.20237 0.20237 0.20237 101 0.22% +[MBX] DISP : 3.4661 3.4661 3.4661 101 3.71% +[MBX] DISP_PME : 1.7688 1.7688 1.7688 101 1.89% +[MBX] BUCK : 3.2867 3.2867 3.2867 202 3.52% +[MBX] ELE : 31.172 31.172 31.172 101 33.35% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.075807 0.075807 0.075807 11 0.10% -[MBX] UPDATE_XYZ_LOCAL : 0.02831 0.02831 0.02831 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.023802 0.023802 0.023802 404 0.03% +[MBX] INIT_LOCAL : 0.070889 0.070889 0.070889 11 0.08% +[MBX] UPDATE_XYZ_LOCAL : 0.029915 0.029915 0.029915 101 0.03% +[MBX] ACCUMULATE_F_LOCAL : 0.026775 0.026775 0.026775 404 0.03% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.5882 2.5882 2.5882 101 3.37% -[MBX] ELE_PERMDIP_PME : 0.95291 0.95291 0.95291 101 1.24% -[MBX] ELE_DIPFIELD_REAL : 9.2521 9.2521 9.2521 1144 12.04% -[MBX] ELE_DIPFIELD_PME : 10.852 10.852 10.852 1144 14.12% -[MBX] ELE_GRAD_REAL : 2.5206 2.5206 2.5206 101 3.28% -[MBX] ELE_GRAD_PME : 3.2254 3.2254 3.2254 101 4.20% -[MBX] ELE_GRAD_FIN : 0.040137 0.040137 0.040137 101 0.05% -[MBX] ELE_PME_SETUP : 9.496e-05 9.496e-05 9.496e-05 1346 0.00% -[MBX] ELE_PME_C : 1.9035 1.9035 1.9035 202 2.48% -[MBX] ELE_PME_D : 11.937 11.937 11.937 1245 15.53% -[MBX] ELE_PME_E : 1.1603 1.1603 1.1603 101 1.51% -[MBX] DISP_PME_SETUP : 0.11129 0.11129 0.11129 101 0.14% -[MBX] DISP_PME_E : 1.2093 1.2093 1.2093 101 1.57% -[MBX] ELE_COMM_REVFOR : 0.013084 0.013084 0.013084 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00022027 0.00022027 0.00022027 11 0.00% -[MBX] ELE_COMM_REV : 0.00060701 0.00060701 0.00060701 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.000997 0.000997 0.000997 11 0.00% -[MBX] ELE_COMM_FOR : 0.0083953 0.0083953 0.0083953 1234 0.01% -Total wall time: 0:01:16 +[MBX] ELE_PERMDIP_REAL : 2.8141 2.8141 2.8141 101 3.01% +[MBX] ELE_PERMDIP_PME : 0.87547 0.87547 0.87547 101 0.94% +[MBX] ELE_DIPFIELD_REAL : 10.346 10.346 10.346 1144 11.07% +[MBX] ELE_DIPFIELD_PME : 10.132 10.132 10.132 1144 10.84% +[MBX] ELE_GRAD_REAL : 2.8542 2.8542 2.8542 101 3.05% +[MBX] ELE_GRAD_PME : 2.9329 2.9329 2.9329 101 3.14% +[MBX] ELE_GRAD_FIN : 0.036074 0.036074 0.036074 101 0.04% +[MBX] ELE_PME_SETUP : 0.00013729 0.00013729 0.00013729 1346 0.00% +[MBX] ELE_PME_C : 1.7215 1.7215 1.7215 202 1.84% +[MBX] ELE_PME_D : 11.108 11.108 11.108 1245 11.88% +[MBX] ELE_PME_E : 1.0809 1.0809 1.0809 101 1.16% +[MBX] DISP_PME_SETUP : 0.11874 0.11874 0.11874 101 0.13% +[MBX] DISP_PME_E : 1.5987 1.5987 1.5987 101 1.71% +[MBX] ELE_COMM_REVFOR : 0.013065 0.013065 0.013065 1245 0.01% +[MBX] ELE_COMM_REVSET : 0.00022267 0.00022267 0.00022267 11 0.00% +[MBX] ELE_COMM_REV : 0.00066469 0.00066469 0.00066469 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.00077529 0.00077529 0.00077529 11 0.00% +[MBX] ELE_COMM_FOR : 0.0093541 0.0093541 0.0093541 1234 0.01% +Total wall time: 0:01:33 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 similarity index 93% rename from examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 rename to examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 index c4ef2fabc90..c80c6bfe991 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.20Aug25.mof.g++.1 +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (22 Jul 2025 - Development - 73d2844dbf-modified) +LAMMPS (22 Jul 2025 - Development - 7ef5496685) using 1 OpenMP thread(s) per MPI task # Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme @@ -42,7 +42,7 @@ Finding 1-2 1-3 1-4 neighbors ... 25 = max # of 1-4 neighbors 24 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.033 seconds + read_data CPU = 0.025 seconds group mof type 1 2 3 4 5 6 7 8 9 10 11 888 atoms in group mof @@ -245,7 +245,7 @@ pair_coeff 11 12 lj/cut 0.052705 2.879271 pair_coeff 11 13 lj/cut 0.000000 0.000000 #MBX-water -pair_coeff * * mbx 0.0 0.0 +pair_coeff * * mbx #coul exclude pair_coeff 1*11 1*11 coul/exclude @@ -452,21 +452,21 @@ Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.227711e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607943e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911162e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 -Loop time of 30.6075 on 1 procs for 100 steps with 891 atoms +Loop time of 30.8012 on 1 procs for 100 steps with 891 atoms -Performance: 0.056 ns/day, 425.104 hours/ns, 3.267 timesteps/s, 2.911 katom-step/s -98.1% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.056 ns/day, 427.794 hours/ns, 3.247 timesteps/s, 2.893 katom-step/s +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 30.091 | 30.091 | 30.091 | 0.0 | 98.31 -Bond | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.11 -Neigh | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.35 -Comm | 0.0049938 | 0.0049938 | 0.0049938 | 0.0 | 0.02 -Output | 0.13829 | 0.13829 | 0.13829 | 0.0 | 0.45 -Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 0.75 -Other | | 0.001765 | | | 0.01 +Pair | 30.268 | 30.268 | 30.268 | 0.0 | 98.27 +Bond | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.12 +Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.34 +Comm | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 0.01 +Output | 0.17642 | 0.17642 | 0.17642 | 0.0 | 0.57 +Modify | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.69 +Other | | 0.001399 | | | 0.00 Nlocal: 891 ave 891 max 891 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -488,51 +488,51 @@ write_restart restart.inter System init for write_restart ... Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule -[MBX] Total MBX fix/pair time= 30.976577 seconds +[MBX] Total MBX fix/pair time= 31.173459 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.020942 0.020942 0.020942 21 0.07% -[MBX] UPDATE_XYZ : 0.027751 0.027751 0.027751 101 0.09% -[MBX] ACCUMULATE_F : 0.061655 0.061655 0.061655 505 0.20% -[MBX] E1B : 0.0059255 0.0059255 0.0059255 101 0.02% +[MBX] INIT : 0.015044 0.015044 0.015044 21 0.05% +[MBX] UPDATE_XYZ : 0.022556 0.022556 0.022556 101 0.07% +[MBX] ACCUMULATE_F : 0.054933 0.054933 0.054933 505 0.18% +[MBX] E1B : 0.0056068 0.0056068 0.0056068 101 0.02% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 0.0031691 0.0031691 0.0031691 101 0.01% +[MBX] E2B_GHOST : 0.0030309 0.0030309 0.0030309 101 0.01% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 0.0029012 0.0029012 0.0029012 101 0.01% +[MBX] E3B_GHOST : 0.0028372 0.0028372 0.0028372 101 0.01% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.002321 0.002321 0.002321 101 0.01% -[MBX] DISP : 0.0087566 0.0087566 0.0087566 101 0.03% -[MBX] DISP_PME : 5.9847 5.9847 5.9847 101 19.32% -[MBX] BUCK : 0.0098347 0.0098347 0.0098347 202 0.03% -[MBX] ELE : 24.159 24.159 24.159 101 77.99% +[MBX] E4B_GHOST : 0.0022802 0.0022802 0.0022802 101 0.01% +[MBX] DISP : 0.0086467 0.0086467 0.0086467 101 0.03% +[MBX] DISP_PME : 6.071 6.071 6.071 101 19.47% +[MBX] BUCK : 0.0092623 0.0092623 0.0092623 202 0.03% +[MBX] ELE : 24.285 24.285 24.285 101 77.90% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.18341 0.18341 0.18341 21 0.59% -[MBX] UPDATE_XYZ_LOCAL : 0.0053183 0.0053183 0.0053183 101 0.02% -[MBX] ACCUMULATE_F_LOCAL : 0.019717 0.019717 0.019717 404 0.06% +[MBX] INIT_LOCAL : 0.17413 0.17413 0.17413 21 0.56% +[MBX] UPDATE_XYZ_LOCAL : 0.0043817 0.0043817 0.0043817 101 0.01% +[MBX] ACCUMULATE_F_LOCAL : 0.017121 0.017121 0.017121 404 0.05% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 0.50171 0.50171 0.50171 101 1.62% -[MBX] ELE_PERMDIP_PME : 2.3227 2.3227 2.3227 101 7.50% -[MBX] ELE_DIPFIELD_REAL : 1.2549 1.2549 1.2549 627 4.05% -[MBX] ELE_DIPFIELD_PME : 11.995 11.995 11.995 627 38.72% -[MBX] ELE_GRAD_REAL : 0.62931 0.62931 0.62931 101 2.03% -[MBX] ELE_GRAD_PME : 6.9029 6.9029 6.9029 101 22.28% -[MBX] ELE_GRAD_FIN : 0.0047783 0.0047783 0.0047783 101 0.02% -[MBX] ELE_PME_SETUP : 3.2424e-05 3.2424e-05 3.2424e-05 829 0.00% -[MBX] ELE_PME_C : 4.5056 4.5056 4.5056 202 14.55% -[MBX] ELE_PME_D : 14.288 14.288 14.288 728 46.12% -[MBX] ELE_PME_E : 2.4202 2.4202 2.4202 101 7.81% -[MBX] DISP_PME_SETUP : 0.21166 0.21166 0.21166 101 0.68% -[MBX] DISP_PME_E : 5.7527 5.7527 5.7527 101 18.57% -[MBX] ELE_COMM_REVFOR : 0.011758 0.011758 0.011758 829 0.04% -[MBX] ELE_COMM_REVSET : 3.5836e-05 3.5836e-05 3.5836e-05 21 0.00% -[MBX] ELE_COMM_REV : 0.00030706 0.00030706 0.00030706 707 0.00% -[MBX] ELE_COMM_FORSET : 4.7972e-05 4.7972e-05 4.7972e-05 21 0.00% -[MBX] ELE_COMM_FOR : 0.00032139 0.00032139 0.00032139 707 0.00% +[MBX] ELE_PERMDIP_REAL : 0.4672 0.4672 0.4672 101 1.50% +[MBX] ELE_PERMDIP_PME : 2.3134 2.3134 2.3134 101 7.42% +[MBX] ELE_DIPFIELD_REAL : 1.1466 1.1466 1.1466 627 3.68% +[MBX] ELE_DIPFIELD_PME : 12.136 12.136 12.136 627 38.93% +[MBX] ELE_GRAD_REAL : 0.60912 0.60912 0.60912 101 1.95% +[MBX] ELE_GRAD_PME : 6.9952 6.9952 6.9952 101 22.44% +[MBX] ELE_GRAD_FIN : 0.004126 0.004126 0.004126 101 0.01% +[MBX] ELE_PME_SETUP : 2.6322e-05 2.6322e-05 2.6322e-05 829 0.00% +[MBX] ELE_PME_C : 4.5153 4.5153 4.5153 202 14.48% +[MBX] ELE_PME_D : 14.469 14.469 14.469 728 46.41% +[MBX] ELE_PME_E : 2.4537 2.4537 2.4537 101 7.87% +[MBX] DISP_PME_SETUP : 0.32808 0.32808 0.32808 101 1.05% +[MBX] DISP_PME_E : 5.7115 5.7115 5.7115 101 18.32% +[MBX] ELE_COMM_REVFOR : 0.035051 0.035051 0.035051 829 0.11% +[MBX] ELE_COMM_REVSET : 2.9302e-05 2.9302e-05 2.9302e-05 21 0.00% +[MBX] ELE_COMM_REV : 0.00034706 0.00034706 0.00034706 707 0.00% +[MBX] ELE_COMM_FORSET : 6.9472e-05 6.9472e-05 6.9472e-05 21 0.00% +[MBX] ELE_COMM_FOR : 0.00028296 0.00028296 0.00028296 707 0.00% Total wall time: 0:00:31 From b1d80dfa4e045d0d08e141faafdc32f5d96c507d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 4 Sep 2025 09:04:48 -0400 Subject: [PATCH 033/113] documentation fixup: references, non-ASCII characters, spelling --- doc/src/fix_mbx.rst | 74 ++++++++++++--------- doc/src/pair_mbx.rst | 43 ++++++------ doc/utils/sphinx-config/false_positives.txt | 10 +++ 3 files changed, 73 insertions(+), 54 deletions(-) diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst index fc8ee4218ff..b509ff7560a 100644 --- a/doc/src/fix_mbx.rst +++ b/doc/src/fix_mbx.rst @@ -71,12 +71,12 @@ See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMP Description """"""""""" -The MBX (Many-Body eXpansion) software is a C++ library that provides access -to many-body energy (MB-nrg) potential energy functions, such as the MB-pol -water model. Developed over the past decade, these potential energy functions -integrate physics-based and machine-learned many-body terms -trained on electronic structure data calculated at the "gold -standard" coupled-cluster level of theory. :ref:`(Gupta) ` +The MBX (Many-Body eXpansion) software is a C++ library that provides +access to many-body energy (MB-nrg) potential energy functions, such as +the MB-pol water model. Developed over the past decade, these potential +energy functions integrate physics-based and machine-learned many-body +terms trained on electronic structure data calculated at the "gold +standard" coupled-cluster level of theory. :ref:`(Gupta) ` This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ @@ -85,25 +85,28 @@ used in conjunction with the :doc:`pair mbx ` command. The MBX library code development is available at `https://github.com/paesanilab/MBX `_. -A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. +A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. See ``examples/PACKAGES/mbx`` for complete examples of how to use this fix command. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use :doc:`pair_style hybrid/overlay ` -to combine the MB-nrg molecules with other pair styles, such as -:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -:doc:`coul/exclude ` pair_style should usually be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +same simulation, one can use :doc:`pair_style hybrid/overlay +` to combine the MB-nrg molecules with other pair styles, +such as :doc:`lj/cut `. Do note that all electrostatics must be +computed within MBX, so the :doc:`coul/exclude ` pair_style +should usually be applied on the non-MB-nrg molecules. See +``examples/PACKAGES/mbx`` for a complete hybrid example. -The *num_mon_types* argument specifies the number of different MB-nrg monomer types in the system. +The *num_mon_types* argument specifies the number of different MB-nrg +monomer types in the system. -The *monomer_specification* argument provides the details for each monomer type. -This information is used by MBX to map the LAMMPS atom IDs to the corresponding MBX monomer types. -For each monomer type, the following information must be provided: +The *monomer_specification* argument provides the details for each +monomer type. This information is used by MBX to map the LAMMPS atom +IDs to the corresponding MBX monomer types. For each monomer type, the +following information must be provided: * monomer_name = name of the monomer type (e.g. h2o for water, ch4 for methane) @@ -118,32 +121,37 @@ For each monomer type, the following information must be provided: (e.g. 1 2 2 for water, as it corresponds to O H H) -The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. -If this file is not provided, the fix will attempt to use a default configuration. +The *json* argument specifies the name of the MBX JSON configuration +file to use, such as `mbx.json`. If this file is not provided, the fix +will attempt to use a default configuration. -The *print/dipoles* argument enables the printing of dipole moments as part of the fix variable output. -This is useful for performing vibrational spectroscopy calculations such as IR, Raman, and Sum-Frequency Generation (SFG). +The *print/dipoles* argument enables the printing of dipole moments as +part of the fix variable output. This is useful for performing +vibrational spectroscopy calculations such as IR, Raman, and +Sum-Frequency Generation (SFG). -The *print/settings* argument will print the MBX settings to the LAMMPS logfile at the start of the simulation. -This is used for debugging and ensuring that the correct settings are being applied. +The *print/settings* argument will print the MBX settings to the LAMMPS +logfile at the start of the simulation. This is used for debugging and +ensuring that the correct settings are being applied. If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users `_ +out to us at `https://groups.google.com/g/mbx-users +`_ Restrictions """""""""""" -This fix is part of the MBX package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. This fix also relies on the -presence of :doc:`pair mbx ` command. +This fix is part of the MBX package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. This fix also relies on the presence of :doc:`pair +mbx ` command. There can only be one fix mbx command active at a time. -Due to the usage of Partridge and Schwenke charges for MB-pol, -all electrostatic interactions are calculated internally in MBX. -Therefore one should never calculate coulombic interactions in -LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. +Due to the usage of Partridge and Schwenke charges for MB-pol, all +electrostatic interactions are calculated internally in MBX. Therefore +one should never calculate coulombic interactions in LAMMPS such as +using `coul/cut` or `coul/long` when also using MBX. @@ -156,11 +164,11 @@ Related commands ----------- -.. _Riera: +.. _Riera2: **(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) -.. _Gupta: +.. _Gupta2: **(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 517f932e14d..3a32d927267 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -48,18 +48,17 @@ See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMP Description """"""""""" -The MBX (Many-Body eXpansion) software is a C++ library that provides access -to many-body energy (MB-nrg) potential energy functions, such as the MB-pol -water model. Developed over the past decade, these potential energy functions -integrate physics-based and machine-learned many-body terms -trained on electronic structure data calculated at the “gold -standard” coupled-cluster level of theory. :ref:`(Gupta) ` +The MBX (Many-Body eXpansion) software is a C++ library that provides +access to many-body energy (MB-nrg) potential energy functions, such as +the MB-pol water model. Developed over the past decade, these potential +energy functions integrate physics-based and machine-learned many-body +terms trained on electronic structure data calculated at the "gold +standard" coupled-cluster level of theory. :ref:`(Gupta) ` This pair_style instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ in order to simulate MB-nrg models such as MB-pol. This pair_style must be used in conjunction with the :doc:`fix mbx ` command. - The MBX library code development is available at `https://github.com/paesanilab/MBX `_. A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. @@ -69,27 +68,31 @@ See ``examples/PACKAGES/mbx`` for complete examples of how to use this fix command. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use :doc:`pair_style hybrid/overlay ` -to combine the MB-nrg molecules with other pair styles, such as -:doc:`lj/cut `. Do note that all electrostatics must be computed within MBX, so the -:doc:`coul/exclude ` pair_style should usually be applied on the non-MB-nrg molecules. -See ``examples/PACKAGES/mbx`` for a complete hybrid example. +same simulation, one can use :doc:`pair_style hybrid/overlay +` to combine the MB-nrg molecules with other pair styles, +such as :doc:`lj/cut `. Do note that all electrostatics must be +computed within MBX, so the :doc:`coul/exclude ` pair_style +should usually be applied on the non-MB-nrg molecules. See +``examples/PACKAGES/mbx`` for a complete hybrid example. -Since MBX is a many-body method, it is internally parameterized and does not require explicit -specification of all pairwise interactions. Therefore, `pair_coeff` should always just be set -to ``pair_coeff * *`` when using MBX. Failure to properly set the pair_coeff results in the -common error ``Incorrect args for pair coefficients``. +Since MBX is a many-body method, it is internally parameterized and does +not require explicit specification of all pairwise +interactions. Therefore, :doc:`pair_coeff ` should always +just be set to ``pair_coeff * *`` when using MBX. Failure to properly +set the pair_coeff results in the common error ``Incorrect args for pair +coefficients``. If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users `_ +out to us at `https://groups.google.com/g/mbx-users +`_ Restrictions """""""""""" This pair_style is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package -` page for more info. This pair_style also relies on the +` page for more info. This pair_style also relies on the presence of :doc:`fix mbx ` command. Due to the usage of Partridge and Schwenke charges for MB-pol, @@ -97,8 +100,6 @@ all electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. - - Related commands """""""""""""""" @@ -112,7 +113,7 @@ Related commands **(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) -.. _Gupta: +.. _Gupta3: **(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 258e5b7cc63..88fd8f12e23 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1142,6 +1142,7 @@ excitations excv exe executables +eXpansion extep extractable extrema @@ -1743,6 +1744,7 @@ ixz Ixz iy iycm +Iyer iyy Iyy iyz @@ -2243,6 +2245,7 @@ Mayergoyz Mayoral mbt MBytes +mbx mc mcmoves McLachlan @@ -2388,6 +2391,7 @@ molindex MolPairStyle moltemplate momb +mon Monaghan Monaghans monodisperse @@ -2727,6 +2731,7 @@ Nrecent Nrecompute Nrepeat nreset +nrg Nrho Nroff nrow @@ -2884,6 +2889,7 @@ oxRNA packings padua Padua +Paesani pafi PairIJ palegoldenrod @@ -3345,6 +3351,7 @@ ri Ri Ribiere richard +Riera rigidID rigidify rij @@ -3490,6 +3497,7 @@ Schulten Schunk Schuring Schwen +Schwenke Sci scp screenshot @@ -3571,6 +3579,7 @@ Sikandar Silbert Silling Sim +Simmonett Simov Simul simulations @@ -4191,6 +4200,7 @@ vtr vtu Vu Vuilleumier +Vulpe vv vx Vx From 7cb46bc270296241b49d06e4a7adfc82951fa42b Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Fri, 5 Sep 2025 19:09:43 -0700 Subject: [PATCH 034/113] Make fix_mbx internals as fix_MBX --- examples/PACKAGES/mbx/256h2o/in.mbx_256h2o | 3 +- .../mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 3 +- src/MBX/{fix_mbx.cpp => fix_MBX.cpp} | 3 +- src/MBX/{fix_mbx.h => fix_MBX.h} | 2 +- src/MBX/pair_mbx.cpp | 191 +++++++++--------- src/MBX/pair_mbx.h | 4 +- 6 files changed, 107 insertions(+), 99 deletions(-) rename src/MBX/{fix_mbx.cpp => fix_MBX.cpp} (99%) rename src/MBX/{fix_mbx.h => fix_MBX.h} (99%) diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o index 29c6ff41977..0060cc79be3 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o @@ -15,7 +15,7 @@ angle_style none dihedral_style none improper_style none -pair_coeff * * +pair_coeff * * 1 h2o 1 2 3 1 2 2 json mbx.json neighbor 2.0 bin neigh_modify every 1 delay 10 @@ -36,7 +36,6 @@ variable etot equal c_mbx[10] fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 -fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json velocity all create 298 428459 rot yes dist gaussian velocity all zero linear diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index e944027f9fa..1e84258c2c7 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -207,7 +207,7 @@ pair_coeff 11 12 lj/cut 0.052705 2.879271 pair_coeff 11 13 lj/cut 0.000000 0.000000 #MBX-water -pair_coeff * * mbx +pair_coeff * * mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json #coul exclude pair_coeff 1*11 1*11 coul/exclude @@ -241,7 +241,6 @@ thermo_modify flush yes #fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) -fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json #fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) #fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) #fix 5 water gcmc 100 100 0 0 54341 298.15 -5.0 0.1 mol h2o tfac_insert 5.0/3.0 group water shake wshake diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_MBX.cpp similarity index 99% rename from src/MBX/fix_mbx.cpp rename to src/MBX/fix_MBX.cpp index 255fb36c2f1..e2c4ee42c7d 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_MBX.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "fix_mbx.h" +#include "fix_MBX.h" #include "atom.h" #include "citeme.h" #include "comm.h" @@ -45,6 +45,7 @@ using namespace LAMMPS_NS; using namespace FixConst; +// TODO: change citation for fix style static const char cite_fix_mbx[] = "fix mbx command:\n\n" "@article{10.1063/5.0156036,\n" diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_MBX.h similarity index 99% rename from src/MBX/fix_mbx.h rename to src/MBX/fix_MBX.h index 27c7712e8cb..555e8bbbb6f 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_MBX.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS -FixStyle(mbx, FixMBX) +FixStyle(MBX, FixMBX) #else diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index bb15addb92a..172e3c8527e 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -87,12 +87,12 @@ void PairMBX::compute(int eflag, int vflag) // compute energy+gradients in parallel - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; // compute terms in parallel - bblock::System *ptr_mbx_full = fix_mbx->ptr_mbx_full; // compute term on rank 0 + bblock::System *ptr_mbx = fix_MBX->ptr_mbx; // compute terms in parallel + bblock::System *ptr_mbx_full = fix_MBX->ptr_mbx_full; // compute term on rank 0 bblock::System *ptr_mbx_local = - fix_mbx->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains + fix_MBX->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains - bool mbx_parallel = fix_mbx->mbx_mpi_enabled; + bool mbx_parallel = fix_MBX->mbx_mpi_enabled; double mbx_e2b_local, mbx_e2b_ghost; double mbx_e3b_local, mbx_e3b_ghost; @@ -122,48 +122,48 @@ void PairMBX::compute(int eflag, int vflag) for (int i = 0; i < 6; ++i) mbx_virial[i] = 0.0; - if (fix_mbx->mbx_num_atoms > 0) { + if (fix_MBX->mbx_num_atoms > 0) { - fix_mbx->mbxt_start(MBXT_E1B); + fix_MBX->mbxt_start(MBXT_E1B); mbx_e1b = ptr_mbx->OneBodyEnergy(true); - fix_mbx->mbxt_stop(MBXT_E1B); + fix_MBX->mbxt_stop(MBXT_E1B); accumulate_f(false); - // fix_mbx->mbxt_start(MBXT_E2B_LOCAL); + // fix_MBX->mbxt_start(MBXT_E2B_LOCAL); // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E2B_LOCAL); + // fix_MBX->mbxt_stop(MBXT_E2B_LOCAL); // accumulate_f(false); mbx_e2b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E2B_GHOST); + fix_MBX->mbxt_start(MBXT_E2B_GHOST); mbx_e2b_ghost = ptr_mbx->TwoBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E2B_GHOST); + fix_MBX->mbxt_stop(MBXT_E2B_GHOST); accumulate_f_all(false); mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; - // fix_mbx->mbxt_start(MBXT_E3B_LOCAL); + // fix_MBX->mbxt_start(MBXT_E3B_LOCAL); // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E3B_LOCAL); + // fix_MBX->mbxt_stop(MBXT_E3B_LOCAL); // accumulate_f(false); mbx_e3b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E3B_GHOST); + fix_MBX->mbxt_start(MBXT_E3B_GHOST); mbx_e3b_ghost = ptr_mbx->ThreeBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E3B_GHOST); + fix_MBX->mbxt_stop(MBXT_E3B_GHOST); accumulate_f_all(false); mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; - // fix_mbx->mbxt_start(MBXT_E4B_LOCAL); + // fix_MBX->mbxt_start(MBXT_E4B_LOCAL); // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); - // fix_mbx->mbxt_stop(MBXT_E4B_LOCAL); + // fix_MBX->mbxt_stop(MBXT_E4B_LOCAL); // accumulate_f(false); mbx_e4b_local = 0.0; - fix_mbx->mbxt_start(MBXT_E4B_GHOST); + fix_MBX->mbxt_start(MBXT_E4B_GHOST); mbx_e4b_ghost = ptr_mbx->FourBodyEnergy(true, true); - fix_mbx->mbxt_stop(MBXT_E4B_GHOST); + fix_MBX->mbxt_stop(MBXT_E4B_GHOST); accumulate_f_all(false); mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; @@ -171,60 +171,60 @@ void PairMBX::compute(int eflag, int vflag) if (mbx_parallel) { - fix_mbx->mbxt_start(MBXT_ELE); + fix_MBX->mbxt_start(MBXT_ELE); mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); - fix_mbx->mbxt_stop(MBXT_ELE); + fix_MBX->mbxt_stop(MBXT_ELE); accumulate_f_local(true); } else { // compute energy+gradients in serial on rank 0 for full system - fix_mbx->mbxt_start(MBXT_ELE); + fix_MBX->mbxt_start(MBXT_ELE); if (comm->me == 0) mbx_ele = ptr_mbx_full->Electrostatics(true); - fix_mbx->mbxt_stop(MBXT_ELE); + fix_MBX->mbxt_stop(MBXT_ELE); accumulate_f_full(true); } if (mbx_parallel) { - fix_mbx->mbxt_start(MBXT_DISP); + fix_MBX->mbxt_start(MBXT_DISP); mbx_disp_real = ptr_mbx_local->Dispersion( true, true); // computes real-space with local-local & local-ghost pairs - fix_mbx->mbxt_stop(MBXT_DISP); + fix_MBX->mbxt_stop(MBXT_DISP); accumulate_f_local(false); - fix_mbx->mbxt_start(MBXT_DISP_PME); + fix_MBX->mbxt_start(MBXT_DISP_PME); mbx_disp_pme = ptr_mbx_local->DispersionPMElocal( true, true); // computes PME-space with local-local & local-ghost pairs - fix_mbx->mbxt_stop(MBXT_DISP_PME); + fix_MBX->mbxt_stop(MBXT_DISP_PME); accumulate_f_local(false); } else { - fix_mbx->mbxt_start(MBXT_DISP); + fix_MBX->mbxt_start(MBXT_DISP); if (comm->me == 0) mbx_disp_real = ptr_mbx_full->Dispersion(true); // compute full dispersion on rank 0 - fix_mbx->mbxt_stop(MBXT_DISP); + fix_MBX->mbxt_stop(MBXT_DISP); accumulate_f_full(false); } - if (fix_mbx->mbx_num_atoms > 0) { + if (fix_MBX->mbx_num_atoms > 0) { #ifdef TTMNRG - fix_mbx->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(MBXT_BUCK); mbx_buck = ptr_mbx->Buckingham(true, true); - fix_mbx->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(MBXT_BUCK); accumulate_f(false); - fix_mbx->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(MBXT_BUCK); mbx_buck += ptr_mbx_local->LennardJones(true, true); - fix_mbx->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(MBXT_BUCK); accumulate_f_local(false); #else - fix_mbx->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(MBXT_BUCK); mbx_buck = 0.0; - fix_mbx->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(MBXT_BUCK); #endif } @@ -319,19 +319,16 @@ void PairMBX::settings(int narg, char **arg) void PairMBX::coeff(int narg, char **arg) { - if (narg < 2 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg < 2) error->all(FLERR, "Incorrect num args for pair coefficients"); if (!allocated) allocate(); int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - // unused coeff values - // double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); - // double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); double cut_one = cut_global; - if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); + // if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -343,6 +340,18 @@ void PairMBX::coeff(int narg, char **arg) } if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); + + + std::string fix_args = ""; + for (int i = 2; i < narg; ++i) { + fix_args += std::string(arg[i]) + " "; + } + + fix_args = fmt::format("_FIX_MBX_INTERNAL all MBX {}", fix_args); + + fix_MBX = dynamic_cast( + modify->add_fix(fix_args)); + } /* ---------------------------------------------------------------------- @@ -367,18 +376,18 @@ void PairMBX::init_style() // find id of MBX fix; ensure only one is found - fix_mbx = NULL; - int ifix = -1; - for (int i = 0; i < modify->nfix; ++i) - if (strcmp(modify->fix[i]->style, "mbx") == 0) { - if (ifix == -1) - ifix = i; - else - error->all(FLERR, "Only one MBX fix instance allowed to be active"); - } - if (ifix < 0) error->all(FLERR, "Fix MBX not found"); - - fix_mbx = (FixMBX *) modify->fix[ifix]; + // fix_MBX = NULL; + // int ifix = -1; + // for (int i = 0; i < modify->nfix; ++i) + // if (strcmp(modify->fix[i]->style, "mbx") == 0) { + // if (ifix == -1) + // ifix = i; + // else + // error->all(FLERR, "Only one MBX fix instance allowed to be active"); + // } + // if (ifix < 0) error->all(FLERR, "Fix MBX not found"); + + // fix_MBX = (FixMBX *) modify->fix[ifix]; } /* ---------------------------------------------------------------------- @@ -421,16 +430,16 @@ void *PairMBX::extract(const char *str, int &dim) void PairMBX::accumulate_f(bool include_ext) { - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + bblock::System *ptr_mbx = fix_MBX->ptr_mbx; const int nlocal = atom->nlocal; double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_MBX->mol_anchor; + const int *const mol_type = fix_MBX->mol_type; + char **mol_names = fix_MBX->mol_names; std::vector grads = ptr_mbx->GetRealGrads(); @@ -438,7 +447,7 @@ void PairMBX::accumulate_f(bool include_ext) if (include_ext) grads_ext = ptr_mbx->GetExternalChargesGradients(); else - grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + grads_ext = std::vector(fix_MBX->mbx_num_ext * 3, 0.0); // accumulate forces on local particles // -- forces on ghost particles ignored/not needed @@ -457,7 +466,7 @@ void PairMBX::accumulate_f(bool include_ext) bool is_ext = false; tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_MBX->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); if (include_monomer) { for (int j = 0; j < na; ++j) { @@ -492,7 +501,7 @@ void PairMBX::accumulate_f(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F); } /* ---------------------------------------------------------------------- @@ -502,17 +511,17 @@ void PairMBX::accumulate_f(bool include_ext) void PairMBX::accumulate_f_all(bool include_ext) { - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx; + bblock::System *ptr_mbx = fix_MBX->ptr_mbx; const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_MBX->mol_anchor; + const int *const mol_type = fix_MBX->mol_type; + char **mol_names = fix_MBX->mol_names; std::vector grads = ptr_mbx->GetRealGrads(); @@ -520,7 +529,7 @@ void PairMBX::accumulate_f_all(bool include_ext) if (include_ext) grads_ext = ptr_mbx->GetExternalChargesGradients(); else - grads_ext = std::vector(fix_mbx->mbx_num_ext * 3, 0.0); + grads_ext = std::vector(fix_MBX->mbx_num_ext * 3, 0.0); // accumulate forces on local + ghost particles // -- should use a map created from earlier loop loading particles into mbx @@ -538,7 +547,7 @@ void PairMBX::accumulate_f_all(bool include_ext) bool is_ext = false; tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_MBX->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); if (include_monomer) { for (int j = 0; j < na; ++j) { @@ -573,7 +582,7 @@ void PairMBX::accumulate_f_all(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F); } /* ---------------------------------------------------------------------- @@ -583,18 +592,18 @@ void PairMBX::accumulate_f_all(bool include_ext) void PairMBX::accumulate_f_local(bool include_ext) { - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); + fix_MBX->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); - bblock::System *ptr_mbx = fix_mbx->ptr_mbx_local; + bblock::System *ptr_mbx = fix_MBX->ptr_mbx_local; const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; double **f = atom->f; - const int *const mol_anchor = fix_mbx->mol_anchor; - const int *const mol_local = fix_mbx->mol_local; - const int *const mol_type = fix_mbx->mol_type; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor = fix_MBX->mol_anchor; + const int *const mol_local = fix_MBX->mol_local; + const int *const mol_type = fix_MBX->mol_type; + char **mol_names = fix_MBX->mol_names; std::vector grads = ptr_mbx->GetRealGrads(); @@ -602,7 +611,7 @@ void PairMBX::accumulate_f_local(bool include_ext) if (include_ext) grads_ext = ptr_mbx->GetExternalChargesGradients(); else - grads_ext = std::vector(fix_mbx->mbx_num_ext_local * 3, 0.0); + grads_ext = std::vector(fix_MBX->mbx_num_ext_local * 3, 0.0); // accumulate forces on monomers with at least one local particle // -- forces on ghost particles ignored/not needed ?? @@ -621,7 +630,7 @@ void PairMBX::accumulate_f_local(bool include_ext) bool is_ext = false; tagint anchor = atom->tag[i]; - int na = fix_mbx->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); + int na = fix_MBX->get_include_monomer(mol_names[mtype], anchor, include_monomer, is_ext); if (include_monomer) { for (int j = 0; j < na; ++j) { @@ -656,7 +665,7 @@ void PairMBX::accumulate_f_local(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); + fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); } /* ---------------------------------------------------------------------- @@ -665,22 +674,22 @@ void PairMBX::accumulate_f_local(bool include_ext) void PairMBX::accumulate_f_full(bool include_ext) { - fix_mbx->mbxt_start(MBXT_ACCUMULATE_F_FULL); + fix_MBX->mbxt_start(MBXT_ACCUMULATE_F_FULL); // master rank retrieves forces - double **f_full = fix_mbx->f_full; + double **f_full = fix_MBX->f_full; if (comm->me == 0) { - bblock::System *ptr_mbx = fix_mbx->ptr_mbx_full; + bblock::System *ptr_mbx = fix_MBX->ptr_mbx_full; const int natoms = atom->natoms; - const int *const mol_anchor_full = fix_mbx->mol_anchor_full; - const int *const mol_type_full = fix_mbx->mol_type_full; - const tagint *const tag_full = fix_mbx->tag_full; - const int *const atom_map_full = fix_mbx->atom_map_full; - char **mol_names = fix_mbx->mol_names; + const int *const mol_anchor_full = fix_MBX->mol_anchor_full; + const int *const mol_type_full = fix_MBX->mol_type_full; + const tagint *const tag_full = fix_MBX->tag_full; + const int *const atom_map_full = fix_MBX->atom_map_full; + char **mol_names = fix_MBX->mol_names; std::vector grads = ptr_mbx->GetRealGrads(); @@ -688,7 +697,7 @@ void PairMBX::accumulate_f_full(bool include_ext) if (include_ext) grads_ext = ptr_mbx->GetExternalChargesGradients(); else - grads_ext = std::vector(fix_mbx->mbx_num_ext_full * 3, 0.0); + grads_ext = std::vector(fix_MBX->mbx_num_ext_full * 3, 0.0); // accumulate forces on local particles // -- forces on ghost particles ignored/not needed @@ -705,7 +714,7 @@ void PairMBX::accumulate_f_full(bool include_ext) // to be replaced with integer comparison - int na = fix_mbx->get_num_atoms_per_monomer(mol_names[mtype], is_ext); + int na = fix_MBX->get_num_atoms_per_monomer(mol_names[mtype], is_ext); #ifndef _DEBUG_EFIELD if (is_ext) { @@ -749,9 +758,9 @@ void PairMBX::accumulate_f_full(bool include_ext) // scatter forces to other ranks const int nlocal = atom->nlocal; - double **f_local = fix_mbx->f_local; + double **f_local = fix_MBX->f_local; - MPI_Scatterv(&(f_full[0][0]), fix_mbx->nlocal_rank3, fix_mbx->nlocal_disp3, MPI_DOUBLE, + MPI_Scatterv(&(f_full[0][0]), fix_MBX->nlocal_rank3, fix_MBX->nlocal_disp3, MPI_DOUBLE, &(f_local[0][0]), nlocal * 3, MPI_DOUBLE, 0, world); // all ranks accumulate forces into their local arrays @@ -763,5 +772,5 @@ void PairMBX::accumulate_f_full(bool include_ext) f[i][2] += f_local[i][2]; } - fix_mbx->mbxt_stop(MBXT_ACCUMULATE_F_FULL); + fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F_FULL); } diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 9fc262498df..c2294b38bd4 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -20,7 +20,7 @@ PairStyle(mbx, PairMBX) #ifndef LMP_PAIR_MBX_H #define LMP_PAIR_MBX_H -#include "fix_mbx.h" +#include "fix_MBX.h" #include "pair.h" // MBX @@ -50,7 +50,7 @@ class PairMBX : public Pair { int me; - FixMBX *fix_mbx; // owner of MBX objects + FixMBX *fix_MBX; // owner of MBX objects int nmolecule; // # of molecules in system (would break if number of molecules can change) From 2d65531684dfb09e580281e94a316e5cd6b89fc8 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 16 Sep 2025 00:28:26 -0700 Subject: [PATCH 035/113] Merged fix_mbx docs into pair_mbx --- doc/src/Commands_fix.rst | 1 - doc/src/Packages.rst | 2 +- doc/src/Packages_details.rst | 9 +- doc/src/fix.rst | 1 - doc/src/fix_mbx.rst | 175 ------------------ doc/src/pair_mbx.rst | 97 ++++++---- examples/PACKAGES/mbx/256h2o/in.mbx_256h2o | 2 +- .../mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 1 - 8 files changed, 72 insertions(+), 216 deletions(-) delete mode 100644 doc/src/fix_mbx.rst diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 77f14ba265e..628fde85499 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -103,7 +103,6 @@ OPT. * :doc:`lb/viscous ` * :doc:`lineforce ` * :doc:`manifoldforce ` - * :doc:`mbx ` * :doc:`mdi/qm ` * :doc:`mdi/qmmm ` * :doc:`meso/move ` diff --git a/doc/src/Packages.rst b/doc/src/Packages.rst index cf8f00922db..5365a6d6ec4 100644 --- a/doc/src/Packages.rst +++ b/doc/src/Packages.rst @@ -267,7 +267,7 @@ whether an extra library is needed to build and use the package: - no * - :ref:`MBX ` - `MBX MB-nrg potential library `_ - - :doc:`fix mbx `, :doc:`pair_mbx ` + - :doc:`pair_mbx ` - ``PACKAGES/mbx`` - no * - :ref:`MC ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 80dcd1d6393..dda73405351 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1517,21 +1517,22 @@ MBX Package **Contents** -The fix mbx and pair_style mbx commands implement the MBX library for +The pair_style mbx command implements the MBX library for MB-pol and MB-nrg data-driven many-body potential energy functions. MBX -is called using both the :doc:`fix mbx ` and :doc:`pair_style mbx ` commands, which -together allow for MB-nrg potentials such as MB-pol to be used in LAMMPS. +is called using :doc:`pair_style mbx ` command, which +allow for MB-nrg potentials such as MB-pol to be used in LAMMPS. For more information on MBX, see the `MBX library `_ website. **Authors:** The `MBX library `_ is developed by the Paesani group at the University of California, San Diego. Major contributors include: Marc Riera and Ethan Bull-Vulpe. +.. versionadded:: 01October2025 + **Supporting info:** * ``src/MBX``: filenames -> commands * :doc:`pair_style mbx ` -* :doc:`fix mbx ` * https://mbxsimulations.com/ ---------- diff --git a/doc/src/fix.rst b/doc/src/fix.rst index b162eafdfa2..25a539e138e 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -282,7 +282,6 @@ accelerated styles exist. * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`lambda_thermostat/apip ` - apply energy conserving correction for an :doc:`APIP potential ` * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization -* :doc:`mbx ` - wrapper for MBX Many-Body Potential Energy Functions * :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion diff --git a/doc/src/fix_mbx.rst b/doc/src/fix_mbx.rst deleted file mode 100644 index b509ff7560a..00000000000 --- a/doc/src/fix_mbx.rst +++ /dev/null @@ -1,175 +0,0 @@ -.. index:: fix mbx - -fix mbx command -=============== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID mbx num_mon_types monomer_specification keyword value ... - -* ID, group-ID are documented in :doc:`fix ` command -* mbx = style name of this fix command -* num_mon_types = number of monomer types -* monomer_specification = for each monomer type, the following - arguments must be specified: - - .. parsed-literal:: - - * monomer_name = name of the monomer type - * monomer_lower_atom_index = lower atom index of the monomer - (e.g. 1 for O in water) - * monomer_upper_atom_index = upper atom index of the monomer - (e.g. 2 for H in water) - * monomer_num_atoms = number of atoms in the monomer - * atom_ids = list of atom IDs in the monomer, in the - order they appear in the MBX configuration file - -* one or more keyword/value pairs may be appended - - .. parsed-literal:: - keyword = *json* or *print/dipoles* or *print/settings* - *json* arg = name of MBX JSON configuration file - *print/dipoles* = print dipole moments as part of fix variable output - *print/settings* = print MBX settings to logfile - - -Examples -"""""""" - -.. code-block:: LAMMPS - - # For a system involving water (atom types O=1, H=2) - processors * * * map xyz - pair_style mbx 9.0 - pair_coeff * * - compute mbx all pair mbx - fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json - - - # For a system involving ch4 (atom types C=1, H=2) and - # water (atom types O=3, H=4) - processors * * * map xyz - pair_style mbx 9.0 - pair_coeff * * - compute mbx all pair mbx - fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json - - # For a system involving water (atom types 0=12, H=13) in a hybrid simulation - processors * * * map xyz - pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 - pair_coeff * * mbx - pair_coeff 1*11 1*11 coul/exclude - compute mbx all pair mbx - fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json - -See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMPS. - - -Description -""""""""""" - -The MBX (Many-Body eXpansion) software is a C++ library that provides -access to many-body energy (MB-nrg) potential energy functions, such as -the MB-pol water model. Developed over the past decade, these potential -energy functions integrate physics-based and machine-learned many-body -terms trained on electronic structure data calculated at the "gold -standard" coupled-cluster level of theory. :ref:`(Gupta) ` - - -This fix instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ -in order to simulate MB-nrg models such as MB-pol. This fix must be -used in conjunction with the :doc:`pair mbx ` command. - -The MBX library code development is available at -`https://github.com/paesanilab/MBX `_. -A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. - - -See ``examples/PACKAGES/mbx`` for complete examples of how to use -this fix command. - -For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the -same simulation, one can use :doc:`pair_style hybrid/overlay -` to combine the MB-nrg molecules with other pair styles, -such as :doc:`lj/cut `. Do note that all electrostatics must be -computed within MBX, so the :doc:`coul/exclude ` pair_style -should usually be applied on the non-MB-nrg molecules. See -``examples/PACKAGES/mbx`` for a complete hybrid example. - - -The *num_mon_types* argument specifies the number of different MB-nrg -monomer types in the system. - -The *monomer_specification* argument provides the details for each -monomer type. This information is used by MBX to map the LAMMPS atom -IDs to the corresponding MBX monomer types. For each monomer type, the -following information must be provided: - -* monomer_name = name of the monomer type - (e.g. h2o for water, ch4 for methane) -* monomer_lower_atom_index = lower atom index of the monomer - (e.g. 1 for O in water) -* monomer_upper_atom_index = upper atom index of the monomer - (e.g. 2 for H in water) -* monomer_num_atoms = number of atoms in the monomer - (e.g. 3 for water, 5 for methane) -* atom_ids = list of LAMMPS atom IDs in the monomer, in the - order they appear in the MB-nrg potential. - (e.g. 1 2 2 for water, as it corresponds to O H H) - - -The *json* argument specifies the name of the MBX JSON configuration -file to use, such as `mbx.json`. If this file is not provided, the fix -will attempt to use a default configuration. - -The *print/dipoles* argument enables the printing of dipole moments as -part of the fix variable output. This is useful for performing -vibrational spectroscopy calculations such as IR, Raman, and -Sum-Frequency Generation (SFG). - -The *print/settings* argument will print the MBX settings to the LAMMPS -logfile at the start of the simulation. This is used for debugging and -ensuring that the correct settings are being applied. - -If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users -`_ - -Restrictions -"""""""""""" - -This fix is part of the MBX package. It is only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` -page for more info. This fix also relies on the presence of :doc:`pair -mbx ` command. - -There can only be one fix mbx command active at a time. - -Due to the usage of Partridge and Schwenke charges for MB-pol, all -electrostatic interactions are calculated internally in MBX. Therefore -one should never calculate coulombic interactions in LAMMPS such as -using `coul/cut` or `coul/long` when also using MBX. - - - -Related commands -"""""""""""""""" - -:doc:`pair mbx `, -:doc:`pair hybrid/overlay `, -:doc:`pair coul/exclude ` - ------------ - -.. _Riera2: - -**(Riera)** M. Riera, C. Knight, E. Bull-Vulpe, X. Zhu, H. Agnew, D. Smith, A. Simmonett, F. Paesani, J. Chem. Phys. 159, 054802 (2023) - -.. _Gupta2: - -**(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) - -.. _mbxwebsite: https://mbxsimulations.com diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 3a32d927267..0000b7bc904 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -21,28 +21,25 @@ Examples # For a system involving water (atom types O=1, H=2) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * + pair_coeff * * 1 h2o 1 2 2 json mbx.json compute mbx all pair mbx - fix mbx_fix all mbx 1 h2o 1 2 3 1 2 2 json mbx.json # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) processors * * * map xyz pair_style mbx 9.0 - pair_coeff * * + pair_coeff * * 2 ch4 1 2 2 2 2 h2o 3 4 4 json mbx.json compute mbx all pair mbx - fix mbx_fix all mbx 2 ch4 1 2 5 1 2 2 2 2 h2o 3 4 3 3 4 4 json mbx.json # For a system involving water (atom types O=12, H=13) in a hybrid simulation processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 - pair_coeff * * mbx + pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json pair_coeff 1*11 1*11 coul/exclude compute mbx all pair mbx - fix mbx_fix all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json -See ``examples/PACKAGES/mbx`` for additional examples of how to use MBX in LAMMPS. +See ``examples/PACKAGES/mbx`` for full examples of how to use MBX in LAMMPS. Description @@ -55,45 +52,84 @@ energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. :ref:`(Gupta) ` -This pair_style instructs LAMMPS to call the `MBX library <_mbxwebsite>`_ -in order to simulate MB-nrg models such as MB-pol. This pair_style must be -used in conjunction with the :doc:`fix mbx ` command. - -The MBX library code development is available at +This pair_style instructs LAMMPS to call the +`MBX library `_ in order to simulate +MB-nrg models such as MB-pol. The MBX library code development is available at `https://github.com/paesanilab/MBX `_. -A detailed discussion of the code can be found in the manuscript :ref:`(Riera) `. - - -See ``examples/PACKAGES/mbx`` for complete examples of how to use -this fix command. +MBX is heavily OpenMP parallelized (OMP), and the OMP_NUM_THREADS +environment variable should be properly set to the number of threads desired. +A detailed discussion of the code structure can be found in the +manuscript :ref:`(Riera) `, while a detailed description of the +performance scaling can be found in the manuscript :ref:`(Gupta) `. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, -such as :doc:`lj/cut `. Do note that all electrostatics must be +such as :doc:`lj/cut `. This has been used to simulate +MB-pol water within host frameworks such as metal-organic +frameworks (MOFs) and carbon nanotubes (CNTs). +Do note that all electrostatics must be computed within MBX, so the :doc:`coul/exclude ` pair_style should usually be applied on the non-MB-nrg molecules. See ``examples/PACKAGES/mbx`` for a complete hybrid example. -Since MBX is a many-body method, it is internally parameterized and does -not require explicit specification of all pairwise -interactions. Therefore, :doc:`pair_coeff ` should always -just be set to ``pair_coeff * *`` when using MBX. Failure to properly -set the pair_coeff results in the common error ``Incorrect args for pair -coefficients``. +If you have questions not answered by this documentation, please +reference the MBX website +`mbxsimulations.com `_ or reach out to us at +`https://groups.google.com/g/mbx-users `_ + + +Pair coeff syntax +""""""""""""""""" + +MBX is many-body method, and only a single pair_coeff command is needed +to specify the mapping of LAMMPS atom IDs to MBX monomers. The syntax is as follows: + +.. code-block:: LAMMPS + + pair_coeff * * num_mon_types mon_name atom_mapping ... json mbx.json print/dipoles print/settings + +* num_mon_types = number of monomer types in the system +* mon_name = name of the monomer type (e.g. h2o, ch4, etc) +* atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer +* *json* arg = specifies the name of the MBX json configuration file, such as mbx.json +* print/dipoles = optionally print dipole moments as part of compute variable output +* print/settings = optionally print MBX settings to logfile + + +The *num_mon_types* argument specifies the number of different MB-nrg +monomer types in the system. + +For each monomer type, the *mon_name* argument specifies the name of +the monomer, such as `h2o` for water or `ch4` for methane. The *atom +mapping* argument specifies then the mapping of LAMMPS atom types to +the atoms in the monomer, such as `1 2 2` for water (O=1, H=2). +For hybrid simulations, the `dp1` (drude particle) monomer +should be used to represent the non-MB-nrg molecules. `dp1` is a +special monomer in MBX in that its *atom_mapping* can be a range of +LAMMPS atom types, such as `1*11` to represent atom types 1 through 11. + +The *json* argument specifies the name of the MBX JSON configuration +file to use, such as `mbx.json`. If this file is not provided, the fix +will attempt to use a default configuration. + +The *print/dipoles* argument enables the printing of dipole moments as +part of the fix variable output. This is useful for performing +vibrational spectroscopy calculations such as IR, Raman, and +Sum-Frequency Generation (SFG). + +The *print/settings* argument will print the MBX settings to the LAMMPS +logfile at the start of the simulation. This is used for debugging and +ensuring that the correct settings are being applied. -If you have questions not answered by this documentation, please reach -out to us at `https://groups.google.com/g/mbx-users -`_ Restrictions """""""""""" This pair_style is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package -` page for more info. This pair_style also relies on the -presence of :doc:`fix mbx ` command. +` page for more info. Due to the usage of Partridge and Schwenke charges for MB-pol, all electrostatic interactions are calculated internally in MBX. @@ -103,7 +139,6 @@ LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. Related commands """""""""""""""" -:doc:`fix mbx `, :doc:`pair hybrid/overlay `, :doc:`pair coul/exclude ` @@ -117,5 +152,3 @@ Related commands **(Gupta)** S. Gupta, E. Bull-Vulpe, H. Agnew, S. Iyer, X. Zhu, R. Zhou, C. Knight, F. Paesani, J. Chem. Theory Comput. 21, 1938 (2025) -.. _mbxwebsite: https://mbxsimulations.com - diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o index 0060cc79be3..8d889e40deb 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o @@ -46,7 +46,7 @@ thermo 1 thermo_modify flush yes fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" dump 1 all custom 1 dump.lammpstrj id mol type q x y z dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index 1e84258c2c7..e4495c25084 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -243,7 +243,6 @@ thermo_modify flush yes fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) #fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) #fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 5 water gcmc 100 100 0 0 54341 298.15 -5.0 0.1 mol h2o tfac_insert 5.0/3.0 group water shake wshake #fix nve all nve #fix nvt all nvt temp 300.0 300.0 1.0 From 892ed7cb91d214bf68e0ad3dd384d7c233d790f1 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 16 Sep 2025 18:29:40 -0700 Subject: [PATCH 036/113] Enhance MBX fix input validation and error reporting - Added MBXParseResult struct for better error handling. - Implemented reportFailure and test_MBX_fix_parsing methods to validate input arguments. - Updated error messages in FixMBX to include "[MBX]" prefix for consistency. - Removed deprecated print/dipoles option from documentation. - TODO: Add support back in for dp1 monomer --- doc/src/pair_mbx.rst | 8 +- src/MBX/fix_MBX.cpp | 300 +++++++++++++++++++++++++++++++++++++------ src/MBX/fix_MBX.h | 10 ++ 3 files changed, 271 insertions(+), 47 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 0000b7bc904..c0e6b1dfa07 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -88,13 +88,12 @@ to specify the mapping of LAMMPS atom IDs to MBX monomers. The syntax is as foll .. code-block:: LAMMPS - pair_coeff * * num_mon_types mon_name atom_mapping ... json mbx.json print/dipoles print/settings + pair_coeff * * num_mon_types mon_name atom_mapping ... json mbx.json print/settings * num_mon_types = number of monomer types in the system * mon_name = name of the monomer type (e.g. h2o, ch4, etc) * atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer * *json* arg = specifies the name of the MBX json configuration file, such as mbx.json -* print/dipoles = optionally print dipole moments as part of compute variable output * print/settings = optionally print MBX settings to logfile @@ -114,11 +113,6 @@ The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. If this file is not provided, the fix will attempt to use a default configuration. -The *print/dipoles* argument enables the printing of dipole moments as -part of the fix variable output. This is useful for performing -vibrational spectroscopy calculations such as IR, Raman, and -Sum-Frequency Generation (SFG). - The *print/settings* argument will print the MBX settings to the LAMMPS logfile at the start of the simulation. This is used for debugging and ensuring that the correct settings are being applied. diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index e2c4ee42c7d..d2cf6ad0b54 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -63,24 +63,224 @@ static const char cite_fix_mbx[] = /* ---------------------------------------------------------------------- */ + +MBXParseResult FixMBX::reportFailure(const std::string& msg) { + // std::cerr << "[MBX] " << msg << std::endl; + error->all(FLERR, ("[MBX] " + msg).c_str()); + return {false, msg}; +} + +MBXParseResult FixMBX::test_MBX_fix_parsing(int narg, char **arg) { + if (narg < 2) + return reportFailure("Input line too short"); + + int num_monomers = 0; + try { + num_monomers = std::stoi(arg[0]); + } catch (...) { + return reportFailure("num_monomers is not a valid integer: " + std::string(arg[0])); + } + if (num_monomers < 1) + return reportFailure("num_monomers must be positive"); + + std::map mbx_atom_id_mapping; // atom ID mapping for all monomers + + int input_validation_index = 1; // part of arg currently being validated + + // Lambda to check dp1 monomer syntax + auto check_external_dp1 = [&](int n_atoms, char **current_monomer_atoms) -> MBXParseResult { + if (n_atoms != 1) + return reportFailure("Wrong number of arguments for dp1: expected 1, got " + std::to_string(n_atoms)); + const std::string atom_id_str = current_monomer_atoms[0]; + + // dp1 can have either a single atom ID or a range like 1*10 + bool is_single_atom_ID = true; + int at = 0; + try { + size_t pos = 0; + at = std::stoi(atom_id_str, &pos); + if (pos != atom_id_str.size()) + throw std::invalid_argument("Non-integer characters found"); + } catch (...) { + is_single_atom_ID = false; + } + + if (is_single_atom_ID) { + if (at < 1) + return reportFailure("Atom ID " + atom_id_str + " must be positive"); + if (mbx_atom_id_mapping.count(at)) + return reportFailure("Duplicate atom ID found across monomers: " + std::to_string(at)); + mbx_atom_id_mapping[at] = "X"; + } else { + size_t star = atom_id_str.find('*'); + if (star == std::string::npos) + return reportFailure("Invalid format for dp1: " + atom_id_str); + std::string start_str = atom_id_str.substr(0, star); + std::string end_str = atom_id_str.substr(star + 1); + int start = 0, end = 0; + try { + start = std::stoi(start_str); + end = std::stoi(end_str); + } catch (...) { + return reportFailure("Invalid integers in range for dp1: " + atom_id_str); + } + if (start < 1 || end < start) return reportFailure("Invalid range values for dp1: " + atom_id_str); + + for (int at = start; at <= end; ++at) { + if (mbx_atom_id_mapping.count(at)) + return reportFailure("Already defined atom IDs found in dp1: " + std::to_string(at)); + mbx_atom_id_mapping[at] = "X"; + } + } + return {true, "OK"}; + }; + + // Lambda to check syntax of a monomer with n_atoms and atom IDs in current_monomer + auto check_monomer_syntax = [&](int n_atoms, char **current_monomer) -> MBXParseResult { + std::string current_monomer_name = current_monomer[0]; + std::vector current_monomer_atoms; + for (int i = 1; i <= n_atoms; ++i) + current_monomer_atoms.push_back(current_monomer[i]); + std::vector monomer_atom_ids; + try { + add_monomer_atom_types(const_cast(current_monomer_name.c_str()), monomer_atom_ids); + } catch (const std::exception& e) { + return reportFailure(e.what()); + } + if (current_monomer_atoms.size() != n_atoms) + return reportFailure("Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + std::to_string(current_monomer_atoms.size())); + if (current_monomer_name == "dp1") + return check_external_dp1(n_atoms, ¤t_monomer[1]); + std::vector atom_ids; + for (size_t i = 0; i < monomer_atom_ids.size(); ++i) { + int at = 0; + try { + at = std::stoi(current_monomer_atoms[i]); + } catch (...) { + return reportFailure("Atom ID " + current_monomer_atoms[i] + " is not a valid integer"); + } + if (at < 1) return reportFailure("Atom ID " + current_monomer_atoms[i] + " must be positive"); + atom_ids.push_back(at); + } + std::set unique_atom_ids(atom_ids.begin(), atom_ids.end()); + std::set unique_monomer_atom_ids(monomer_atom_ids.begin(), monomer_atom_ids.end()); + if (unique_atom_ids.size() < unique_monomer_atom_ids.size()) + return reportFailure("Wrong number of unique atom IDs in " + current_monomer_name + ": expected " + std::to_string(unique_monomer_atom_ids.size()) + ", got " + std::to_string(unique_atom_ids.size())); + std::map atom_mapping; + for (size_t i = 0; i < atom_ids.size(); ++i) { + int at = atom_ids[i]; + if (!atom_mapping.count(at)) atom_mapping[at] = monomer_atom_ids[i]; + else if (atom_mapping[at] != monomer_atom_ids[i]){ + std::string monomer_atom_ids_string = ""; + for (const auto& mat : monomer_atom_ids) { + monomer_atom_ids_string += mat + " "; + } + std::string atom_ids_string = ""; + for (const auto& at2 : atom_ids) { + atom_ids_string += std::to_string(at2) + " "; + } + return reportFailure("Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + monomer_atom_ids_string + "but got " + atom_ids_string); + } + if (mbx_atom_id_mapping.count(at)) + return reportFailure("Already defined atom IDs found in " + current_monomer_name + ": " + std::to_string(at)); + } + int minimum_index = *std::min_element(atom_ids.begin(), atom_ids.end()); + int maximum_index = *std::max_element(atom_ids.begin(), atom_ids.end()); + for (int i = minimum_index; i <= maximum_index; ++i) { + if (std::find(atom_ids.begin(), atom_ids.end(), i) == atom_ids.end()) + return reportFailure("Atom IDs must be contiguous in " + current_monomer_name + ". Missing " + std::to_string(i)); + } + for (const auto& kv : atom_mapping) mbx_atom_id_mapping[kv.first] = kv.second; + return {true, "OK"}; + }; + + for (int monomer_index = 0; monomer_index < num_monomers; ++monomer_index) { + if (input_validation_index >= narg) + return reportFailure("Not enough arguments to read a monomer name"); + std::string monomer_name = arg[input_validation_index]; + int num_atoms = 0; + try { + bool is_ext = false; + num_atoms = get_num_atoms_per_monomer(const_cast(monomer_name.c_str()), is_ext); + } catch (const std::exception& e) { + return reportFailure("Invalid monomer name " + monomer_name); + } + if (input_validation_index + num_atoms >= narg) + return reportFailure("Not enough arguments to read monomer atoms for " + monomer_name); + MBXParseResult result = check_monomer_syntax(num_atoms, &arg[input_validation_index]); + if (!result.success) return result; + input_validation_index += num_atoms + 1; + } + + + // process remaining optional keywords + while (input_validation_index < narg) { + if (strcmp(arg[input_validation_index], "json") == 0) { + if (input_validation_index + 1 >= narg) + return reportFailure("Not enough arguments to read json filename"); + input_validation_index += 2; + } else if (strcmp(arg[input_validation_index], "print/settings") == 0) { + input_validation_index += 1; + } else if (strcmp(arg[input_validation_index], "print/dipoles") == 0) { + input_validation_index += 1; + } else if (strcmp(arg[input_validation_index], "aspc/reset") == 0) { + if (input_validation_index + 1 >= narg) + return reportFailure("Not enough arguments to read aspc/reset value"); + int aspc_reset = 0; + try { + aspc_reset = std::stoi(arg[input_validation_index + 1]); + } catch (...) { + return reportFailure("aspc/reset value is not a valid integer"); + } + if (aspc_reset < 1) + return reportFailure("aspc/reset value must be positive"); + input_validation_index += 2; + } else { + return reportFailure(std::string("Unknown keyword: ") + arg[input_validation_index]); + } + } + + + // if (input_validation_index != narg) { + // std::ostringstream oss; + // for (int i = input_validation_index; i < narg; ++i) oss << arg[i] << " "; + // return reportFailure("Extra arguments at end of input line: " + oss.str()); + // } + return {true, "OK"}; +} + + + FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // Expected arguments: - // all mbx n imin1 imax1 mon1_label imin2 imax2 mon2_label ... json mbx.json - // n -> number of monomer types - // iminX -> initial atom type for mon type monX_label - // imaxX -> final atom type for mon type monX_label + // _FIX_MBX_INTERNAL all MBX num_mol_types mon_name atom_mapping ... json mbx.json + // num_mol_types = number of monomer types in the system + // mon_name = name of the monomer type (e.g. h2o, ch4, etc) + // atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer + // json arg = specifies the name of the MBX json configuration file, such as mbx.json if (lmp->citeme) lmp->citeme->add(cite_fix_mbx); me = comm->me; nprocs = comm->nprocs; - if (narg < 6) error->all(FLERR, "Illegal fix mbx command"); + + + // // validate input arguments + MBXParseResult validation_result = test_MBX_fix_parsing(narg - 3, &arg[3]); + if (validation_result.success == true) { + fprintf(stderr, "MBX fix input validation successful.\n"); + } + + + if (narg < 6) + error->all(FLERR, "[MBX] Illegal fix mbx command"); num_mol_types = utils::inumeric(FLERR, arg[3], false, lmp); - if (num_mol_types < 1) error->all(FLERR, "Illegal fix mbx command"); + if (num_mol_types < 1) + error->all(FLERR, "[MBX] Illegal fix mbx command"); // num_mols = NULL; num_atoms_per_mol = NULL; @@ -95,38 +295,57 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) "fixmbx:lower_atom_type_index_in_mol"); memory->create(higher_atom_type_index_in_mol, num_mol_types, "fixmbx:higher_atom_type_index_in_mol"); - // TODO this instruction limits the number of atoms in a konomer to _MAX_ATOMS_PER_MONOMER memory->create(order_in_mol, num_mol_types, _MAX_ATOMS_PER_MONOMER, "fixmbx:order_in_mol"); - // int iarg = 4; - // for (int i = 0; i < num_mol_types; ++i) { - // num_mols[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - // strcpy(mol_names[i], arg[iarg++]); - // } + // Extract information about min and max indexes int iarg = 4; + bool is_ext = false; for (int i = 0; i < num_mol_types; ++i) { - strcpy(mol_names[i], arg[iarg++]); - lower_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - higher_atom_type_index_in_mol[i] = utils::inumeric(FLERR, arg[iarg++], false, lmp); - int nat = utils::inumeric(FLERR, arg[iarg++], false, lmp); - if (nat > _MAX_ATOMS_PER_MONOMER) - error->all(FLERR, - "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " - "for monomer?"); - // TDOD add flag to check consistency - for (int j = 0; j < nat; j++) { + std::string current_monomer_name = arg[iarg++]; + + if (strlen(current_monomer_name.c_str()) >= _MAX_SIZE_MOL_NAME) + error->all(FLERR, "[MBX] Monomer name too long: did developer correctly add support for monomer?"); + + strcpy(mol_names[i], current_monomer_name.c_str()); + + int current_lower_index = _MAX_ATOMS_PER_MONOMER + 1; + int current_higher_index = -1; + + int current_n_atoms = get_num_atoms_per_monomer(const_cast(current_monomer_name.c_str()), is_ext); + + if (current_n_atoms > _MAX_ATOMS_PER_MONOMER) + error->all(FLERR, "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); + + + // TODO add dp1 handling + + // find min and max atom type index in the mapping + for (int j = 0; j < current_n_atoms; j++) { + int current_index = utils::inumeric(FLERR, arg[iarg + j], false, lmp); + if (current_index < current_lower_index) + current_lower_index = current_index; + if (current_index > current_higher_index) + current_higher_index = current_index; + + lower_atom_type_index_in_mol[i] = current_lower_index; + higher_atom_type_index_in_mol[i] = current_higher_index; + } + + for (int j = 0; j < current_n_atoms; j++) { order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); } } + + // process remaining optional keywords use_json = 0; json_file = NULL; print_settings = 0; - print_dipoles = false; + print_dipoles = 1; aspc_step_reset = 1000; while (iarg < narg) { @@ -138,9 +357,11 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) } else if (strcmp(arg[iarg], "print/settings") == 0) { if (me == 0) print_settings = 1; } else if (strcmp(arg[iarg], "print/dipoles") == 0) { - print_dipoles = 1; + print_dipoles = 1; // dipoles are now always printed by default } else if (strcmp(arg[iarg], "aspc/reset") == 0) { aspc_step_reset = atoi(arg[++iarg]); + } else { + error->all(FLERR, "[MBX] Unknown keyword in fix mbx command: " + std::string(arg[iarg])); } iarg++; @@ -152,7 +373,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // assign # of atoms per molecule based on molecule name // -- use this as first pass whether molecule supported by MBX - bool is_ext = false; for (int i = 0; i < num_mol_types; ++i) num_atoms_per_mol[i] = get_num_atoms_per_monomer(mol_names[i], is_ext); @@ -162,7 +382,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) if (err) error->all(FLERR, - "num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " + "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " "for monomer?"); // check that total number of atoms matches what is expected @@ -182,19 +402,19 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // fprintf(screen, "[MBX] # molecule types= %i\n", num_mol_types); // fprintf(screen, "[MBX] # molecules= %i\n", num_molecules); // for (int i = 0; i < num_mol_types; ++i) - // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], + // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], // mol_names[i], mol_offset[i]); // fprintf(screen, "\n"); // } - // if (na != atom->natoms) error->all(FLERR, "Inconsistent # of atoms"); + // if (na != atom->natoms) error->all(FLERR, "[MBX] Inconsistent # of atoms"); mbx_mpi_enabled = true; mbx_aspc_enabled = false; pair_mbx = nullptr; pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); - if (!pair_mbx) error->all(FLERR, "Pair mbx is missing"); + if (!pair_mbx) error->all(FLERR, "[MBX] Pair mbx is missing"); ptr_mbx = NULL; @@ -242,10 +462,10 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // check that LAMMPS proc mapping matches PME solver - if (comm->style != 0) error->all(FLERR, "Fix mbx must be used with comm_style brick"); + if (comm->style != 0) error->all(FLERR, "[MBX] Fix mbx must be used with comm_style brick"); if (comm->layout != Comm::LAYOUT_UNIFORM) - error->all(FLERR, "Fix mbx must be used with comm layout of equal-sized bricks"); + error->all(FLERR, "[MBX] Fix mbx must be used with comm layout of equal-sized bricks"); { int proc_x = me % comm->procgrid[0]; @@ -425,10 +645,10 @@ int FixMBX::setmask() void FixMBX::init() { - if (!atom->q_flag) error->all(FLERR, "Fix mbx requires atom attribute q"); + if (!atom->q_flag) error->all(FLERR, "[MBX] Fix mbx requires atom attribute q"); ngroup = group->count(igroup); - if (ngroup == 0) error->all(FLERR, "Fix mbx group has no atoms"); + if (ngroup == 0) error->all(FLERR, "[MBX] Fix mbx group has no atoms"); // I don't think we need neighbor lists yet... @@ -471,7 +691,7 @@ void FixMBX::mbx_fill_system_information_from_atom() break; // If j is max and no type has been found, types in mbx fix do not match types in data file } else if (j == num_mol_types - 1) { - error->all(FLERR, "The atom types in fix mbx do not match the atom types in the data file"); + error->all(FLERR, "[MBX] The atom types in fix mbx do not match the atom types in the data file"); } } @@ -494,7 +714,7 @@ void FixMBX::mbx_fill_system_information_from_atom() // } // // // Tag must be na at this point: - // if (itag != natoms+1) error->all(FLERR, "Inconsisten number of atoms in + // if (itag != natoms+1) error->all(FLERR, "[MBX] Inconsistent number of atoms in // mbx_fill_system_information_from_atom()"); // Reset anchors @@ -541,7 +761,7 @@ void FixMBX::setup_post_neighbor() if (ifix == -1) ifix = i; else - error->all(FLERR, "Only one GCMC fix instance allowed to be active"); + error->all(FLERR, "[MBX] Only one GCMC fix instance allowed to be active"); } if (ifix != -1) has_gcmc = true; @@ -727,13 +947,13 @@ void FixMBX::pre_exchange() // save copy of dipole history - if (!mbx_mpi_enabled) error->all(FLERR, "Need to add support for mbx_full"); + if (!mbx_mpi_enabled) error->all(FLERR, "[MBX] Need to add support for mbx_full"); aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); // printf("# of histories= %i\n",aspc_num_hist); - if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "Inconsistent # of ASPC histories"); + if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "[MBX] Inconsistent # of ASPC histories"); // induced dipole history does not include additional sites (e.g. water's M-site) @@ -1490,7 +1710,7 @@ void FixMBX::mbx_init_local() // ptr_mbx_local->SetPBC(box); if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) - error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); box = std::vector(9, 0.0); @@ -1932,7 +2152,7 @@ void FixMBX::mbx_update_xyz_local() box[8] = domain->zprd; } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->all(FLERR, "System must be fully periodic or non-periodic with MBX"); + error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); ptr_mbx_local->SetPBC(box); ptr_mbx_local->SetBoxPMElocal(box); diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index 555e8bbbb6f..aded7ddfb3b 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -75,6 +75,13 @@ enum { MBXT_NUM_TIMERS }; + +struct MBXParseResult { + bool success; + std::string message; +}; + + namespace LAMMPS_NS { class FixMBX : public Fix { @@ -153,6 +160,9 @@ class FixMBX : public Fix { void mbxt_write_summary(); void mbxt_print_time(const char *, int, double *); + MBXParseResult reportFailure(const std::string& msg); + MBXParseResult test_MBX_fix_parsing(int narg, char **arg); + int aspc_order; int aspc_num_hist; int aspc_max_num_hist; From 27316860821e46d35908fc98729b23ac99614153 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 22 Sep 2025 23:31:43 -0700 Subject: [PATCH 037/113] Strengthened MBX input validation --- cmake/Modules/Packages/MBX.cmake | 6 +- doc/src/pair_mbx.rst | 36 +- .../mbx/256h2o/{in.mbx_256h2o => in.mbx_h2o} | 17 +- .../mbx/256h2o/log.03Sep25.256h2o.g++.1 | 319 ------------------ .../mbx/256h2o/log.22Sep25.256h2o.g++.1 | 317 +++++++++++++++++ .../mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 17 +- src/MBX/fix_MBX.cpp | 257 ++++++++------ src/MBX/fix_MBX.h | 4 +- 8 files changed, 525 insertions(+), 448 deletions(-) rename examples/PACKAGES/mbx/256h2o/{in.mbx_256h2o => in.mbx_h2o} (85%) delete mode 100644 examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 92e5ade0299..e8c8090170e 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -14,14 +14,14 @@ if(BUILD_MPI) set(MBX_CONFIG_MPI "--enable-mpi") set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - set(MBX_CONFIG_CPPFLAGS "-I ${MPI_CXX_INCLUDE_PATH}") + # set(MBX_CONFIG_CPPFLAGS "-I ${MPI_CXX_INCLUDE_PATH}") # set(MBX_CONFIG_LIB "${MPI_CXX_LIBRARIES}") # set(MBX_CONFIG_DEP "") else() set(MBX_CONFIG_MPI "--disable-mpi") set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - set(MBX_CONFIG_CPPFLAGS "") + # set(MBX_CONFIG_CPPFLAGS "") # set(MBX_CONFIG_LIB "") # set(MBX_CONFIG_DEP "") @@ -84,7 +84,7 @@ if(DOWNLOAD_MBX) ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} - CPPFLAGS=${MBX_CONFIG_CPPFLAGS} + # CPPFLAGS=${MBX_CONFIG_CPPFLAGS} BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} ) ExternalProject_get_property(mbx_build INSTALL_DIR) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index c0e6b1dfa07..b8c0c049d15 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -10,7 +10,7 @@ Syntax pair_style mbx cutoff -* cutoff = real-space cutoff for MBX. 9.0 Angstroms is usually a safe value. +* cutoff = real-space cutoff for MBX in Angstroms Examples @@ -62,6 +62,13 @@ A detailed discussion of the code structure can be found in the manuscript :ref:`(Riera) `, while a detailed description of the performance scaling can be found in the manuscript :ref:`(Gupta) `. +The *cutoff* argument specifies the real-space cutoff for MBX in +Angstroms. For periodic systems, a safe value is 9.0 Angstroms, which +is the cutoff used in the original MB-pol model. For non-periodic +systems, the cutoff can be set to a large value, such as 100.0 +Angstroms, to ensure that all interactions are captured. A larger cutoff +is always safer, but will result in a slower simulation. + For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, @@ -74,7 +81,7 @@ should usually be applied on the non-MB-nrg molecules. See ``examples/PACKAGES/mbx`` for a complete hybrid example. -If you have questions not answered by this documentation, please +If you have questions not answered by this documentation, please reference the MBX website `mbxsimulations.com `_ or reach out to us at `https://groups.google.com/g/mbx-users `_ @@ -109,6 +116,28 @@ should be used to represent the non-MB-nrg molecules. `dp1` is a special monomer in MBX in that its *atom_mapping* can be a range of LAMMPS atom types, such as `1*11` to represent atom types 1 through 11. +.. warning:: + + Since the MB-nrg models (e.g. MB-pol) used in MBX include both permanent + electrostatics and polarization, it is important to ensure that no + electrostatic interactions are calculated twice. + + When using MBX, **all electrostatics are handled internally by MBX.** + Therefore, one should never use a coulombic pair style in LAMMPS + such as `coul/cut` or `coul/long` when also using MBX. + + When performing a hybrid simulation using dp1, + note that many frameworks (Amber, CHARMM, OPLS, ClayFF etc.) require the usage of + special_bonds to exclude some bonded coulomb interactions (1-2, 1-3, and/or 1-4). + Since MBX is handling all + electrostatics, this should therefore be accounted for using the :doc:`coul/exclude ` command. + + .. code-block:: LAMMPS + + pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 + pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json + pair_coeff 1*11 1*11 coul/exclude + The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. If this file is not provided, the fix will attempt to use a default configuration. @@ -130,6 +159,9 @@ all electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. +MBX is primarily tested to work with `units real`. If you encounter +issues with other unit styles, please contact the developers. + Related commands """""""""""""""" diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o similarity index 85% rename from examples/PACKAGES/mbx/256h2o/in.mbx_256h2o rename to examples/PACKAGES/mbx/256h2o/in.mbx_h2o index 8d889e40deb..70d4e23f77b 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_256h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o @@ -1,7 +1,7 @@ processors * * * map xyz -units real -atom_style full +units real +atom_style full boundary p p p read_data initial.data @@ -15,12 +15,12 @@ angle_style none dihedral_style none improper_style none -pair_coeff * * 1 h2o 1 2 3 1 2 2 json mbx.json +pair_coeff * * 1 h2o 1 2 2 json mbx.json -neighbor 2.0 bin -neigh_modify every 1 delay 10 +neighbor 2.0 bin +neigh_modify every 1 delay 10 -timestep 0.5 +timestep 0.5 compute mbx all pair mbx variable e1bpip equal c_mbx[1] @@ -34,14 +34,13 @@ variable eind equal c_mbx[8] variable eele equal c_mbx[9] variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 velocity all create 298 428459 rot yes dist gaussian velocity all zero linear velocity all zero angular -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press thermo 1 thermo_modify flush yes diff --git a/examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 deleted file mode 100644 index ec66d72b993..00000000000 --- a/examples/PACKAGES/mbx/256h2o/log.03Sep25.256h2o.g++.1 +++ /dev/null @@ -1,319 +0,0 @@ -LAMMPS (22 Jul 2025 - Development - 7ef5496685) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 768 atoms - reading velocities ... - 768 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 512 bonds - reading angles ... - 256 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - - -fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 -fix 2 all mbx 1 h2o 1 2 3 1 2 2 json mbx.json - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) -WARNING: Angles are defined but no angle style is set (src/force.cpp:202) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 - 1 0.5 305.62977 -1731.7842 698.75562 -2430.5398 -1604.5002 1.0085626 19.655165 19.655165 19.655165 7593.2912 3138.8379 -41.775139 351.11127 1149.3914 - 2 1 307.94828 -1731.9039 704.05639 -2435.9603 -1540.7285 1.0085626 19.655165 19.655165 19.655165 7593.2917 3740.8128 267.38876 1170.8154 1726.339 - 3 1.5 304.02378 -1731.5147 695.08387 -2426.5986 -1475.0425 1.0085624 19.655166 19.655166 19.655166 7593.2928 4211.487 588.21423 2148.2314 2315.9776 - 4 2 296.3398 -1730.8363 677.51614 -2408.3524 -1422.9523 1.0085622 19.655168 19.655168 19.655168 7593.2947 4416.0674 811.33489 3113.2929 2780.2317 - 5 2.5 289.33292 -1730.2083 661.49644 -2391.7047 -1404.3418 1.0085618 19.65517 19.65517 19.65517 7593.2976 4201.258 805.22737 3821.3587 2942.6147 - 6 3 287.0428 -1730.0043 656.26058 -2386.2649 -1433.7989 1.0085613 19.655173 19.655173 19.655173 7593.3015 3487.5716 489.3409 4047.3976 2674.77 - 7 3.5 290.73119 -1730.3843 664.6933 -2395.0776 -1511.774 1.0085606 19.655178 19.655178 19.655178 7593.3063 2343.9941 -107.69746 3685.9313 1974.076 - 8 4 297.97423 -1731.1082 681.25292 -2412.3612 -1622.0422 1.0085599 19.655182 19.655182 19.655182 7593.3118 993.35598 -842.91784 2804.1965 984.87822 - 9 4.5 304.14494 -1731.7165 695.3609 -2427.0774 -1737.8652 1.0085591 19.655187 19.655187 19.655187 7593.3177 -267.10169 -1515.2753 1615.8072 -55.523267 - 10 5 305.26002 -1731.8818 697.91028 -2429.7921 -1833.3177 1.0085584 19.655192 19.655192 19.655192 7593.3235 -1189.0954 -1953.3078 394.47793 -915.9751 - 11 5.5 300.12367 -1731.5775 686.16713 -2417.7446 -1892.8469 1.0085576 19.655197 19.655197 19.655197 7593.329 -1667.8067 -2081.1276 -619.89483 -1456.2764 - 12 6 290.63656 -1730.9982 664.47694 -2395.4751 -1914.6218 1.008557 19.655202 19.655202 19.655202 7593.334 -1757.1247 -1930.2368 -1287.045 -1658.1355 - 13 6.5 280.64064 -1730.3794 641.62345 -2372.0029 -1907.5679 1.0085564 19.655205 19.655205 19.655205 7593.3385 -1608.6551 -1604.9813 -1586.4395 -1600.0253 - 14 7 274.32978 -1729.9159 627.19506 -2357.111 -1884.857 1.0085558 19.655209 19.655209 19.655209 7593.3424 -1381.9485 -1230.8256 -1584.6129 -1399.129 - 15 7.5 274.75047 -1729.8294 628.15687 -2357.9863 -1856.8501 1.0085554 19.655212 19.655212 19.655212 7593.3458 -1172.959 -903.58816 -1364.4705 -1147.0059 - 16 8 282.29442 -1730.2951 645.40446 -2375.6996 -1825.3457 1.008555 19.655214 19.655214 19.655214 7593.3488 -977.44206 -643.85668 -953.63857 -858.31244 - 17 8.5 293.79065 -1731.1727 671.68806 -2402.8608 -1781.8203 1.0085546 19.655217 19.655217 19.655217 7593.3515 -697.51191 -376.66995 -297.8692 -457.35035 - 18 9 303.57648 -1731.9671 694.06124 -2426.0284 -1712.7454 1.0085543 19.655219 19.655219 19.655219 7593.3541 -200.89893 29.53272 692.08679 173.57353 - 19 9.5 306.60985 -1732.1815 700.99638 -2433.1779 -1610.4528 1.0085539 19.655221 19.655221 19.655221 7593.3567 586.87388 666.87431 2043.902 1099.2167 - 20 10 301.52253 -1731.7191 689.36532 -2421.0844 -1482.6944 1.0085535 19.655224 19.655224 19.655224 7593.3597 1606.7532 1495.6374 3643.7265 2248.7057 - 21 10.5 291.28801 -1730.8937 665.96633 -2396.86 -1353.7171 1.008553 19.655227 19.655227 19.655227 7593.3635 2653.0654 2329.5701 5235.1277 3405.9211 - 22 11 281.35379 -1730.1055 643.25392 -2373.3594 -1256.0245 1.0085524 19.655231 19.655231 19.655231 7593.3684 3434.736 2910.4969 6497.6771 4280.97 - 23 11.5 276.94977 -1729.6894 633.18509 -2362.8745 -1218.055 1.0085515 19.655237 19.655237 19.655237 7593.3749 3689.069 3018.2617 7152.8935 4620.0747 - 24 12 280.71601 -1729.8861 641.79576 -2371.6818 -1252.9313 1.0085505 19.655244 19.655244 19.655244 7593.3829 3299.192 2567.2073 7054.3368 4306.912 - 25 12.5 291.22102 -1730.6505 665.81318 -2396.4637 -1352.1728 1.0085492 19.655252 19.655252 19.655252 7593.3925 2359.2764 1657.1233 6236.5744 3417.658 - 26 13 303.35169 -1731.6071 693.5473 -2425.1544 -1488.0914 1.0085478 19.655261 19.655261 19.655261 7593.4032 1148.6477 546.78858 4901.404 2198.9468 - 27 13.5 310.70541 -1732.303 710.35997 -2442.663 -1624.5068 1.0085462 19.655271 19.655271 19.655271 7593.4147 20.469788 -447.11387 3346.8377 973.39787 - 28 14 308.57397 -1732.4431 705.4869 -2437.93 -1730.3506 1.0085447 19.655281 19.655281 19.655281 7593.4265 -741.95167 -1075.9382 1874.5759 18.895345 - 29 14.5 295.9942 -1731.9492 676.72601 -2408.6753 -1789.8798 1.0085431 19.655292 19.655292 19.655292 7593.4383 -1031.2162 -1247.0949 708.979 -523.1107 - 30 15 276.29813 -1730.9677 631.69524 -2362.663 -1806.1121 1.0085416 19.655302 19.655302 19.655302 7593.45 -937.50277 -1040.4137 -57.730541 -678.54902 - 31 15.5 256.02887 -1729.8892 585.35402 -2315.2432 -1796.5221 1.00854 19.655311 19.655311 19.655311 7593.4614 -678.77299 -654.65297 -471.64645 -601.69081 - 32 16 242.25941 -1729.2288 553.87316 -2283.102 -1782.1453 1.0085385 19.655321 19.655321 19.655321 7593.4726 -470.44884 -307.94322 -655.10225 -477.83144 - 33 16.5 239.26812 -1729.3219 547.03424 -2276.3562 -1774.9349 1.0085371 19.655331 19.655331 19.655331 7593.4837 -400.03825 -130.83494 -704.76891 -411.8807 - 34 17 246.38197 -1730.1208 563.29849 -2293.4193 -1770.1004 1.0085356 19.65534 19.65534 19.65534 7593.4946 -374.19277 -97.269865 -611.57105 -361.01123 - 35 17.5 258.27016 -1731.2334 590.47823 -2321.7117 -1747.956 1.0085342 19.655349 19.655349 19.655349 7593.5054 -166.21266 -30.850062 -255.94681 -151.00318 - 36 18 267.49355 -1732.1442 611.5655 -2343.7097 -1684.4393 1.0085328 19.655359 19.655359 19.655359 7593.5161 465.00829 308.47582 518.82215 430.76875 - 37 18.5 267.95561 -1732.4441 612.62191 -2345.066 -1565.1195 1.0085313 19.655368 19.655368 19.655368 7593.527 1644.658 1091.6824 1796.4076 1510.916 - 38 19 257.66967 -1731.9833 589.10535 -2321.0886 -1395.868 1.0085298 19.655378 19.655378 19.655378 7593.5384 3298.0454 2307.8278 3499.3254 3035.0662 - 39 19.5 239.76223 -1730.935 548.1639 -2279.0989 -1205.2569 1.0085282 19.655389 19.655389 19.655389 7593.5509 5145.138 3730.0837 5365.1166 4746.7795 - 40 20 221.24455 -1729.7727 505.82729 -2235.6 -1036.9051 1.0085263 19.655401 19.655401 19.655401 7593.565 6781.4557 4985.2606 7002.6636 6256.46 - 41 20.5 209.80702 -1729.0807 479.67787 -2208.7586 -933.90485 1.0085241 19.655415 19.655415 19.655415 7593.5813 7822.2454 5703.3147 8015.2436 7180.2679 - 42 21 209.99926 -1729.2308 480.11738 -2209.3482 -921.86776 1.0085216 19.655431 19.655431 19.655431 7593.6 8051.8665 5675.9599 8143.0664 7290.2976 - 43 21.5 220.80014 -1730.1668 504.81124 -2234.978 -998.60538 1.0085188 19.655449 19.655449 19.655449 7593.6213 7504.9925 4947.6333 7364.7983 6605.8081 - 44 22 236.02422 -1731.3847 539.61776 -2271.0025 -1135.5586 1.0085157 19.65547 19.65547 19.65547 7593.6449 6438.2252 3798.35 5903.8382 5380.1378 - 45 22.5 247.50994 -1732.2714 565.87734 -2298.1487 -1290.6029 1.0085123 19.655492 19.655492 19.655492 7593.6703 5211.2009 2625.8532 4127.3222 3988.1254 - 46 23 249.08008 -1732.4818 569.46713 -2301.949 -1425.2771 1.0085087 19.655515 19.655515 19.655515 7593.6971 4140.0062 1782.0103 2399.8348 2773.9504 - 47 23.5 239.04113 -1731.9521 546.51527 -2278.4674 -1517.7485 1.008505 19.655539 19.655539 19.655539 7593.7249 3386.4215 1446.1246 969.98387 1934.1767 - 48 24 220.74272 -1730.8443 504.67996 -2235.5242 -1567.6124 1.0085013 19.655563 19.655563 19.655563 7593.7534 2921.5284 1581.461 -81.242417 1473.9157 - 49 24.5 201.35919 -1729.5995 460.36375 -2189.9633 -1591.691 1.0084974 19.655588 19.655588 19.655588 7593.7823 2578.045 1976.5107 -818.80158 1245.2514 - 50 25 188.87618 -1728.8099 431.82408 -2160.634 -1612.0142 1.0084935 19.655614 19.655614 19.655614 7593.8117 2171.8963 2353.056 -1361.1277 1054.6082 - 51 25.5 188.23533 -1728.8819 430.35891 -2159.2408 -1641.2084 1.0084896 19.655639 19.655639 19.655639 7593.8415 1631.6 2506.2393 -1762.901 791.64609 - 52 26 198.76965 -1729.7477 454.44334 -2184.1911 -1673.4439 1.0084856 19.655665 19.655665 19.655665 7593.8715 1058.1467 2412.9836 -1945.9535 508.39226 - 53 26.5 214.62257 -1730.915 490.68757 -2221.6026 -1686.5101 1.0084816 19.655691 19.655691 19.655691 7593.9018 681.07468 2245.5774 -1723.8007 400.95046 - 54 27 227.8898 -1731.7806 521.02019 -2252.8008 -1654.0231 1.0084775 19.655718 19.655718 19.655718 7593.9321 741.76289 2272.2786 -907.73878 702.1009 - 55 27.5 232.57362 -1731.9424 531.72872 -2263.6711 -1560.8792 1.0084735 19.655744 19.655744 19.655744 7593.9627 1367.8996 2698.0653 567.79459 1544.5865 - 56 28 227.35181 -1731.3261 519.7902 -2251.1163 -1414.0107 1.0084693 19.655771 19.655771 19.655771 7593.9938 2493.1166 3534.5606 2567.7275 2865.1349 - 57 28.5 216.08497 -1730.2224 494.03103 -2224.2534 -1243.353 1.0084651 19.655799 19.655799 19.655799 7594.026 3853.9687 4568.4911 4765.7449 4396.0682 - 58 29 205.84545 -1729.1987 470.6206 -2199.8193 -1092.3101 1.0084606 19.655828 19.655828 19.655828 7594.0596 5069.5314 5443.186 6739.1003 5750.6059 - 59 29.5 203.19122 -1728.7984 464.5523 -2193.3507 -1001.3698 1.0084559 19.655858 19.655858 19.655858 7594.0953 5778.6304 5813.9448 8111.6658 6568.0803 - 60 30 210.74162 -1729.1342 481.81463 -2210.9489 -992.81127 1.0084508 19.655891 19.655891 19.655891 7594.1332 5775.5056 5494.4802 8675.081 6648.3556 - 61 30.5 226.34445 -1729.8659 517.48708 -2247.353 -1064.4784 1.0084455 19.655926 19.655926 19.655926 7594.1734 5079.7855 4519.7026 8424.0256 6007.8379 - 62 31 244.94125 -1730.6229 560.00459 -2290.6275 -1194.3514 1.0084399 19.655962 19.655962 19.655962 7594.2157 3911.485 3114.4498 7500.1034 4842.0127 - 63 31.5 260.90962 -1731.2459 596.5128 -2327.7587 -1350.4452 1.008434 19.656 19.656 19.656 7594.2597 2590.338 1610.6819 6113.7043 3438.2414 - 64 32 269.55753 -1731.5309 616.28433 -2347.8152 -1500.795 1.008428 19.656039 19.656039 19.656039 7594.3049 1408.8093 340.11617 4500.9655 2083.297 - 65 32.5 268.6828 -1731.1933 614.28447 -2345.4777 -1623.0758 1.0084219 19.656079 19.656079 19.656079 7594.3508 530.70319 -486.18215 2884.0134 976.17816 - 66 33 260.13939 -1730.2625 594.75183 -2325.0143 -1711.3571 1.0084158 19.656119 19.656119 19.656119 7594.397 -44.248615 -854.55821 1410.8874 170.69351 - 67 33.5 249.53399 -1729.1667 570.50491 -2299.6716 -1774.867 1.0084096 19.656159 19.656159 19.656159 7594.4433 -437.84872 -928.2486 128.24739 -412.61664 - 68 34 243.52641 -1728.4444 556.76987 -2285.2143 -1828.3938 1.0084035 19.656198 19.656198 19.656198 7594.4895 -794.75006 -938.26787 -974.22299 -902.41364 - 69 34.5 246.36599 -1728.4286 563.26197 -2291.6906 -1880.1808 1.0083974 19.656238 19.656238 19.656238 7594.5354 -1179.0106 -1045.261 -1886.0825 -1370.118 - 70 35 257.67725 -1729.0892 589.12269 -2318.2118 -1924.3085 1.0083914 19.656277 19.656277 19.656277 7594.5807 -1517.4931 -1244.8677 -2525.3101 -1762.557 - 71 35.5 272.6891 -1730.0232 623.44399 -2353.4671 -1942.1614 1.0083855 19.656316 19.656316 19.656316 7594.6255 -1624.4459 -1370.1876 -2751.2668 -1915.3001 - 72 36 284.81413 -1730.6964 651.16523 -2381.8616 -1912.4297 1.0083796 19.656354 19.656354 19.656354 7594.6696 -1294.6852 -1193.9885 -2433.6612 -1640.7783 - 73 36.5 289.11928 -1730.7379 661.008 -2391.7459 -1824.2636 1.0083738 19.656391 19.656391 19.656391 7594.7131 -419.15128 -575.73855 -1538.2824 -844.39073 - 74 37 284.81234 -1730.0981 651.16113 -2381.2592 -1686.2978 1.0083681 19.656429 19.656429 19.656429 7594.7564 936.7769 429.48194 -179.92152 395.44577 - 75 37.5 275.58979 -1729.0748 630.07579 -2359.1506 -1526.7706 1.0083623 19.656466 19.656466 19.656466 7594.7998 2529.1835 1561.1674 1389.0601 1826.4703 - 76 38 267.65509 -1728.2021 611.93483 -2340.1369 -1384.2324 1.0083565 19.656504 19.656504 19.656504 7594.8438 4009.9998 2453.4323 2852.9369 3105.4563 - 77 38.5 266.28784 -1727.9339 608.80891 -2336.7428 -1292.8056 1.0083505 19.656543 19.656543 19.656543 7594.8889 5048.8702 2799.3567 3937.0883 3928.4384 - 78 39 272.99281 -1728.3094 624.13836 -2352.4478 -1269.533 1.0083443 19.656583 19.656583 19.656583 7594.9354 5447.1789 2489.9938 4488.5699 4141.9142 - 79 39.5 285.12835 -1728.9884 651.88362 -2380.8721 -1310.5862 1.0083379 19.656624 19.656624 19.656624 7594.9833 5191.185 1651.0138 4489.9581 3777.3856 - 80 40 297.88365 -1729.5917 681.04583 -2410.6376 -1397.027 1.0083314 19.656667 19.656667 19.656667 7595.0325 4424.8147 569.67697 4012.7519 3002.4145 - 81 40.5 306.71544 -1729.9098 701.23778 -2431.1476 -1504.5386 1.0083247 19.65671 19.65671 19.65671 7595.0827 3370.8091 -431.23667 3164.3813 2034.6513 - 82 41 308.98201 -1729.8123 706.41979 -2436.2321 -1612.1351 1.008318 19.656754 19.656754 19.656754 7595.1337 2242.5476 -1112.0634 2056.6629 1062.3824 - 83 41.5 304.79332 -1729.3255 696.84326 -2426.1688 -1707.9571 1.0083112 19.656799 19.656799 19.656799 7595.185 1185.4614 -1388.1754 781.44798 192.9113 - 84 42 296.75933 -1728.68 678.47532 -2407.1553 -1790.2466 1.0083043 19.656843 19.656843 19.656843 7595.2364 264.077 -1335.8251 -595.68735 -555.81181 - 85 42.5 288.65811 -1728.0533 659.95365 -2388.007 -1863.1908 1.0082975 19.656887 19.656887 19.656887 7595.2876 -514.22146 -1136.6369 -2009.1061 -1219.9881 - 86 43 284.10859 -1727.6058 649.55216 -2377.158 -1931.41 1.0082908 19.656931 19.656931 19.656931 7595.3384 -1162.5049 -989.33089 -3367.8115 -1839.8824 - 87 43.5 285.32742 -1727.5616 652.33874 -2379.9003 -1994.6843 1.0082841 19.656974 19.656974 19.656974 7595.3886 -1678.9845 -1013.4484 -4542.0277 -2411.4869 - 88 44 291.83208 -1727.9784 667.21023 -2395.1887 -2044.1947 1.0082776 19.657017 19.657017 19.657017 7595.4379 -2017.8685 -1184.8644 -5361.27 -2854.6676 - 89 44.5 300.22295 -1728.6092 686.39412 -2415.0033 -2063.7104 1.0082712 19.657058 19.657058 19.657058 7595.4862 -2085.0056 -1347.267 -5643.1296 -3025.1341 - 90 45 305.78705 -1729.0503 699.11521 -2428.1655 -2036.8115 1.0082649 19.657099 19.657099 19.657099 7595.5335 -1776.5244 -1305.5257 -5252.8601 -2778.3034 - 91 45.5 305.08632 -1728.9929 697.51316 -2426.5061 -1956.5685 1.0082588 19.657139 19.657139 19.657139 7595.5798 -1052.6896 -943.27363 -4167.291 -2054.4181 - 92 46 297.95467 -1728.4015 681.20819 -2409.6097 -1832.1569 1.0082527 19.657178 19.657178 19.657178 7595.6254 -3.9560276 -296.03234 -2509.9217 -936.63668 - 93 46.5 287.70504 -1727.5573 657.77466 -2385.3319 -1688.3097 1.0082467 19.657218 19.657218 19.657218 7595.6707 1140.6845 455.99614 -533.78064 354.30002 - 94 47 279.30807 -1726.9069 638.57682 -2365.4837 -1557.1173 1.0082407 19.657257 19.657257 19.657257 7595.7162 2081.044 1070.342 1446.8124 1532.7328 - 95 47.5 276.56396 -1726.7596 632.30302 -2359.0626 -1466.046 1.0082346 19.657296 19.657296 19.657296 7595.7621 2558.9456 1357.3371 3144.2535 2353.5121 - 96 48 280.13349 -1727.0709 640.46397 -2367.5348 -1428.6853 1.0082284 19.657337 19.657337 19.657337 7595.8089 2454.7459 1265.912 4360.044 2693.5673 - 97 48.5 287.69887 -1727.5398 657.76056 -2385.3003 -1442.8169 1.008222 19.657378 19.657378 19.657378 7595.8566 1814.9979 896.87905 4998.7724 2570.2164 - 98 49 295.70324 -1727.9207 676.0608 -2403.9815 -1495.186 1.0082156 19.65742 19.65742 19.65742 7595.9052 807.32553 444.24375 5051.1341 2100.9011 - 99 49.5 300.96205 -1728.1427 688.0839 -2416.2266 -1568.3508 1.008209 19.657462 19.657462 19.657462 7595.9545 -355.48215 103.46669 4579.3214 1442.4353 - 100 50 301.42236 -1728.1291 689.1363 -2417.2654 -1646.4219 1.0082024 19.657505 19.657505 19.657505 7596.0043 -1475.8313 -9.9646792 3698.4833 737.56245 -Loop time of 92.3971 on 1 procs for 100 steps with 768 atoms - -Performance: 0.047 ns/day, 513.317 hours/ns, 1.082 timesteps/s, 831.195 atom-step/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 91.824 | 91.824 | 91.824 | 0.0 | 99.38 -Bond | 4.6931e-05 | 4.6931e-05 | 4.6931e-05 | 0.0 | 0.00 -Neigh | 0.058275 | 0.058275 | 0.058275 | 0.0 | 0.06 -Comm | 0.0071215 | 0.0071215 | 0.0071215 | 0.0 | 0.01 -Output | 0.18149 | 0.18149 | 0.18149 | 0.0 | 0.20 -Modify | 0.32472 | 0.32472 | 0.32472 | 0.0 | 0.35 -Other | | 0.001168 | | | 0.00 - -Nlocal: 768 ave 768 max 768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6629 ave 6629 max 6629 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 215859 ave 215859 max 215859 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 215859 -Ave neighs/atom = 281.06641 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) -WARNING: Angles are defined but no angle style is set (src/force.cpp:202) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:197) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199) -WARNING: Angles are defined but no angle style is set (src/force.cpp:202) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:204) - -[MBX] Total MBX fix/pair time= 93.475068 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.21104 0.21104 0.21104 11 0.23% -[MBX] UPDATE_XYZ : 0.025885 0.025885 0.025885 101 0.03% -[MBX] ACCUMULATE_F : 0.061545 0.061545 0.061545 505 0.07% -[MBX] E1B : 0.2328 0.2328 0.2328 101 0.25% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 5.8392 5.8392 5.8392 101 6.25% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 46.772 46.772 46.772 101 50.04% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.20237 0.20237 0.20237 101 0.22% -[MBX] DISP : 3.4661 3.4661 3.4661 101 3.71% -[MBX] DISP_PME : 1.7688 1.7688 1.7688 101 1.89% -[MBX] BUCK : 3.2867 3.2867 3.2867 202 3.52% -[MBX] ELE : 31.172 31.172 31.172 101 33.35% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.070889 0.070889 0.070889 11 0.08% -[MBX] UPDATE_XYZ_LOCAL : 0.029915 0.029915 0.029915 101 0.03% -[MBX] ACCUMULATE_F_LOCAL : 0.026775 0.026775 0.026775 404 0.03% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.8141 2.8141 2.8141 101 3.01% -[MBX] ELE_PERMDIP_PME : 0.87547 0.87547 0.87547 101 0.94% -[MBX] ELE_DIPFIELD_REAL : 10.346 10.346 10.346 1144 11.07% -[MBX] ELE_DIPFIELD_PME : 10.132 10.132 10.132 1144 10.84% -[MBX] ELE_GRAD_REAL : 2.8542 2.8542 2.8542 101 3.05% -[MBX] ELE_GRAD_PME : 2.9329 2.9329 2.9329 101 3.14% -[MBX] ELE_GRAD_FIN : 0.036074 0.036074 0.036074 101 0.04% -[MBX] ELE_PME_SETUP : 0.00013729 0.00013729 0.00013729 1346 0.00% -[MBX] ELE_PME_C : 1.7215 1.7215 1.7215 202 1.84% -[MBX] ELE_PME_D : 11.108 11.108 11.108 1245 11.88% -[MBX] ELE_PME_E : 1.0809 1.0809 1.0809 101 1.16% -[MBX] DISP_PME_SETUP : 0.11874 0.11874 0.11874 101 0.13% -[MBX] DISP_PME_E : 1.5987 1.5987 1.5987 101 1.71% -[MBX] ELE_COMM_REVFOR : 0.013065 0.013065 0.013065 1245 0.01% -[MBX] ELE_COMM_REVSET : 0.00022267 0.00022267 0.00022267 11 0.00% -[MBX] ELE_COMM_REV : 0.00066469 0.00066469 0.00066469 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.00077529 0.00077529 0.00077529 11 0.00% -[MBX] ELE_COMM_FOR : 0.0093541 0.0093541 0.0093541 1234 0.01% -Total wall time: 0:01:33 diff --git a/examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 new file mode 100644 index 00000000000..018e1d2905e --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 @@ -0,0 +1,317 @@ +LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + reading velocities ... + 768 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 512 bonds + reading angles ... + 256 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.005 seconds + read_data CPU = 0.018 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 + 1 0.5 305.62972 -1731.7843 698.75552 -2430.5398 -1604.5034 1.0085626 19.655165 19.655165 19.655165 7593.2915 3138.8099 -41.803501 351.08169 1149.3627 + 2 1 307.94789 -1731.9047 704.05551 -2435.9602 -1540.7471 1.0085623 19.655167 19.655167 19.655167 7593.2936 3740.6552 267.22945 1170.6487 1726.1778 + 3 1.5 304.02269 -1731.5171 695.08139 -2426.5985 -1475.0933 1.0085617 19.65517 19.65517 19.65517 7593.298 4211.0586 587.78095 2147.7766 2315.5387 + 4 2 296.33781 -1730.8409 677.51159 -2408.3525 -1423.0547 1.0085607 19.655177 19.655177 19.655177 7593.3056 4415.2029 810.45952 3112.3712 2779.3446 + 5 2.5 289.33007 -1730.2151 661.48994 -2391.705 -1404.514 1.0085592 19.655187 19.655187 19.655187 7593.3171 4199.798 803.74652 3819.7957 2941.1134 + 6 3 287.03927 -1730.0127 656.25252 -2386.2652 -1434.0533 1.0085571 19.6552 19.6552 19.6552 7593.3327 3485.4038 487.13812 4045.0696 2672.5372 + 7 3.5 290.72716 -1730.3934 664.68406 -2395.0774 -1512.1126 1.0085546 19.655217 19.655217 19.655217 7593.352 2341.0968 -110.64693 3682.8151 1971.0883 + 8 4 297.96981 -1731.1173 681.24282 -2412.3601 -1622.4535 1.0085516 19.655236 19.655236 19.655236 7593.374 989.82613 -846.51609 2800.403 981.23767 + 9 4.5 304.14027 -1731.7253 695.35022 -2427.0755 -1738.3239 1.0085485 19.655256 19.655256 19.655256 7593.3974 -271.0439 -1519.2957 1611.5846 -59.585005 + 10 5 305.25525 -1731.8906 697.89937 -2429.79 -1833.7871 1.0085454 19.655276 19.655276 19.655276 7593.4207 -1193.1299 -1957.4209 390.18187 -920.12298 + 11 5.5 300.11899 -1731.5867 686.15644 -2417.7431 -1893.2843 1.0085425 19.655295 19.655295 19.655295 7593.4428 -1671.5588 -2084.9475 -623.8573 -1460.1212 + 12 6 290.63228 -1731.0079 664.46714 -2395.475 -1914.9849 1.0085399 19.655313 19.655313 19.655313 7593.4628 -1760.226 -1933.3885 -1290.2837 -1661.2994 + 13 6.5 280.63716 -1730.389 641.61549 -2372.0045 -1907.8224 1.0085375 19.655328 19.655328 19.655328 7593.4805 -1610.8089 -1607.1663 -1588.6474 -1602.2075 + 14 7 274.32768 -1729.924 627.19024 -2357.1143 -1884.982 1.0085354 19.655341 19.655341 19.655341 7593.4961 -1382.9817 -1231.8723 -1585.6152 -1400.1564 + 15 7.5 274.75041 -1729.8343 628.15672 -2357.9911 -1856.8423 1.0085336 19.655353 19.655353 19.655353 7593.5097 -1172.8558 -903.48412 -1364.2562 -1146.8654 + 16 8 282.29701 -1730.2951 645.41038 -2375.7055 -1825.2199 1.008532 19.655363 19.655363 19.655363 7593.5217 -976.34951 -642.75455 -952.36673 -857.15693 + 17 8.5 293.79613 -1731.1665 671.7006 -2402.8671 -1781.6087 1.0085306 19.655373 19.655373 19.655373 7593.5325 -695.72628 -374.87298 -295.85645 -455.48524 + 18 9 303.58441 -1731.954 694.07937 -2426.0333 -1712.4947 1.0085292 19.655382 19.655382 19.655382 7593.5427 -198.84267 31.594961 694.38953 175.71394 + 19 9.5 306.6192 -1732.1617 701.01776 -2433.1795 -1610.2222 1.0085279 19.655391 19.655391 19.655391 7593.5531 588.67652 668.66754 2045.9306 1101.0915 + 20 10 301.53242 -1731.6935 689.38795 -2421.0814 -1482.5519 1.0085263 19.655401 19.655401 19.655401 7593.5651 1607.7073 1496.5579 3644.836 2249.7004 + 21 10.5 291.29843 -1730.8629 665.99016 -2396.853 -1353.7343 1.0085243 19.655414 19.655414 19.655414 7593.5802 2652.5442 2328.9889 5234.6393 3405.3908 + 22 11 281.36557 -1730.0697 643.28084 -2373.3505 -1256.2678 1.0085216 19.655431 19.655431 19.655431 7593.6 3432.1608 2907.8353 6494.9622 4278.3194 + 23 11.5 276.96393 -1729.6479 633.21745 -2362.8653 -1218.5734 1.0085182 19.655453 19.655453 19.655453 7593.6258 3684.0108 3013.0974 7147.4905 4614.8663 + 24 12 280.73309 -1729.8376 641.83483 -2371.6724 -1253.7458 1.0085139 19.655481 19.655481 19.655481 7593.6579 3291.4708 2559.368 7046.0532 4298.964 + 25 12.5 291.2409 -1730.5934 665.85863 -2396.4521 -1353.2683 1.0085089 19.655514 19.655514 19.655514 7593.696 2349.0282 1646.751 6225.562 3407.1137 + 26 13 303.37386 -1731.54 693.59799 -2425.138 -1489.4155 1.0085032 19.655551 19.655551 19.655551 7593.7389 1136.3369 534.34804 4888.1769 2186.2873 + 27 13.5 310.72951 -1732.2254 710.41508 -2442.6405 -1625.9762 1.0084971 19.65559 19.65559 19.65559 7593.7847 6.8290863 -460.89017 3332.2067 959.38187 + 28 14 308.60007 -1732.3555 705.54657 -2437.902 -1731.8609 1.0084908 19.655631 19.655631 19.655631 7593.832 -756.01266 -1090.1391 1859.549 4.4657643 + 29 14.5 296.02272 -1731.8523 676.79121 -2408.6435 -1791.319 1.0084846 19.655672 19.655672 19.655672 7593.8792 -1044.7292 -1260.7464 694.62302 -536.95086 + 30 15 276.32965 -1730.8616 631.76732 -2362.6289 -1807.3749 1.0084784 19.655712 19.655712 19.655712 7593.9257 -949.56248 -1052.6068 -70.433064 -690.86744 + 31 15.5 256.06415 -1729.7727 585.43469 -2315.2074 -1797.5247 1.0084723 19.655751 19.655751 19.655751 7593.9712 -688.66796 -664.66799 -481.92843 -611.75479 + 32 16 242.29969 -1729.0997 553.96525 -2283.065 -1782.8369 1.0084664 19.65579 19.65579 19.65579 7594.0159 -477.75789 -315.35229 -662.51086 -485.20701 + 33 16.5 239.31552 -1729.177 547.1426 -2276.3196 -1775.3032 1.0084606 19.655828 19.655828 19.655828 7594.0599 -404.68176 -135.55372 -709.2162 -416.48389 + 34 17 246.43915 -1729.9559 563.42922 -2293.3852 -1770.1728 1.0084548 19.655865 19.655865 19.655865 7594.1034 -376.43674 -99.582874 -613.35347 -363.12436 + 35 17.5 258.33911 -1731.0443 590.63588 -2321.6802 -1747.792 1.0084491 19.655902 19.655902 19.655902 7594.1463 -166.61899 -31.341469 -255.68972 -151.21673 + 36 18 267.57413 -1731.9269 611.74973 -2343.6767 -1684.1239 1.0084434 19.655939 19.655939 19.655939 7594.1891 465.64813 308.98346 520.2186 431.61673 + 37 18.5 268.04523 -1732.1958 612.8268 -2345.0226 -1564.7576 1.0084376 19.655977 19.655977 19.655977 7594.2324 1645.3726 1092.1929 1797.8379 1511.8011 + 38 19 257.7647 -1731.7025 589.32262 -2321.0251 -1395.5816 1.0084316 19.656016 19.656016 19.656016 7594.2779 3297.718 2307.2167 3499.5272 3034.8206 + 39 19.5 239.86038 -1730.6212 548.38831 -2279.0096 -1205.182 1.008425 19.656059 19.656059 19.656059 7594.3275 5142.5422 3727.1422 5362.7292 4744.1378 + 40 20 221.34666 -1729.426 506.06072 -2235.4868 -1037.1795 1.0084175 19.656107 19.656107 19.656107 7594.3838 6775.3693 4978.8027 6996.3612 6250.1777 + 41 20.5 209.91709 -1728.7005 479.92952 -2208.63 -934.65108 1.0084089 19.656163 19.656163 19.656163 7594.4487 7811.6066 5692.3274 8003.8974 7169.2771 + 42 21 210.123 -1728.8142 480.40028 -2209.2145 -923.16544 1.008399 19.656228 19.656228 19.656228 7594.5235 8036.0163 5659.8026 8125.9809 7273.9333 + 43 21.5 220.9426 -1729.7079 505.13694 -2234.8449 -1000.4688 1.0083877 19.656301 19.656301 19.656301 7594.6084 7483.8298 4926.214 7341.9046 6583.9828 + 44 22 236.18777 -1730.8751 539.99169 -2270.8668 -1137.9228 1.0083752 19.656382 19.656382 19.656382 7594.7025 6412.301 3772.219 5875.8074 5353.4424 + 45 22.5 247.69375 -1731.7018 566.29759 -2297.9993 -1293.3282 1.0083618 19.65647 19.65647 19.65647 7594.804 5181.6705 2596.179 4095.4978 3957.7824 + 46 23 249.28094 -1731.8452 569.92636 -2301.7716 -1428.1715 1.0083476 19.656562 19.656562 19.656562 7594.9109 4108.4642 1750.4018 2366.02 2741.6287 + 47 23.5 239.25449 -1731.2448 547.00307 -2278.2479 -1520.5968 1.0083328 19.656658 19.656658 19.656658 7595.0217 3354.6781 1414.3822 936.17809 1901.7462 + 48 24 220.96407 -1730.0656 505.18601 -2235.2516 -1570.2124 1.0083178 19.656755 19.656755 19.656755 7595.1351 2891.2845 1551.3209 -113.17148 1443.1446 + 49 24.5 201.58674 -1728.75 460.88399 -2189.634 -1593.8806 1.0083025 19.656855 19.656855 19.656855 7595.2505 2550.6782 1949.3945 -847.3488 1217.5746 + 50 25 189.11404 -1727.8893 432.36788 -2160.2572 -1613.6947 1.0082869 19.656956 19.656956 19.656956 7595.3677 2148.2608 2329.8521 -1385.3801 1030.911 + 51 25.5 188.49428 -1727.8871 430.95095 -2158.8381 -1642.3494 1.0082712 19.657058 19.657058 19.657058 7595.4862 1611.9745 2487.2031 -1782.5959 772.19391 + 52 26 199.06358 -1728.6712 455.11535 -2183.7865 -1674.0675 1.0082553 19.657162 19.657162 19.657162 7595.6058 1042.3413 2397.8016 -1961.3592 492.92792 + 53 26.5 214.96149 -1729.7453 491.46244 -2221.2077 -1686.6699 1.0082393 19.657265 19.657265 19.657265 7595.7261 668.56797 2233.5587 -1735.5703 388.85213 + 54 27 228.27378 -1730.5054 521.89807 -2252.4034 -1653.788 1.0082233 19.65737 19.65737 19.65737 7595.847 731.81336 2262.5476 -916.7575 692.53449 + 55 27.5 232.99172 -1730.5521 532.68461 -2263.2368 -1560.3355 1.0082071 19.657475 19.657475 19.657475 7595.9688 1359.5501 2689.6324 560.42842 1536.537 + 56 28 227.78753 -1729.8165 520.78637 -2250.6029 -1413.2793 1.0081907 19.657582 19.657582 19.657582 7596.0928 2485.1431 3526.241 2560.5727 2857.3189 + 57 28.5 216.52594 -1728.5942 495.0392 -2223.6334 -1242.6077 1.0081737 19.657692 19.657692 19.657692 7596.2207 3844.7306 4558.767 4756.9891 4386.8289 + 58 29 206.29211 -1727.4553 471.6418 -2199.0971 -1091.7801 1.0081559 19.657808 19.657808 19.657808 7596.3548 5056.9957 5430.1745 6726.5769 5737.9157 + 59 29.5 203.65842 -1726.9417 465.62043 -2192.5621 -1001.309 1.0081371 19.65793 19.65793 19.65793 7596.4967 5760.5868 5795.6038 8093.19 6549.7935 + 60 30 211.25152 -1727.1598 482.98039 -2210.1402 -993.43974 1.008117 19.65806 19.65806 19.65806 7596.6478 5750.0066 5469.0177 8648.9587 6622.661 + 61 30.5 226.91669 -1727.7615 518.79539 -2246.5569 -1065.9204 1.0080957 19.658199 19.658199 19.658199 7596.8081 5045.6819 4486.0456 8389.5097 5973.7457 + 62 31 245.58709 -1728.3711 561.48117 -2289.8523 -1196.5978 1.0080734 19.658344 19.658344 19.658344 7596.9766 3868.8556 3072.5347 7457.5695 4799.6533 + 63 31.5 261.62952 -1728.8288 598.15869 -2326.9874 -1353.3499 1.0080501 19.658495 19.658495 19.658495 7597.1518 2540.5717 1561.6377 6064.4918 3388.9004 + 64 32 270.33921 -1728.9339 618.07149 -2347.0054 -1504.0896 1.0080263 19.65865 19.65865 19.65865 7597.3318 1354.405 286.21319 4447.2621 2029.2934 + 65 32.5 269.5038 -1728.4073 616.16151 -2344.5689 -1626.4235 1.008002 19.658808 19.658808 19.658808 7597.5145 474.70476 -541.97242 2828.5154 920.41592 + 66 33 260.97786 -1727.2849 596.66881 -2323.9537 -1714.4244 1.0079776 19.658967 19.658967 19.658967 7597.6985 -98.928845 -909.25274 1356.374 116.06413 + 67 33.5 250.38245 -1725.9995 572.44472 -2298.4442 -1777.396 1.0079531 19.659126 19.659126 19.659126 7597.8828 -489.01266 -979.53887 77.04108 -463.83682 + 68 34 244.39934 -1725.0902 558.76565 -2283.8558 -1830.2394 1.0079288 19.659284 19.659284 19.659284 7598.0663 -841.15668 -984.94816 -1020.6383 -948.91438 + 69 34.5 247.296 -1724.8862 565.38823 -2290.2744 -1881.3039 1.0079046 19.659441 19.659441 19.659441 7598.2486 -1220.3963 -1087.1723 -1927.0841 -1411.5509 + 70 35 258.70014 -1725.3515 591.46129 -2316.8128 -1924.726 1.0078807 19.659597 19.659597 19.659597 7598.4289 -1554.0687 -1282.4777 -2560.9356 -1799.1607 + 71 35.5 273.82483 -1726.0777 626.04059 -2352.1183 -1941.8836 1.0078571 19.65975 19.65975 19.65975 7598.6068 -1656.3844 -1403.9469 -2781.8439 -1947.3917 + 72 36 286.05468 -1726.5298 654.00147 -2380.5313 -1911.4434 1.0078339 19.659901 19.659901 19.659901 7598.7819 -1322.0111 -1224.0384 -2459.7138 -1668.5878 + 73 36.5 290.43124 -1726.3409 664.00751 -2390.3484 -1822.5555 1.0078109 19.66005 19.66005 19.66005 7598.9548 -441.89138 -602.05318 -1560.606 -868.18352 + 74 37 286.15381 -1725.4686 654.2281 -2379.6967 -1683.9253 1.0077882 19.660198 19.660198 19.660198 7599.1265 918.09624 406.47193 -200.00818 374.85333 + 75 37.5 276.93363 -1724.2177 633.14817 -2357.3659 -1523.9159 1.0077653 19.660347 19.660347 19.660347 7599.2987 2513.0701 1539.9388 1368.9551 1807.3213 + 76 38 269.00581 -1723.1262 615.02295 -2338.1492 -1381.2299 1.0077422 19.660497 19.660497 19.660497 7599.4734 3993.7639 2431.0373 2829.7703 3084.8572 + 77 38.5 267.67997 -1722.6467 611.9917 -2334.6384 -1290.0843 1.0077184 19.660652 19.660652 19.660652 7599.6524 5028.9286 2771.8986 3907.6507 3902.826 + 78 39 274.47038 -1722.8117 627.51651 -2350.3282 -1267.5035 1.007694 19.660811 19.660811 19.660811 7599.8368 5419.8599 2453.7349 4450.2589 4107.9512 + 79 39.5 286.72093 -1723.2719 655.52471 -2378.7966 -1309.5206 1.0076688 19.660975 19.660975 19.660975 7600.027 5153.6843 1603.592 4441.4768 3732.9177 + 80 40 299.59481 -1723.6433 684.95801 -2408.6013 -1396.9874 1.0076429 19.661143 19.661143 19.661143 7600.2223 4376.0865 510.73431 3954.3465 2947.0558 + 81 40.5 308.52493 -1723.7175 705.37478 -2429.0923 -1505.3722 1.0076164 19.661315 19.661315 19.661315 7600.4217 3311.7005 -499.81937 3097.6311 1969.8374 + 82 41 310.85479 -1723.3685 710.70151 -2434.07 -1613.527 1.0075896 19.661489 19.661489 19.661489 7600.6239 2175.5293 -1186.7819 1984.0303 990.92591 + 83 41.5 306.69386 -1722.6283 701.18844 -2423.8168 -1709.5196 1.0075626 19.661665 19.661665 19.661665 7600.8275 1113.8315 -1464.8166 705.75364 118.25618 + 84 42 298.66564 -1721.7335 682.83368 -2404.5672 -1791.6012 1.0075356 19.661841 19.661841 19.661841 7601.0313 191.28013 -1410.3859 -671.7097 -630.27184 + 85 42.5 290.56777 -1720.8629 664.31967 -2385.1826 -1864.0383 1.0075087 19.662016 19.662016 19.662016 7601.2342 -585.18604 -1206.3151 -2083.1225 -1291.5412 + 86 43 286.04131 -1720.1754 653.97089 -2374.1463 -1931.5532 1.0074821 19.662189 19.662189 19.662189 7601.4353 -1229.3212 -1052.8545 -3437.9988 -1906.7248 + 87 43.5 287.32271 -1719.8934 656.90055 -2376.7939 -1994.0361 1.0074558 19.66236 19.66236 19.66236 7601.6338 -1740.1836 -1071.0757 -4607.2228 -2472.8274 + 88 44 293.93249 -1720.072 672.01235 -2392.0843 -2042.7125 1.0074299 19.662528 19.662528 19.662528 7601.8289 -2072.5191 -1237.452 -5420.6702 -2910.2138 + 89 44.5 302.44804 -1720.4604 691.4813 -2411.9417 -2061.3347 1.0074046 19.662693 19.662693 19.662693 7602.0199 -2132.3484 -1395.3885 -5696.0792 -3074.6054 + 90 45 308.11692 -1720.6535 704.44196 -2425.0955 -2033.435 1.0073799 19.662854 19.662854 19.662854 7602.2067 -1815.6877 -1349.0178 -5298.7313 -2821.1456 + 91 45.5 307.46778 -1720.3444 702.95784 -2423.3023 -1952.0845 1.0073556 19.663012 19.663012 19.663012 7602.3896 -1082.9546 -981.65332 -4205.8074 -2090.1384 + 92 46 300.32849 -1719.5029 686.63541 -2406.1383 -1826.5567 1.0073318 19.663167 19.663167 19.663167 7602.5696 -25.529838 -329.40046 -2541.6596 -965.52997 + 93 46.5 290.03964 -1718.4162 663.11221 -2381.5284 -1681.7845 1.0073081 19.663321 19.663321 19.663321 7602.7482 1125.6382 426.11466 -560.61955 330.37777 + 94 47 281.61831 -1717.5356 643.85867 -2361.3943 -1550.0825 1.0072844 19.663475 19.663475 19.663475 7602.9274 2068.1821 1040.749 1421.6884 1510.2065 + 95 47.5 278.9009 -1717.1693 637.64592 -2354.8153 -1459.0611 1.0072603 19.663632 19.663632 19.663632 7603.1086 2542.2942 1323.8671 3117.0636 2327.7416 + 96 48 282.55221 -1717.2663 645.99384 -2363.2602 -1422.2892 1.0072359 19.663791 19.663791 19.663791 7603.2931 2428.2253 1224.8086 4327.4998 2660.1779 + 97 48.5 290.22947 -1717.5166 663.54621 -2381.0628 -1437.3924 1.007211 19.663953 19.663953 19.663953 7603.4814 1774.0171 845.9278 4958.5578 2526.1676 + 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 + 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 + 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 +Loop time of 77.1321 on 1 procs for 100 steps with 768 atoms + +Performance: 0.056 ns/day, 428.512 hours/ns, 1.296 timesteps/s, 995.695 atom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 76.538 | 76.538 | 76.538 | 0.0 | 99.23 +Bond | 2.9093e-05 | 2.9093e-05 | 2.9093e-05 | 0.0 | 0.00 +Neigh | 0.055689 | 0.055689 | 0.055689 | 0.0 | 0.07 +Comm | 0.0063556 | 0.0063556 | 0.0063556 | 0.0 | 0.01 +Output | 0.2 | 0.2 | 0.2 | 0.0 | 0.26 +Modify | 0.33024 | 0.33024 | 0.33024 | 0.0 | 0.43 +Other | | 0.001285 | | | 0.00 + +Nlocal: 768 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6621 ave 6621 max 6621 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 215635 ave 215635 max 215635 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 215635 +Ave neighs/atom = 280.77474 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) + +[MBX] Total MBX fix/pair time= 77.968351 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.20001 0.20001 0.20001 11 0.26% +[MBX] UPDATE_XYZ : 0.025388 0.025388 0.025388 101 0.03% +[MBX] ACCUMULATE_F : 0.054656 0.054656 0.054656 505 0.07% +[MBX] E1B : 0.22778 0.22778 0.22778 101 0.29% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 4.4452 4.4452 4.4452 101 5.70% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 34.377 34.377 34.377 101 44.09% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.18357 0.18357 0.18357 101 0.24% +[MBX] DISP : 3.5664 3.5664 3.5664 101 4.57% +[MBX] DISP_PME : 1.3606 1.3606 1.3606 101 1.75% +[MBX] BUCK : 3.1319 3.1319 3.1319 202 4.02% +[MBX] ELE : 29.927 29.927 29.927 101 38.38% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.075807 0.075807 0.075807 11 0.10% +[MBX] UPDATE_XYZ_LOCAL : 0.028107 0.028107 0.028107 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.024601 0.024601 0.024601 404 0.03% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 2.6203 2.6203 2.6203 101 3.36% +[MBX] ELE_PERMDIP_PME : 0.915 0.915 0.915 101 1.17% +[MBX] ELE_DIPFIELD_REAL : 9.1779 9.1779 9.1779 1144 11.77% +[MBX] ELE_DIPFIELD_PME : 10.456 10.456 10.456 1144 13.41% +[MBX] ELE_GRAD_REAL : 2.5217 2.5217 2.5217 101 3.23% +[MBX] ELE_GRAD_PME : 3.0795 3.0795 3.0795 101 3.95% +[MBX] ELE_GRAD_FIN : 0.038735 0.038735 0.038735 101 0.05% +[MBX] ELE_PME_SETUP : 0.00013669 0.00013669 0.00013669 1346 0.00% +[MBX] ELE_PME_C : 1.8205 1.8205 1.8205 202 2.33% +[MBX] ELE_PME_D : 11.485 11.485 11.485 1245 14.73% +[MBX] ELE_PME_E : 1.1135 1.1135 1.1135 101 1.43% +[MBX] DISP_PME_SETUP : 0.10983 0.10983 0.10983 101 0.14% +[MBX] DISP_PME_E : 1.203 1.203 1.203 101 1.54% +[MBX] ELE_COMM_REVFOR : 0.012771 0.012771 0.012771 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00020336 0.00020336 0.00020336 11 0.00% +[MBX] ELE_COMM_REV : 0.00039576 0.00039576 0.00039576 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.00093697 0.00093697 0.00093697 11 0.00% +[MBX] ELE_COMM_FOR : 0.0085625 0.0085625 0.0085625 1234 0.01% +Total wall time: 0:01:17 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index e4495c25084..aa5fa540947 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -2,14 +2,14 @@ processors * * * map xyz -units real -atom_style full +units real +atom_style full boundary p p p read_data initial.data -group mof type 1 2 3 4 5 6 7 8 9 10 11 -group h2o type 12 13 +group mof type 1 2 3 4 5 6 7 8 9 10 11 +group h2o type 12 13 #molecule h2o H2Otip4p.txt ## Bonded styles ## bond_style harmonic @@ -104,11 +104,12 @@ angle_coeff 24 0.0 0.0 ## LJ ## #pair_style lj/cut/coul/long 20.0 -pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 # +pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 pair_modify tail yes ## MOF pair coefficients ## + pair_coeff 3 3 lj/cut 0.086000 3.399670 pair_coeff 3 4 lj/cut 0.086000 3.399670 pair_coeff 3 5 lj/cut 0.086000 3.399670 @@ -183,7 +184,7 @@ pair_coeff 2 2 lj/cut 0.015000 2.693187 #pair_coeff 13 13 lj/cut/tip4p/long 0.0 0.0 ## Mixed ## -pair_coeff 1 12 buck 168233.0 0.22 1470.0 +pair_coeff 1 12 buck 168233.0 0.22 1470.0 pair_coeff 1 13 lj/cut 0.000000 0.000000 pair_coeff 2 12 lj/cut 0.052705 2.926043 pair_coeff 2 13 lj/cut 0.000000 0.000000 @@ -196,7 +197,7 @@ pair_coeff 5 13 lj/cut 0.000000 0.000000 pair_coeff 6 12 lj/cut 0.142337 3.279285 pair_coeff 6 13 lj/cut 0.000000 0.000000 pair_coeff 7 12 lj/cut 0.197205 3.059233 -pair_coeff 7 13 buck 11292.0 0.296 597.0 +pair_coeff 7 13 buck 11292.0 0.296 597.0 pair_coeff 8 12 lj/cut 0.197205 3.059233 pair_coeff 8 13 lj/cut 0.000000 0.000000 pair_coeff 9 12 lj/cut 0.205032 3.337639 @@ -207,7 +208,7 @@ pair_coeff 11 12 lj/cut 0.052705 2.879271 pair_coeff 11 13 lj/cut 0.000000 0.000000 #MBX-water -pair_coeff * * mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json +pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json #coul exclude pair_coeff 1*11 1*11 coul/exclude diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index d2cf6ad0b54..df4036a1fdd 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -45,9 +45,8 @@ using namespace LAMMPS_NS; using namespace FixConst; -// TODO: change citation for fix style -static const char cite_fix_mbx[] = - "fix mbx command:\n\n" +static const char cite_pair_mbx[] = + "pair mbx command:\n\n" "@article{10.1063/5.0156036,\n" " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and " "Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" @@ -63,152 +62,175 @@ static const char cite_fix_mbx[] = /* ---------------------------------------------------------------------- */ +std::pair FixMBX::parse_dp1_range(const std::string& dp1_str) { + try { + size_t pos = 0; + int val = std::stoi(dp1_str, &pos); + if (pos == dp1_str.size()) { + // Single integer + if (val < 1) + throw std::invalid_argument("[MBX] Atom ID " + dp1_str + " in dp1 must be positive"); + return {val, val}; + } + } catch (...) { + // Not a single integer, try to parse as range + } + + // Try to parse as a range (e.g., "1*11") + size_t star = dp1_str.find('*'); + if (star == std::string::npos) + throw std::invalid_argument("[MBX] Invalid dp1 format: " + dp1_str); + + std::string start_str = dp1_str.substr(0, star); + std::string end_str = dp1_str.substr(star + 1); + int start = 0, end = 0; + try { + size_t spos = 0, epos = 0; + start = std::stoi(start_str, &spos); + end = std::stoi(end_str, &epos); + + if (spos != start_str.size() || epos != end_str.size()) + throw std::invalid_argument("Non-integer characters found in range"); + } catch (...) { + throw std::invalid_argument("[MBX] Invalid integers in dp1 range: " + dp1_str); + } + if (start < 1 || end < start) + throw std::invalid_argument("[MBX] Invalid range values for dp1: " + dp1_str); -MBXParseResult FixMBX::reportFailure(const std::string& msg) { - // std::cerr << "[MBX] " << msg << std::endl; - error->all(FLERR, ("[MBX] " + msg).c_str()); - return {false, msg}; + return {start, end}; } -MBXParseResult FixMBX::test_MBX_fix_parsing(int narg, char **arg) { + +bool FixMBX::validateMBXFixParameters(int narg, char **arg) { if (narg < 2) - return reportFailure("Input line too short"); + error->all(FLERR, ("[MBX] Input line too short")); int num_monomers = 0; try { num_monomers = std::stoi(arg[0]); } catch (...) { - return reportFailure("num_monomers is not a valid integer: " + std::string(arg[0])); + error->all(FLERR, ("[MBX] num_monomers is not a valid integer: " + std::string(arg[0]))); } if (num_monomers < 1) - return reportFailure("num_monomers must be positive"); + error->all(FLERR, ("[MBX] num_monomers must be positive")); std::map mbx_atom_id_mapping; // atom ID mapping for all monomers int input_validation_index = 1; // part of arg currently being validated // Lambda to check dp1 monomer syntax - auto check_external_dp1 = [&](int n_atoms, char **current_monomer_atoms) -> MBXParseResult { + auto check_external_dp1 = [&](int n_atoms, char **current_monomer_atoms) -> bool { if (n_atoms != 1) - return reportFailure("Wrong number of arguments for dp1: expected 1, got " + std::to_string(n_atoms)); + error->all(FLERR, ("[MBX] Wrong number of arguments for dp1: expected 1, got " + std::to_string(n_atoms))); const std::string atom_id_str = current_monomer_atoms[0]; - // dp1 can have either a single atom ID or a range like 1*10 - bool is_single_atom_ID = true; - int at = 0; + + int start_index, end_index; try { - size_t pos = 0; - at = std::stoi(atom_id_str, &pos); - if (pos != atom_id_str.size()) - throw std::invalid_argument("Non-integer characters found"); - } catch (...) { - is_single_atom_ID = false; + std::tie(start_index, end_index) = parse_dp1_range(atom_id_str); + } catch (const std::exception& e) { + error->all(FLERR, e.what()); } + if (start_index < 1 || end_index < start_index) + error->all(FLERR, ("[MBX] Invalid range values for dp1: " + atom_id_str)); - if (is_single_atom_ID) { - if (at < 1) - return reportFailure("Atom ID " + atom_id_str + " must be positive"); + for (int at = start_index; at <= end_index; ++at) { if (mbx_atom_id_mapping.count(at)) - return reportFailure("Duplicate atom ID found across monomers: " + std::to_string(at)); + error->all(FLERR, ("[MBX] Already defined atom IDs found in dp1: " + std::to_string(at))); mbx_atom_id_mapping[at] = "X"; - } else { - size_t star = atom_id_str.find('*'); - if (star == std::string::npos) - return reportFailure("Invalid format for dp1: " + atom_id_str); - std::string start_str = atom_id_str.substr(0, star); - std::string end_str = atom_id_str.substr(star + 1); - int start = 0, end = 0; - try { - start = std::stoi(start_str); - end = std::stoi(end_str); - } catch (...) { - return reportFailure("Invalid integers in range for dp1: " + atom_id_str); - } - if (start < 1 || end < start) return reportFailure("Invalid range values for dp1: " + atom_id_str); - - for (int at = start; at <= end; ++at) { - if (mbx_atom_id_mapping.count(at)) - return reportFailure("Already defined atom IDs found in dp1: " + std::to_string(at)); - mbx_atom_id_mapping[at] = "X"; - } } - return {true, "OK"}; + return true; }; // Lambda to check syntax of a monomer with n_atoms and atom IDs in current_monomer - auto check_monomer_syntax = [&](int n_atoms, char **current_monomer) -> MBXParseResult { + auto check_monomer_syntax = [&](int n_atoms, char **current_monomer) -> bool { std::string current_monomer_name = current_monomer[0]; std::vector current_monomer_atoms; + for (int i = 1; i <= n_atoms; ++i) current_monomer_atoms.push_back(current_monomer[i]); - std::vector monomer_atom_ids; + std::vector expected_monomer_atom_ids; + try { - add_monomer_atom_types(const_cast(current_monomer_name.c_str()), monomer_atom_ids); + add_monomer_atom_types(const_cast(current_monomer_name.c_str()), expected_monomer_atom_ids); } catch (const std::exception& e) { - return reportFailure(e.what()); + error->all(FLERR, ("[MBX] Invalid monomer name " + current_monomer_name)); } + if (current_monomer_atoms.size() != n_atoms) - return reportFailure("Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + std::to_string(current_monomer_atoms.size())); - if (current_monomer_name == "dp1") + error->all(FLERR, ("[MBX] Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + std::to_string(current_monomer_atoms.size()))); + + if (current_monomer_name == "dp1") return check_external_dp1(n_atoms, ¤t_monomer[1]); + std::vector atom_ids; - for (size_t i = 0; i < monomer_atom_ids.size(); ++i) { + for (size_t i = 0; i < expected_monomer_atom_ids.size(); ++i) { int at = 0; try { at = std::stoi(current_monomer_atoms[i]); } catch (...) { - return reportFailure("Atom ID " + current_monomer_atoms[i] + " is not a valid integer"); + error->all(FLERR, ("[MBX] Atom ID " + current_monomer_atoms[i] + " is not a valid integer")); } - if (at < 1) return reportFailure("Atom ID " + current_monomer_atoms[i] + " must be positive"); + if (at < 1) error->all(FLERR, ("[MBX] Atom ID " + current_monomer_atoms[i] + " must be positive")); atom_ids.push_back(at); } + std::set unique_atom_ids(atom_ids.begin(), atom_ids.end()); - std::set unique_monomer_atom_ids(monomer_atom_ids.begin(), monomer_atom_ids.end()); + std::set unique_monomer_atom_ids(expected_monomer_atom_ids.begin(), expected_monomer_atom_ids.end()); if (unique_atom_ids.size() < unique_monomer_atom_ids.size()) - return reportFailure("Wrong number of unique atom IDs in " + current_monomer_name + ": expected " + std::to_string(unique_monomer_atom_ids.size()) + ", got " + std::to_string(unique_atom_ids.size())); + error->all(FLERR, ("[MBX] Wrong number of unique atom IDs in " + current_monomer_name + ": expected " + std::to_string(unique_monomer_atom_ids.size()) + ", got " + std::to_string(unique_atom_ids.size()))); std::map atom_mapping; + + // check that atom ID mapping is consistent for (size_t i = 0; i < atom_ids.size(); ++i) { int at = atom_ids[i]; - if (!atom_mapping.count(at)) atom_mapping[at] = monomer_atom_ids[i]; - else if (atom_mapping[at] != monomer_atom_ids[i]){ + if (!atom_mapping.count(at)) // first time seeing this atom ID + atom_mapping[at] = expected_monomer_atom_ids[i]; + else if (atom_mapping[at] != expected_monomer_atom_ids[i]){ // inconsistent mapping std::string monomer_atom_ids_string = ""; - for (const auto& mat : monomer_atom_ids) { + for (const auto& mat : expected_monomer_atom_ids) { monomer_atom_ids_string += mat + " "; } std::string atom_ids_string = ""; for (const auto& at2 : atom_ids) { atom_ids_string += std::to_string(at2) + " "; } - return reportFailure("Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + monomer_atom_ids_string + "but got " + atom_ids_string); + error->all(FLERR, ("[MBX] Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + monomer_atom_ids_string + "but got " + atom_ids_string)); } - if (mbx_atom_id_mapping.count(at)) - return reportFailure("Already defined atom IDs found in " + current_monomer_name + ": " + std::to_string(at)); + if (mbx_atom_id_mapping.count(at)) // atom ID already defined in another monomer + error->all(FLERR, ("[MBX] Already defined atom IDs found in " + current_monomer_name + ": " + std::to_string(at))); } + + int minimum_index = *std::min_element(atom_ids.begin(), atom_ids.end()); int maximum_index = *std::max_element(atom_ids.begin(), atom_ids.end()); for (int i = minimum_index; i <= maximum_index; ++i) { if (std::find(atom_ids.begin(), atom_ids.end(), i) == atom_ids.end()) - return reportFailure("Atom IDs must be contiguous in " + current_monomer_name + ". Missing " + std::to_string(i)); + error->all(FLERR, ("[MBX] Atom IDs must be contiguous in " + current_monomer_name + ". Missing " + std::to_string(i))); } - for (const auto& kv : atom_mapping) mbx_atom_id_mapping[kv.first] = kv.second; - return {true, "OK"}; + for (const auto& kv : atom_mapping) // transfer monomer mapping to global mapping + mbx_atom_id_mapping[kv.first] = kv.second; + return true; }; + // validate each monomer for (int monomer_index = 0; monomer_index < num_monomers; ++monomer_index) { if (input_validation_index >= narg) - return reportFailure("Not enough arguments to read a monomer name"); + error->all(FLERR, ("[MBX] Not enough arguments to read a monomer name")); std::string monomer_name = arg[input_validation_index]; int num_atoms = 0; + + // ensure monomer name is valid and get number of atoms try { bool is_ext = false; num_atoms = get_num_atoms_per_monomer(const_cast(monomer_name.c_str()), is_ext); } catch (const std::exception& e) { - return reportFailure("Invalid monomer name " + monomer_name); + error->all(FLERR, ("[MBX] Invalid monomer name " + monomer_name)); } if (input_validation_index + num_atoms >= narg) - return reportFailure("Not enough arguments to read monomer atoms for " + monomer_name); - MBXParseResult result = check_monomer_syntax(num_atoms, &arg[input_validation_index]); - if (!result.success) return result; + error->all(FLERR, ("[MBX] Not enough arguments to read monomer atoms for " + monomer_name)); + + check_monomer_syntax(num_atoms, &arg[input_validation_index]); input_validation_index += num_atoms + 1; } @@ -217,36 +239,30 @@ MBXParseResult FixMBX::test_MBX_fix_parsing(int narg, char **arg) { while (input_validation_index < narg) { if (strcmp(arg[input_validation_index], "json") == 0) { if (input_validation_index + 1 >= narg) - return reportFailure("Not enough arguments to read json filename"); + error->all(FLERR, ("[MBX] Not enough arguments to read json filename")); input_validation_index += 2; } else if (strcmp(arg[input_validation_index], "print/settings") == 0) { input_validation_index += 1; - } else if (strcmp(arg[input_validation_index], "print/dipoles") == 0) { + } else if (strcmp(arg[input_validation_index], "print/dipoles") == 0) { // dipoles are now always printed by default input_validation_index += 1; } else if (strcmp(arg[input_validation_index], "aspc/reset") == 0) { if (input_validation_index + 1 >= narg) - return reportFailure("Not enough arguments to read aspc/reset value"); + error->all(FLERR, ("[MBX] Not enough arguments to read aspc/reset value")); int aspc_reset = 0; try { aspc_reset = std::stoi(arg[input_validation_index + 1]); } catch (...) { - return reportFailure("aspc/reset value is not a valid integer"); + error->all(FLERR, ("[MBX] aspc/reset value is not a valid integer")); } if (aspc_reset < 1) - return reportFailure("aspc/reset value must be positive"); + error->all(FLERR, ("[MBX] aspc/reset value must be positive")); input_validation_index += 2; } else { - return reportFailure(std::string("Unknown keyword: ") + arg[input_validation_index]); + error->all(FLERR, ("[MBX] Unknown keyword: " + std::string(arg[input_validation_index]))); } } - - // if (input_validation_index != narg) { - // std::ostringstream oss; - // for (int i = input_validation_index; i < narg; ++i) oss << arg[i] << " "; - // return reportFailure("Extra arguments at end of input line: " + oss.str()); - // } - return {true, "OK"}; + return true; } @@ -260,7 +276,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer // json arg = specifies the name of the MBX json configuration file, such as mbx.json - if (lmp->citeme) lmp->citeme->add(cite_fix_mbx); + if (lmp->citeme) + lmp->citeme->add(cite_pair_mbx); me = comm->me; nprocs = comm->nprocs; @@ -268,8 +285,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // // validate input arguments - MBXParseResult validation_result = test_MBX_fix_parsing(narg - 3, &arg[3]); - if (validation_result.success == true) { + bool validation_result = validateMBXFixParameters(narg - 3, &arg[3]); + if (validation_result) { fprintf(stderr, "MBX fix input validation successful.\n"); } @@ -319,25 +336,40 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) error->all(FLERR, "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); - // TODO add dp1 handling + if (current_monomer_name == "dp1") { + // dp1 can either by a single atom ID or a range of IDs in the form "1*11" + int start, end; + try { + + std::tie(start, end) = parse_dp1_range(std::string(arg[iarg++])); + } catch (const std::exception& e) { + error->all(FLERR, e.what()); + } - // find min and max atom type index in the mapping - for (int j = 0; j < current_n_atoms; j++) { - int current_index = utils::inumeric(FLERR, arg[iarg + j], false, lmp); - if (current_index < current_lower_index) - current_lower_index = current_index; - if (current_index > current_higher_index) - current_higher_index = current_index; + lower_atom_type_index_in_mol[i] = start; + higher_atom_type_index_in_mol[i] = end; - lower_atom_type_index_in_mol[i] = current_lower_index; - higher_atom_type_index_in_mol[i] = current_higher_index; - } + order_in_mol[i][0] = start; // only one atom in dp1 - for (int j = 0; j < current_n_atoms; j++) { - order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + } else { // handling all other monomers + // find min and max atom type index in the mapping + for (int j = 0; j < current_n_atoms; j++) { + int current_index = utils::inumeric(FLERR, arg[iarg + j], false, lmp); + if (current_index < current_lower_index) + current_lower_index = current_index; + if (current_index > current_higher_index) + current_higher_index = current_index; + + lower_atom_type_index_in_mol[i] = current_lower_index; + higher_atom_type_index_in_mol[i] = current_higher_index; + } + + for (int j = 0; j < current_n_atoms; j++) { + order_in_mol[i][j] = utils::inumeric(FLERR, arg[iarg++], false, lmp); + } } } - + // process remaining optional keywords @@ -345,7 +377,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) use_json = 0; json_file = NULL; print_settings = 0; - print_dipoles = 1; + print_dipoles = 1; // dipoles are now always printed by default aspc_step_reset = 1000; while (iarg < narg) { @@ -414,7 +446,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) pair_mbx = nullptr; pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); - if (!pair_mbx) error->all(FLERR, "[MBX] Pair mbx is missing"); + if (!pair_mbx) + error->all(FLERR, "[MBX] Pair mbx is missing"); ptr_mbx = NULL; @@ -1503,6 +1536,20 @@ void FixMBX::mbx_init() // } // } + Pair* pairstyles_coullong = force->pair_match(".*coul/long.*", 0); + Pair* pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); + Pair* pairstyles_coulexclude = force->pair_match("coul/exclude", 0); + + if (!pairstyles_coulexclude && mbx_num_ext > 0) + error->warning(FLERR, "[MBX] dp1 monomers present, but coul/exclude pair style not found. If using special_bonds, please include coul/exclude: "); + + if (pairstyles_coulcut) { + error->warning(FLERR, "[MBX] Incompatible coul/cut pair style: coulombic interactions should be handled internally by MBX: "); + } + if (pairstyles_coullong) { + error->warning(FLERR, "[MBX] Incompatible coul/long pair style: coulombic interactions should be handled internally by MBX: "); + } + mbxt_stop(MBXT_INIT); } @@ -1598,7 +1645,7 @@ void FixMBX::mbx_init_local() tagint anchor = tag[i]; - // TODO fix this if monomer becomes too lurge + // TODO fix this if monomer becomes too large int amap[_MAX_ATOMS_PER_MONOMER]; bool add_monomer = true; for (int j = 1; j < na; ++j) { diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index aded7ddfb3b..fc47b5d1d78 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -160,8 +160,7 @@ class FixMBX : public Fix { void mbxt_write_summary(); void mbxt_print_time(const char *, int, double *); - MBXParseResult reportFailure(const std::string& msg); - MBXParseResult test_MBX_fix_parsing(int narg, char **arg); + bool validateMBXFixParameters(int narg, char **arg); int aspc_order; int aspc_num_hist; @@ -205,6 +204,7 @@ class FixMBX : public Fix { int get_num_atoms_per_monomer(char *, bool &); int get_include_monomer(char *, int, bool &, bool &); void add_monomer_atom_types(char *, std::vector &); + std::pair parse_dp1_range(const std::string &); virtual int pack_forward_comm(int, int *, double *, int, int *); virtual void unpack_forward_comm(int, int, double *); From 3d41f7dc1287cf48efbe78aad8c44f135950d3f4 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 22 Sep 2025 23:31:53 -0700 Subject: [PATCH 038/113] Added MBX dipole example --- .../PACKAGES/mbx/256h2o_dipole/in.mbx_h2o | 58 + .../PACKAGES/mbx/256h2o_dipole/initial.data | 2333 +++++++++++++++++ .../256h2o_dipole/log.22Sep25.256h2o.g++.1 | 317 +++ examples/PACKAGES/mbx/256h2o_dipole/mbx.json | 21 + 4 files changed, 2729 insertions(+) create mode 100644 examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o create mode 100644 examples/PACKAGES/mbx/256h2o_dipole/initial.data create mode 100644 examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/256h2o_dipole/mbx.json diff --git a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o new file mode 100644 index 00000000000..9d34fd12c75 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o @@ -0,0 +1,58 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o_dipole/initial.data b/examples/PACKAGES/mbx/256h2o_dipole/initial.data new file mode 100644 index 00000000000..9ff98887cc7 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o_dipole/initial.data @@ -0,0 +1,2333 @@ +LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real + +768 atoms +2 atom types +512 bonds +1 bond types +256 angles +1 angle types + +0.00033828338625596643 19.655502780867728 xlo xhi +0.00033828338625596643 19.655502780867728 ylo yhi +0.00033828338625596643 19.655502780867728 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 1 0 0 +2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 1 0 0 +3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 1 0 0 +4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 1 0 1 +5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 1 0 1 +6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 1 0 1 +7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 1 +8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 1 +9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 1 +10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 1 0 +11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 1 0 +12 4 2 0.5564 15.834959646499327 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OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + reading velocities ... + 768 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 512 bonds + reading angles ... + 256 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.027 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 + 1 0.5 305.62977 -1731.7842 698.75562 -2430.5398 -1604.5002 1.0085626 19.655165 19.655165 19.655165 7593.2912 3138.8379 -41.775139 351.11127 1149.3914 + 2 1 307.94828 -1731.9039 704.05639 -2435.9603 -1540.7285 1.0085626 19.655165 19.655165 19.655165 7593.2917 3740.8128 267.38876 1170.8154 1726.339 + 3 1.5 304.02378 -1731.5147 695.08387 -2426.5986 -1475.0425 1.0085624 19.655166 19.655166 19.655166 7593.2928 4211.487 588.21423 2148.2314 2315.9776 + 4 2 296.3398 -1730.8363 677.51614 -2408.3524 -1422.9523 1.0085622 19.655168 19.655168 19.655168 7593.2947 4416.0674 811.33489 3113.2929 2780.2317 + 5 2.5 289.33292 -1730.2083 661.49644 -2391.7047 -1404.3418 1.0085618 19.65517 19.65517 19.65517 7593.2976 4201.258 805.22737 3821.3587 2942.6147 + 6 3 287.0428 -1730.0043 656.26058 -2386.2649 -1433.7989 1.0085613 19.655173 19.655173 19.655173 7593.3015 3487.5716 489.3409 4047.3976 2674.77 + 7 3.5 290.73119 -1730.3843 664.6933 -2395.0776 -1511.774 1.0085606 19.655178 19.655178 19.655178 7593.3063 2343.9941 -107.69746 3685.9313 1974.076 + 8 4 297.97423 -1731.1082 681.25292 -2412.3612 -1622.0422 1.0085599 19.655182 19.655182 19.655182 7593.3118 993.35598 -842.91784 2804.1965 984.87822 + 9 4.5 304.14494 -1731.7165 695.3609 -2427.0774 -1737.8652 1.0085591 19.655187 19.655187 19.655187 7593.3177 -267.10169 -1515.2753 1615.8072 -55.523267 + 10 5 305.26002 -1731.8818 697.91028 -2429.7921 -1833.3177 1.0085584 19.655192 19.655192 19.655192 7593.3235 -1189.0954 -1953.3078 394.47793 -915.9751 + 11 5.5 300.12367 -1731.5775 686.16713 -2417.7446 -1892.8469 1.0085576 19.655197 19.655197 19.655197 7593.329 -1667.8067 -2081.1276 -619.89483 -1456.2764 + 12 6 290.63656 -1730.9982 664.47694 -2395.4751 -1914.6218 1.008557 19.655202 19.655202 19.655202 7593.334 -1757.1247 -1930.2368 -1287.045 -1658.1355 + 13 6.5 280.64064 -1730.3794 641.62345 -2372.0029 -1907.5679 1.0085564 19.655205 19.655205 19.655205 7593.3385 -1608.6551 -1604.9813 -1586.4395 -1600.0253 + 14 7 274.32978 -1729.9159 627.19506 -2357.111 -1884.857 1.0085558 19.655209 19.655209 19.655209 7593.3424 -1381.9485 -1230.8256 -1584.6129 -1399.129 + 15 7.5 274.75047 -1729.8294 628.15687 -2357.9863 -1856.8501 1.0085554 19.655212 19.655212 19.655212 7593.3458 -1172.959 -903.58816 -1364.4705 -1147.0059 + 16 8 282.29442 -1730.2951 645.40446 -2375.6996 -1825.3457 1.008555 19.655214 19.655214 19.655214 7593.3488 -977.44206 -643.85668 -953.63857 -858.31244 + 17 8.5 293.79065 -1731.1727 671.68806 -2402.8608 -1781.8203 1.0085546 19.655217 19.655217 19.655217 7593.3515 -697.51191 -376.66995 -297.8692 -457.35035 + 18 9 303.57648 -1731.9671 694.06124 -2426.0284 -1712.7454 1.0085543 19.655219 19.655219 19.655219 7593.3541 -200.89893 29.53272 692.08679 173.57353 + 19 9.5 306.60985 -1732.1815 700.99638 -2433.1779 -1610.4528 1.0085539 19.655221 19.655221 19.655221 7593.3567 586.87388 666.87431 2043.902 1099.2167 + 20 10 301.52253 -1731.7191 689.36532 -2421.0844 -1482.6944 1.0085535 19.655224 19.655224 19.655224 7593.3597 1606.7532 1495.6374 3643.7265 2248.7057 + 21 10.5 291.28801 -1730.8937 665.96633 -2396.86 -1353.7171 1.008553 19.655227 19.655227 19.655227 7593.3635 2653.0654 2329.5701 5235.1277 3405.9211 + 22 11 281.35379 -1730.1055 643.25392 -2373.3594 -1256.0245 1.0085524 19.655231 19.655231 19.655231 7593.3684 3434.736 2910.4969 6497.6771 4280.97 + 23 11.5 276.94977 -1729.6894 633.18509 -2362.8745 -1218.055 1.0085515 19.655237 19.655237 19.655237 7593.3749 3689.069 3018.2617 7152.8935 4620.0747 + 24 12 280.71601 -1729.8861 641.79576 -2371.6818 -1252.9313 1.0085505 19.655244 19.655244 19.655244 7593.3829 3299.192 2567.2073 7054.3368 4306.912 + 25 12.5 291.22102 -1730.6505 665.81318 -2396.4637 -1352.1728 1.0085492 19.655252 19.655252 19.655252 7593.3925 2359.2764 1657.1233 6236.5744 3417.658 + 26 13 303.35169 -1731.6071 693.5473 -2425.1544 -1488.0914 1.0085478 19.655261 19.655261 19.655261 7593.4032 1148.6477 546.78858 4901.404 2198.9468 + 27 13.5 310.70541 -1732.303 710.35997 -2442.663 -1624.5068 1.0085462 19.655271 19.655271 19.655271 7593.4147 20.469788 -447.11387 3346.8377 973.39787 + 28 14 308.57397 -1732.4431 705.4869 -2437.93 -1730.3506 1.0085447 19.655281 19.655281 19.655281 7593.4265 -741.95167 -1075.9382 1874.5759 18.895345 + 29 14.5 295.9942 -1731.9492 676.72601 -2408.6753 -1789.8798 1.0085431 19.655292 19.655292 19.655292 7593.4383 -1031.2162 -1247.0949 708.979 -523.1107 + 30 15 276.29813 -1730.9677 631.69524 -2362.663 -1806.1121 1.0085416 19.655302 19.655302 19.655302 7593.45 -937.50277 -1040.4137 -57.730541 -678.54902 + 31 15.5 256.02887 -1729.8892 585.35402 -2315.2432 -1796.5221 1.00854 19.655311 19.655311 19.655311 7593.4614 -678.77299 -654.65297 -471.64645 -601.69081 + 32 16 242.25941 -1729.2288 553.87316 -2283.102 -1782.1453 1.0085385 19.655321 19.655321 19.655321 7593.4726 -470.44884 -307.94322 -655.10225 -477.83144 + 33 16.5 239.26812 -1729.3219 547.03424 -2276.3562 -1774.9349 1.0085371 19.655331 19.655331 19.655331 7593.4837 -400.03825 -130.83494 -704.76891 -411.8807 + 34 17 246.38197 -1730.1208 563.29849 -2293.4193 -1770.1004 1.0085356 19.65534 19.65534 19.65534 7593.4946 -374.19277 -97.269865 -611.57105 -361.01123 + 35 17.5 258.27016 -1731.2334 590.47823 -2321.7117 -1747.956 1.0085342 19.655349 19.655349 19.655349 7593.5054 -166.21266 -30.850062 -255.94681 -151.00318 + 36 18 267.49355 -1732.1442 611.5655 -2343.7097 -1684.4393 1.0085328 19.655359 19.655359 19.655359 7593.5161 465.00829 308.47582 518.82215 430.76875 + 37 18.5 267.95561 -1732.4441 612.62191 -2345.066 -1565.1195 1.0085313 19.655368 19.655368 19.655368 7593.527 1644.658 1091.6824 1796.4076 1510.916 + 38 19 257.66967 -1731.9833 589.10535 -2321.0886 -1395.868 1.0085298 19.655378 19.655378 19.655378 7593.5384 3298.0454 2307.8278 3499.3254 3035.0662 + 39 19.5 239.76223 -1730.935 548.1639 -2279.0989 -1205.2569 1.0085282 19.655389 19.655389 19.655389 7593.5509 5145.138 3730.0837 5365.1166 4746.7795 + 40 20 221.24455 -1729.7727 505.82729 -2235.6 -1036.9051 1.0085263 19.655401 19.655401 19.655401 7593.565 6781.4557 4985.2606 7002.6636 6256.46 + 41 20.5 209.80702 -1729.0807 479.67787 -2208.7586 -933.90485 1.0085241 19.655415 19.655415 19.655415 7593.5813 7822.2454 5703.3147 8015.2436 7180.2679 + 42 21 209.99926 -1729.2308 480.11738 -2209.3482 -921.86776 1.0085216 19.655431 19.655431 19.655431 7593.6 8051.8665 5675.9599 8143.0664 7290.2976 + 43 21.5 220.80014 -1730.1668 504.81124 -2234.978 -998.60538 1.0085188 19.655449 19.655449 19.655449 7593.6213 7504.9925 4947.6333 7364.7983 6605.8081 + 44 22 236.02422 -1731.3847 539.61776 -2271.0025 -1135.5586 1.0085157 19.65547 19.65547 19.65547 7593.6449 6438.2252 3798.35 5903.8382 5380.1378 + 45 22.5 247.50994 -1732.2714 565.87734 -2298.1487 -1290.6029 1.0085123 19.655492 19.655492 19.655492 7593.6703 5211.2009 2625.8532 4127.3222 3988.1254 + 46 23 249.08008 -1732.4818 569.46713 -2301.949 -1425.2771 1.0085087 19.655515 19.655515 19.655515 7593.6971 4140.0062 1782.0103 2399.8348 2773.9504 + 47 23.5 239.04113 -1731.9521 546.51527 -2278.4674 -1517.7485 1.008505 19.655539 19.655539 19.655539 7593.7249 3386.4215 1446.1246 969.98387 1934.1767 + 48 24 220.74272 -1730.8443 504.67996 -2235.5242 -1567.6124 1.0085013 19.655563 19.655563 19.655563 7593.7534 2921.5284 1581.461 -81.242417 1473.9157 + 49 24.5 201.35919 -1729.5995 460.36375 -2189.9633 -1591.691 1.0084974 19.655588 19.655588 19.655588 7593.7823 2578.045 1976.5107 -818.80158 1245.2514 + 50 25 188.87618 -1728.8099 431.82408 -2160.634 -1612.0142 1.0084935 19.655614 19.655614 19.655614 7593.8117 2171.8963 2353.056 -1361.1277 1054.6082 + 51 25.5 188.23533 -1728.8819 430.35891 -2159.2408 -1641.2084 1.0084896 19.655639 19.655639 19.655639 7593.8415 1631.6 2506.2393 -1762.901 791.64609 + 52 26 198.76965 -1729.7477 454.44334 -2184.1911 -1673.4439 1.0084856 19.655665 19.655665 19.655665 7593.8715 1058.1467 2412.9836 -1945.9535 508.39226 + 53 26.5 214.62257 -1730.915 490.68757 -2221.6026 -1686.5101 1.0084816 19.655691 19.655691 19.655691 7593.9018 681.07468 2245.5774 -1723.8007 400.95046 + 54 27 227.8898 -1731.7806 521.02019 -2252.8008 -1654.0231 1.0084775 19.655718 19.655718 19.655718 7593.9321 741.76289 2272.2786 -907.73878 702.1009 + 55 27.5 232.57362 -1731.9424 531.72872 -2263.6711 -1560.8792 1.0084735 19.655744 19.655744 19.655744 7593.9627 1367.8996 2698.0653 567.79459 1544.5865 + 56 28 227.35181 -1731.3261 519.7902 -2251.1163 -1414.0107 1.0084693 19.655771 19.655771 19.655771 7593.9938 2493.1166 3534.5606 2567.7275 2865.1349 + 57 28.5 216.08497 -1730.2224 494.03103 -2224.2534 -1243.353 1.0084651 19.655799 19.655799 19.655799 7594.026 3853.9687 4568.4911 4765.7449 4396.0682 + 58 29 205.84545 -1729.1987 470.6206 -2199.8193 -1092.3101 1.0084606 19.655828 19.655828 19.655828 7594.0596 5069.5314 5443.186 6739.1003 5750.6059 + 59 29.5 203.19122 -1728.7984 464.5523 -2193.3507 -1001.3698 1.0084559 19.655858 19.655858 19.655858 7594.0953 5778.6304 5813.9448 8111.6658 6568.0803 + 60 30 210.74162 -1729.1342 481.81463 -2210.9489 -992.81127 1.0084508 19.655891 19.655891 19.655891 7594.1332 5775.5056 5494.4802 8675.081 6648.3556 + 61 30.5 226.34445 -1729.8659 517.48708 -2247.353 -1064.4784 1.0084455 19.655926 19.655926 19.655926 7594.1734 5079.7855 4519.7026 8424.0256 6007.8379 + 62 31 244.94125 -1730.6229 560.00459 -2290.6275 -1194.3514 1.0084399 19.655962 19.655962 19.655962 7594.2157 3911.485 3114.4498 7500.1034 4842.0127 + 63 31.5 260.90962 -1731.2459 596.5128 -2327.7587 -1350.4452 1.008434 19.656 19.656 19.656 7594.2597 2590.338 1610.6819 6113.7043 3438.2414 + 64 32 269.55753 -1731.5309 616.28433 -2347.8152 -1500.795 1.008428 19.656039 19.656039 19.656039 7594.3049 1408.8093 340.11617 4500.9655 2083.297 + 65 32.5 268.6828 -1731.1933 614.28447 -2345.4777 -1623.0758 1.0084219 19.656079 19.656079 19.656079 7594.3508 530.70319 -486.18215 2884.0134 976.17816 + 66 33 260.13939 -1730.2625 594.75183 -2325.0143 -1711.3571 1.0084158 19.656119 19.656119 19.656119 7594.397 -44.248615 -854.55821 1410.8874 170.69351 + 67 33.5 249.53399 -1729.1667 570.50491 -2299.6716 -1774.867 1.0084096 19.656159 19.656159 19.656159 7594.4433 -437.84872 -928.2486 128.24739 -412.61664 + 68 34 243.52641 -1728.4444 556.76987 -2285.2143 -1828.3938 1.0084035 19.656198 19.656198 19.656198 7594.4895 -794.75006 -938.26787 -974.22299 -902.41364 + 69 34.5 246.36599 -1728.4286 563.26197 -2291.6906 -1880.1808 1.0083974 19.656238 19.656238 19.656238 7594.5354 -1179.0106 -1045.261 -1886.0825 -1370.118 + 70 35 257.67725 -1729.0892 589.12269 -2318.2118 -1924.3085 1.0083914 19.656277 19.656277 19.656277 7594.5807 -1517.4931 -1244.8677 -2525.3101 -1762.557 + 71 35.5 272.6891 -1730.0232 623.44399 -2353.4671 -1942.1614 1.0083855 19.656316 19.656316 19.656316 7594.6255 -1624.4459 -1370.1876 -2751.2668 -1915.3001 + 72 36 284.81413 -1730.6964 651.16523 -2381.8616 -1912.4297 1.0083796 19.656354 19.656354 19.656354 7594.6696 -1294.6852 -1193.9885 -2433.6612 -1640.7783 + 73 36.5 289.11928 -1730.7379 661.008 -2391.7459 -1824.2636 1.0083738 19.656391 19.656391 19.656391 7594.7131 -419.15128 -575.73855 -1538.2824 -844.39073 + 74 37 284.81234 -1730.0981 651.16113 -2381.2592 -1686.2978 1.0083681 19.656429 19.656429 19.656429 7594.7564 936.7769 429.48194 -179.92152 395.44577 + 75 37.5 275.58979 -1729.0748 630.07579 -2359.1506 -1526.7706 1.0083623 19.656466 19.656466 19.656466 7594.7998 2529.1835 1561.1674 1389.0601 1826.4703 + 76 38 267.65509 -1728.2021 611.93483 -2340.1369 -1384.2324 1.0083565 19.656504 19.656504 19.656504 7594.8438 4009.9998 2453.4323 2852.9369 3105.4563 + 77 38.5 266.28784 -1727.9339 608.80891 -2336.7428 -1292.8056 1.0083505 19.656543 19.656543 19.656543 7594.8889 5048.8702 2799.3567 3937.0883 3928.4384 + 78 39 272.99281 -1728.3094 624.13836 -2352.4478 -1269.533 1.0083443 19.656583 19.656583 19.656583 7594.9354 5447.1789 2489.9938 4488.5699 4141.9142 + 79 39.5 285.12835 -1728.9884 651.88362 -2380.8721 -1310.5862 1.0083379 19.656624 19.656624 19.656624 7594.9833 5191.185 1651.0138 4489.9581 3777.3856 + 80 40 297.88365 -1729.5917 681.04583 -2410.6376 -1397.027 1.0083314 19.656667 19.656667 19.656667 7595.0325 4424.8147 569.67697 4012.7519 3002.4145 + 81 40.5 306.71544 -1729.9098 701.23778 -2431.1476 -1504.5386 1.0083247 19.65671 19.65671 19.65671 7595.0827 3370.8091 -431.23667 3164.3813 2034.6513 + 82 41 308.98201 -1729.8123 706.41979 -2436.2321 -1612.1351 1.008318 19.656754 19.656754 19.656754 7595.1337 2242.5476 -1112.0634 2056.6629 1062.3824 + 83 41.5 304.79332 -1729.3255 696.84326 -2426.1688 -1707.9571 1.0083112 19.656799 19.656799 19.656799 7595.185 1185.4614 -1388.1754 781.44798 192.9113 + 84 42 296.75933 -1728.68 678.47532 -2407.1553 -1790.2466 1.0083043 19.656843 19.656843 19.656843 7595.2364 264.077 -1335.8251 -595.68735 -555.81181 + 85 42.5 288.65811 -1728.0533 659.95365 -2388.007 -1863.1908 1.0082975 19.656887 19.656887 19.656887 7595.2876 -514.22146 -1136.6369 -2009.1061 -1219.9881 + 86 43 284.10859 -1727.6058 649.55216 -2377.158 -1931.41 1.0082908 19.656931 19.656931 19.656931 7595.3384 -1162.5049 -989.33089 -3367.8115 -1839.8824 + 87 43.5 285.32742 -1727.5616 652.33874 -2379.9003 -1994.6843 1.0082841 19.656974 19.656974 19.656974 7595.3886 -1678.9845 -1013.4484 -4542.0277 -2411.4869 + 88 44 291.83208 -1727.9784 667.21023 -2395.1887 -2044.1947 1.0082776 19.657017 19.657017 19.657017 7595.4379 -2017.8685 -1184.8644 -5361.27 -2854.6676 + 89 44.5 300.22295 -1728.6092 686.39412 -2415.0033 -2063.7104 1.0082712 19.657058 19.657058 19.657058 7595.4862 -2085.0056 -1347.267 -5643.1296 -3025.1341 + 90 45 305.78705 -1729.0503 699.11521 -2428.1655 -2036.8115 1.0082649 19.657099 19.657099 19.657099 7595.5335 -1776.5244 -1305.5257 -5252.8601 -2778.3034 + 91 45.5 305.08632 -1728.9929 697.51316 -2426.5061 -1956.5685 1.0082588 19.657139 19.657139 19.657139 7595.5798 -1052.6896 -943.27363 -4167.291 -2054.4181 + 92 46 297.95467 -1728.4015 681.20819 -2409.6097 -1832.1569 1.0082527 19.657178 19.657178 19.657178 7595.6254 -3.9560276 -296.03234 -2509.9217 -936.63668 + 93 46.5 287.70504 -1727.5573 657.77466 -2385.3319 -1688.3097 1.0082467 19.657218 19.657218 19.657218 7595.6707 1140.6845 455.99614 -533.78064 354.30002 + 94 47 279.30807 -1726.9069 638.57682 -2365.4837 -1557.1173 1.0082407 19.657257 19.657257 19.657257 7595.7162 2081.044 1070.342 1446.8124 1532.7328 + 95 47.5 276.56396 -1726.7596 632.30302 -2359.0626 -1466.046 1.0082346 19.657296 19.657296 19.657296 7595.7621 2558.9456 1357.3371 3144.2535 2353.5121 + 96 48 280.13349 -1727.0709 640.46397 -2367.5348 -1428.6853 1.0082284 19.657337 19.657337 19.657337 7595.8089 2454.7459 1265.912 4360.044 2693.5673 + 97 48.5 287.69887 -1727.5398 657.76056 -2385.3003 -1442.8169 1.008222 19.657378 19.657378 19.657378 7595.8566 1814.9979 896.87905 4998.7724 2570.2164 + 98 49 295.70324 -1727.9207 676.0608 -2403.9815 -1495.186 1.0082156 19.65742 19.65742 19.65742 7595.9052 807.32553 444.24375 5051.1341 2100.9011 + 99 49.5 300.96205 -1728.1427 688.0839 -2416.2266 -1568.3508 1.008209 19.657462 19.657462 19.657462 7595.9545 -355.48215 103.46669 4579.3214 1442.4353 + 100 50 301.42236 -1728.1291 689.1363 -2417.2654 -1646.4219 1.0082024 19.657505 19.657505 19.657505 7596.0043 -1475.8313 -9.9646791 3698.4833 737.56245 +Loop time of 78.0275 on 1 procs for 100 steps with 768 atoms + +Performance: 0.055 ns/day, 433.486 hours/ns, 1.282 timesteps/s, 984.269 atom-step/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 77.417 | 77.417 | 77.417 | 0.0 | 99.22 +Bond | 2.8956e-05 | 2.8956e-05 | 2.8956e-05 | 0.0 | 0.00 +Neigh | 0.056451 | 0.056451 | 0.056451 | 0.0 | 0.07 +Comm | 0.0066908 | 0.0066908 | 0.0066908 | 0.0 | 0.01 +Output | 0.20267 | 0.20267 | 0.20267 | 0.0 | 0.26 +Modify | 0.34279 | 0.34279 | 0.34279 | 0.0 | 0.44 +Other | | 0.001424 | | | 0.00 + +Nlocal: 768 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6629 ave 6629 max 6629 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 215859 ave 215859 max 215859 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 215859 +Ave neighs/atom = 281.06641 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) + +[MBX] Total MBX fix/pair time= 78.873951 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.20665 0.20665 0.20665 11 0.26% +[MBX] UPDATE_XYZ : 0.026905 0.026905 0.026905 101 0.03% +[MBX] ACCUMULATE_F : 0.055597 0.055597 0.055597 505 0.07% +[MBX] E1B : 0.23633 0.23633 0.23633 101 0.30% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 4.6424 4.6424 4.6424 101 5.89% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 34.244 34.244 34.244 101 43.42% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.18602 0.18602 0.18602 101 0.24% +[MBX] DISP : 3.6396 3.6396 3.6396 101 4.61% +[MBX] DISP_PME : 1.3769 1.3769 1.3769 101 1.75% +[MBX] BUCK : 3.2189 3.2189 3.2189 202 4.08% +[MBX] ELE : 30.571 30.571 30.571 101 38.76% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.069541 0.069541 0.069541 11 0.09% +[MBX] UPDATE_XYZ_LOCAL : 0.029231 0.029231 0.029231 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.025707 0.025707 0.025707 404 0.03% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 2.6903 2.6903 2.6903 101 3.41% +[MBX] ELE_PERMDIP_PME : 0.93048 0.93048 0.93048 101 1.18% +[MBX] ELE_DIPFIELD_REAL : 9.3533 9.3533 9.3533 1144 11.86% +[MBX] ELE_DIPFIELD_PME : 10.677 10.677 10.677 1144 13.54% +[MBX] ELE_GRAD_REAL : 2.6006 2.6006 2.6006 101 3.30% +[MBX] ELE_GRAD_PME : 3.1374 3.1374 3.1374 101 3.98% +[MBX] ELE_GRAD_FIN : 0.04039 0.04039 0.04039 101 0.05% +[MBX] ELE_PME_SETUP : 0.00018229 0.00018229 0.00018229 1346 0.00% +[MBX] ELE_PME_C : 1.8515 1.8515 1.8515 202 2.35% +[MBX] ELE_PME_D : 11.727 11.727 11.727 1245 14.87% +[MBX] ELE_PME_E : 1.1354 1.1354 1.1354 101 1.44% +[MBX] DISP_PME_SETUP : 0.1127 0.1127 0.1127 101 0.14% +[MBX] DISP_PME_E : 1.2154 1.2154 1.2154 101 1.54% +[MBX] ELE_COMM_REVFOR : 0.013736 0.013736 0.013736 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00020417 0.00020417 0.00020417 11 0.00% +[MBX] ELE_COMM_REV : 0.00061194 0.00061194 0.00061194 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.00093796 0.00093796 0.00093796 11 0.00% +[MBX] ELE_COMM_FOR : 0.0090424 0.0090424 0.0090424 1234 0.01% +Total wall time: 0:01:18 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/mbx.json b/examples/PACKAGES/mbx/256h2o_dipole/mbx.json new file mode 100644 index 00000000000..bba72b3cd19 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o_dipole/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + From ae11df616773c9ecf2b61ab44350eccb8350ba60 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 22 Sep 2025 23:53:09 -0700 Subject: [PATCH 039/113] Modified MBX_dipoles example frequency --- .../PACKAGES/mbx/256h2o_dipole/in.mbx_h2o | 2 +- .../256h2o_dipole/log.22Sep25.256h2o.g++.1 | 300 +++++++++--------- 2 files changed, 151 insertions(+), 151 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o index 9d34fd12c75..70d4e23f77b 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o +++ b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o @@ -34,7 +34,7 @@ variable eind equal c_mbx[8] variable eele equal c_mbx[9] variable etot equal c_mbx[10] -fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 velocity all create 298 428459 rot yes dist gaussian velocity all zero linear diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 index 4fc9cc7ff55..bd03039c464 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 @@ -31,8 +31,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.027 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds #read_restart restart.old pair_style mbx 9.0 @@ -62,7 +62,7 @@ variable eind equal c_mbx[8] variable eele equal c_mbx[9] variable etot equal c_mbx[10] -fix 1 all npt temp 298 298 200 iso 1.0 1.0 2000 +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 velocity all create 298 428459 rot yes dist gaussian velocity all zero linear @@ -123,131 +123,131 @@ For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 - 1 0.5 305.62977 -1731.7842 698.75562 -2430.5398 -1604.5002 1.0085626 19.655165 19.655165 19.655165 7593.2912 3138.8379 -41.775139 351.11127 1149.3914 - 2 1 307.94828 -1731.9039 704.05639 -2435.9603 -1540.7285 1.0085626 19.655165 19.655165 19.655165 7593.2917 3740.8128 267.38876 1170.8154 1726.339 - 3 1.5 304.02378 -1731.5147 695.08387 -2426.5986 -1475.0425 1.0085624 19.655166 19.655166 19.655166 7593.2928 4211.487 588.21423 2148.2314 2315.9776 - 4 2 296.3398 -1730.8363 677.51614 -2408.3524 -1422.9523 1.0085622 19.655168 19.655168 19.655168 7593.2947 4416.0674 811.33489 3113.2929 2780.2317 - 5 2.5 289.33292 -1730.2083 661.49644 -2391.7047 -1404.3418 1.0085618 19.65517 19.65517 19.65517 7593.2976 4201.258 805.22737 3821.3587 2942.6147 - 6 3 287.0428 -1730.0043 656.26058 -2386.2649 -1433.7989 1.0085613 19.655173 19.655173 19.655173 7593.3015 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303.58441 -1731.954 694.07937 -2426.0333 -1712.4947 1.0085292 19.655382 19.655382 19.655382 7593.5427 -198.84267 31.594961 694.38953 175.71394 + 19 9.5 306.6192 -1732.1617 701.01776 -2433.1795 -1610.2222 1.0085279 19.655391 19.655391 19.655391 7593.5531 588.67652 668.66754 2045.9306 1101.0915 + 20 10 301.53242 -1731.6935 689.38795 -2421.0814 -1482.5519 1.0085263 19.655401 19.655401 19.655401 7593.5651 1607.7073 1496.5579 3644.836 2249.7004 + 21 10.5 291.29843 -1730.8629 665.99016 -2396.853 -1353.7343 1.0085243 19.655414 19.655414 19.655414 7593.5802 2652.5442 2328.9889 5234.6393 3405.3908 + 22 11 281.36557 -1730.0697 643.28084 -2373.3505 -1256.2678 1.0085216 19.655431 19.655431 19.655431 7593.6 3432.1608 2907.8353 6494.9622 4278.3194 + 23 11.5 276.96393 -1729.6479 633.21745 -2362.8653 -1218.5734 1.0085182 19.655453 19.655453 19.655453 7593.6258 3684.0108 3013.0974 7147.4905 4614.8663 + 24 12 280.73309 -1729.8376 641.83483 -2371.6724 -1253.7458 1.0085139 19.655481 19.655481 19.655481 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1.0077184 19.660652 19.660652 19.660652 7599.6524 5028.9286 2771.8986 3907.6507 3902.826 + 78 39 274.47038 -1722.8117 627.51651 -2350.3282 -1267.5035 1.007694 19.660811 19.660811 19.660811 7599.8368 5419.8599 2453.7349 4450.2589 4107.9512 + 79 39.5 286.72093 -1723.2719 655.52471 -2378.7966 -1309.5206 1.0076688 19.660975 19.660975 19.660975 7600.027 5153.6843 1603.592 4441.4768 3732.9177 + 80 40 299.59481 -1723.6433 684.95801 -2408.6013 -1396.9874 1.0076429 19.661143 19.661143 19.661143 7600.2223 4376.0865 510.73431 3954.3465 2947.0558 + 81 40.5 308.52493 -1723.7175 705.37478 -2429.0923 -1505.3722 1.0076164 19.661315 19.661315 19.661315 7600.4217 3311.7005 -499.81937 3097.6311 1969.8374 + 82 41 310.85479 -1723.3685 710.70151 -2434.07 -1613.527 1.0075896 19.661489 19.661489 19.661489 7600.6239 2175.5293 -1186.7819 1984.0303 990.92591 + 83 41.5 306.69386 -1722.6283 701.18844 -2423.8168 -1709.5196 1.0075626 19.661665 19.661665 19.661665 7600.8275 1113.8315 -1464.8166 705.75364 118.25618 + 84 42 298.66564 -1721.7335 682.83368 -2404.5672 -1791.6012 1.0075356 19.661841 19.661841 19.661841 7601.0313 191.28013 -1410.3859 -671.7097 -630.27184 + 85 42.5 290.56777 -1720.8629 664.31967 -2385.1826 -1864.0383 1.0075087 19.662016 19.662016 19.662016 7601.2342 -585.18604 -1206.3151 -2083.1225 -1291.5412 + 86 43 286.04131 -1720.1754 653.97089 -2374.1463 -1931.5532 1.0074821 19.662189 19.662189 19.662189 7601.4353 -1229.3212 -1052.8545 -3437.9988 -1906.7248 + 87 43.5 287.32271 -1719.8934 656.90055 -2376.7939 -1994.0361 1.0074558 19.66236 19.66236 19.66236 7601.6338 -1740.1836 -1071.0757 -4607.2228 -2472.8274 + 88 44 293.93249 -1720.072 672.01235 -2392.0843 -2042.7125 1.0074299 19.662528 19.662528 19.662528 7601.8289 -2072.5191 -1237.452 -5420.6702 -2910.2138 + 89 44.5 302.44804 -1720.4604 691.4813 -2411.9417 -2061.3347 1.0074046 19.662693 19.662693 19.662693 7602.0199 -2132.3484 -1395.3885 -5696.0792 -3074.6054 + 90 45 308.11692 -1720.6535 704.44196 -2425.0955 -2033.435 1.0073799 19.662854 19.662854 19.662854 7602.2067 -1815.6877 -1349.0178 -5298.7313 -2821.1456 + 91 45.5 307.46778 -1720.3444 702.95784 -2423.3023 -1952.0845 1.0073556 19.663012 19.663012 19.663012 7602.3896 -1082.9546 -981.65332 -4205.8074 -2090.1384 + 92 46 300.32849 -1719.5029 686.63541 -2406.1383 -1826.5567 1.0073318 19.663167 19.663167 19.663167 7602.5696 -25.529838 -329.40046 -2541.6596 -965.52997 + 93 46.5 290.03964 -1718.4162 663.11221 -2381.5284 -1681.7845 1.0073081 19.663321 19.663321 19.663321 7602.7482 1125.6382 426.11466 -560.61955 330.37777 + 94 47 281.61831 -1717.5356 643.85867 -2361.3943 -1550.0825 1.0072844 19.663475 19.663475 19.663475 7602.9274 2068.1821 1040.749 1421.6884 1510.2065 + 95 47.5 278.9009 -1717.1693 637.64592 -2354.8153 -1459.0611 1.0072603 19.663632 19.663632 19.663632 7603.1086 2542.2942 1323.8671 3117.0636 2327.7416 + 96 48 282.55221 -1717.2663 645.99384 -2363.2602 -1422.2892 1.0072359 19.663791 19.663791 19.663791 7603.2931 2428.2253 1224.8086 4327.4998 2660.1779 + 97 48.5 290.22947 -1717.5166 663.54621 -2381.0628 -1437.3924 1.007211 19.663953 19.663953 19.663953 7603.4814 1774.0171 845.9278 4958.5578 2526.1676 + 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 + 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 + 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 +Loop time of 77.1897 on 1 procs for 100 steps with 768 atoms -Performance: 0.055 ns/day, 433.486 hours/ns, 1.282 timesteps/s, 984.269 atom-step/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.056 ns/day, 428.831 hours/ns, 1.296 timesteps/s, 994.952 atom-step/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 77.417 | 77.417 | 77.417 | 0.0 | 99.22 -Bond | 2.8956e-05 | 2.8956e-05 | 2.8956e-05 | 0.0 | 0.00 -Neigh | 0.056451 | 0.056451 | 0.056451 | 0.0 | 0.07 -Comm | 0.0066908 | 0.0066908 | 0.0066908 | 0.0 | 0.01 -Output | 0.20267 | 0.20267 | 0.20267 | 0.0 | 0.26 -Modify | 0.34279 | 0.34279 | 0.34279 | 0.0 | 0.44 -Other | | 0.001424 | | | 0.00 +Pair | 76.515 | 76.515 | 76.515 | 0.0 | 99.13 +Bond | 4.1471e-05 | 4.1471e-05 | 4.1471e-05 | 0.0 | 0.00 +Neigh | 0.056549 | 0.056549 | 0.056549 | 0.0 | 0.07 +Comm | 0.0080948 | 0.0080948 | 0.0080948 | 0.0 | 0.01 +Output | 0.23073 | 0.23073 | 0.23073 | 0.0 | 0.30 +Modify | 0.37738 | 0.37738 | 0.37738 | 0.0 | 0.49 +Other | | 0.001475 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6629 ave 6629 max 6629 min +Nghost: 6621 ave 6621 max 6621 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 215859 ave 215859 max 215859 min +Neighs: 215635 ave 215635 max 215635 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 215859 -Ave neighs/atom = 281.06641 +Total # of neighbors = 215635 +Ave neighs/atom = 280.77474 Ave special neighs/atom = 2 Neighbor list builds = 10 Dangerous builds = 0 @@ -267,51 +267,51 @@ WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) WARNING: Angles are defined but no angle style is set (src/force.cpp:203) WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -[MBX] Total MBX fix/pair time= 78.873951 seconds +[MBX] Total MBX fix/pair time= 78.052089 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.20665 0.20665 0.20665 11 0.26% -[MBX] UPDATE_XYZ : 0.026905 0.026905 0.026905 101 0.03% -[MBX] ACCUMULATE_F : 0.055597 0.055597 0.055597 505 0.07% -[MBX] E1B : 0.23633 0.23633 0.23633 101 0.30% +[MBX] INIT : 0.22941 0.22941 0.22941 11 0.29% +[MBX] UPDATE_XYZ : 0.025449 0.025449 0.025449 101 0.03% +[MBX] ACCUMULATE_F : 0.054919 0.054919 0.054919 505 0.07% +[MBX] E1B : 0.22607 0.22607 0.22607 101 0.29% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.6424 4.6424 4.6424 101 5.89% +[MBX] E2B_GHOST : 4.5118 4.5118 4.5118 101 5.78% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 34.244 34.244 34.244 101 43.42% +[MBX] E3B_GHOST : 33.404 33.404 33.404 101 42.80% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18602 0.18602 0.18602 101 0.24% -[MBX] DISP : 3.6396 3.6396 3.6396 101 4.61% -[MBX] DISP_PME : 1.3769 1.3769 1.3769 101 1.75% -[MBX] BUCK : 3.2189 3.2189 3.2189 202 4.08% -[MBX] ELE : 30.571 30.571 30.571 101 38.76% +[MBX] E4B_GHOST : 0.18378 0.18378 0.18378 101 0.24% +[MBX] DISP : 3.6456 3.6456 3.6456 101 4.67% +[MBX] DISP_PME : 1.3792 1.3792 1.3792 101 1.77% +[MBX] BUCK : 3.2411 3.2411 3.2411 202 4.15% +[MBX] ELE : 30.64 30.64 30.64 101 39.26% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.069541 0.069541 0.069541 11 0.09% -[MBX] UPDATE_XYZ_LOCAL : 0.029231 0.029231 0.029231 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.025707 0.025707 0.025707 404 0.03% +[MBX] INIT_LOCAL : 0.072208 0.072208 0.072208 11 0.09% +[MBX] UPDATE_XYZ_LOCAL : 0.028395 0.028395 0.028395 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.023774 0.023774 0.023774 404 0.03% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.6903 2.6903 2.6903 101 3.41% -[MBX] ELE_PERMDIP_PME : 0.93048 0.93048 0.93048 101 1.18% -[MBX] ELE_DIPFIELD_REAL : 9.3533 9.3533 9.3533 1144 11.86% -[MBX] ELE_DIPFIELD_PME : 10.677 10.677 10.677 1144 13.54% -[MBX] ELE_GRAD_REAL : 2.6006 2.6006 2.6006 101 3.30% -[MBX] ELE_GRAD_PME : 3.1374 3.1374 3.1374 101 3.98% -[MBX] ELE_GRAD_FIN : 0.04039 0.04039 0.04039 101 0.05% -[MBX] ELE_PME_SETUP : 0.00018229 0.00018229 0.00018229 1346 0.00% -[MBX] ELE_PME_C : 1.8515 1.8515 1.8515 202 2.35% -[MBX] ELE_PME_D : 11.727 11.727 11.727 1245 14.87% -[MBX] ELE_PME_E : 1.1354 1.1354 1.1354 101 1.44% -[MBX] DISP_PME_SETUP : 0.1127 0.1127 0.1127 101 0.14% -[MBX] DISP_PME_E : 1.2154 1.2154 1.2154 101 1.54% -[MBX] ELE_COMM_REVFOR : 0.013736 0.013736 0.013736 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00020417 0.00020417 0.00020417 11 0.00% -[MBX] ELE_COMM_REV : 0.00061194 0.00061194 0.00061194 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.00093796 0.00093796 0.00093796 11 0.00% -[MBX] ELE_COMM_FOR : 0.0090424 0.0090424 0.0090424 1234 0.01% +[MBX] ELE_PERMDIP_REAL : 2.6132 2.6132 2.6132 101 3.35% +[MBX] ELE_PERMDIP_PME : 0.94312 0.94312 0.94312 101 1.21% +[MBX] ELE_DIPFIELD_REAL : 9.4176 9.4176 9.4176 1144 12.07% +[MBX] ELE_DIPFIELD_PME : 10.721 10.721 10.721 1144 13.74% +[MBX] ELE_GRAD_REAL : 2.5326 2.5326 2.5326 101 3.24% +[MBX] ELE_GRAD_PME : 3.158 3.158 3.158 101 4.05% +[MBX] ELE_GRAD_FIN : 0.038086 0.038086 0.038086 101 0.05% +[MBX] ELE_PME_SETUP : 0.00013829 0.00013829 0.00013829 1346 0.00% +[MBX] ELE_PME_C : 1.8767 1.8767 1.8767 202 2.40% +[MBX] ELE_PME_D : 11.781 11.781 11.781 1245 15.09% +[MBX] ELE_PME_E : 1.1351 1.1351 1.1351 101 1.45% +[MBX] DISP_PME_SETUP : 0.112 0.112 0.112 101 0.14% +[MBX] DISP_PME_E : 1.2186 1.2186 1.2186 101 1.56% +[MBX] ELE_COMM_REVFOR : 0.012958 0.012958 0.012958 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00021339 0.00021339 0.00021339 11 0.00% +[MBX] ELE_COMM_REV : 0.00039992 0.00039992 0.00039992 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.0009395 0.0009395 0.0009395 11 0.00% +[MBX] ELE_COMM_FOR : 0.0087059 0.0087059 0.0087059 1234 0.01% Total wall time: 0:01:18 From 0d8eb79a0d81d7a741054cc5ee3689fb9367287d Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 23 Sep 2025 00:35:48 -0700 Subject: [PATCH 040/113] MBX clang-format --- doc/src/Packages_details.rst | 2 +- doc/src/pair_mbx.rst | 14 +-- src/MBX/fix_MBX.cpp | 186 ++++++++++++++++++----------------- src/MBX/fix_MBX.h | 6 +- src/MBX/pair_mbx.cpp | 12 +-- 5 files changed, 107 insertions(+), 113 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index dda73405351..2d3e2bbcd9d 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1525,7 +1525,7 @@ For more information on MBX, see the `MBX library `_ **Authors:** The `MBX library `_ is developed by the Paesani group at the University of California, San Diego. Major contributors -include: Marc Riera and Ethan Bull-Vulpe. +include: Marc Riera, Christopher Knight, and Ethan Bull-Vulpe. .. versionadded:: 01October2025 diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index b8c0c049d15..bf85dee1204 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -76,9 +76,11 @@ such as :doc:`lj/cut `. This has been used to simulate MB-pol water within host frameworks such as metal-organic frameworks (MOFs) and carbon nanotubes (CNTs). Do note that all electrostatics must be -computed within MBX, so the :doc:`coul/exclude ` pair_style -should usually be applied on the non-MB-nrg molecules. See -``examples/PACKAGES/mbx`` for a complete hybrid example. +computed within MBX, so when using `special_bonds` the +:doc:`coul/exclude ` pair_style should usually be applied +on the non-MB-nrg molecules. See the warning below for more details about +using `special_bonds` with MBX `dp1`. See ``examples/PACKAGES/mbx`` for +a complete hybrid example. If you have questions not answered by this documentation, please @@ -142,9 +144,9 @@ The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. If this file is not provided, the fix will attempt to use a default configuration. -The *print/settings* argument will print the MBX settings to the LAMMPS -logfile at the start of the simulation. This is used for debugging and -ensuring that the correct settings are being applied. +The *print/settings* argument optionally will print the MBX settings to the LAMMPS +logfile at the start of the simulation. This is optionally used for debugging and +ensuring that the settings are being correctly applied. Restrictions diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index df4036a1fdd..fa261a5585d 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -62,7 +62,8 @@ static const char cite_pair_mbx[] = /* ---------------------------------------------------------------------- */ -std::pair FixMBX::parse_dp1_range(const std::string& dp1_str) { +std::pair FixMBX::parse_dp1_range(const std::string &dp1_str) +{ try { size_t pos = 0; int val = std::stoi(dp1_str, &pos); @@ -100,10 +101,9 @@ std::pair FixMBX::parse_dp1_range(const std::string& dp1_str) { return {start, end}; } - -bool FixMBX::validateMBXFixParameters(int narg, char **arg) { - if (narg < 2) - error->all(FLERR, ("[MBX] Input line too short")); +bool FixMBX::validateMBXFixParameters(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR, ("[MBX] Input line too short")); int num_monomers = 0; try { @@ -111,24 +111,24 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { } catch (...) { error->all(FLERR, ("[MBX] num_monomers is not a valid integer: " + std::string(arg[0]))); } - if (num_monomers < 1) - error->all(FLERR, ("[MBX] num_monomers must be positive")); + if (num_monomers < 1) error->all(FLERR, ("[MBX] num_monomers must be positive")); - std::map mbx_atom_id_mapping; // atom ID mapping for all monomers + std::map mbx_atom_id_mapping; // atom ID mapping for all monomers - int input_validation_index = 1; // part of arg currently being validated + int input_validation_index = 1; // part of arg currently being validated // Lambda to check dp1 monomer syntax auto check_external_dp1 = [&](int n_atoms, char **current_monomer_atoms) -> bool { if (n_atoms != 1) - error->all(FLERR, ("[MBX] Wrong number of arguments for dp1: expected 1, got " + std::to_string(n_atoms))); + error->all( + FLERR, + ("[MBX] Wrong number of arguments for dp1: expected 1, got " + std::to_string(n_atoms))); const std::string atom_id_str = current_monomer_atoms[0]; - int start_index, end_index; try { std::tie(start_index, end_index) = parse_dp1_range(atom_id_str); - } catch (const std::exception& e) { + } catch (const std::exception &e) { error->all(FLERR, e.what()); } if (start_index < 1 || end_index < start_index) @@ -147,21 +147,22 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { std::string current_monomer_name = current_monomer[0]; std::vector current_monomer_atoms; - for (int i = 1; i <= n_atoms; ++i) - current_monomer_atoms.push_back(current_monomer[i]); + for (int i = 1; i <= n_atoms; ++i) current_monomer_atoms.push_back(current_monomer[i]); std::vector expected_monomer_atom_ids; try { - add_monomer_atom_types(const_cast(current_monomer_name.c_str()), expected_monomer_atom_ids); - } catch (const std::exception& e) { + add_monomer_atom_types(const_cast(current_monomer_name.c_str()), + expected_monomer_atom_ids); + } catch (const std::exception &e) { error->all(FLERR, ("[MBX] Invalid monomer name " + current_monomer_name)); } if (current_monomer_atoms.size() != n_atoms) - error->all(FLERR, ("[MBX] Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + std::to_string(current_monomer_atoms.size()))); - - if (current_monomer_name == "dp1") - return check_external_dp1(n_atoms, ¤t_monomer[1]); + error->all(FLERR, + ("[MBX] Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + + std::to_string(current_monomer_atoms.size()))); + + if (current_monomer_name == "dp1") return check_external_dp1(n_atoms, ¤t_monomer[1]); std::vector atom_ids; for (size_t i = 0; i < expected_monomer_atom_ids.size(); ++i) { @@ -169,46 +170,53 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { try { at = std::stoi(current_monomer_atoms[i]); } catch (...) { - error->all(FLERR, ("[MBX] Atom ID " + current_monomer_atoms[i] + " is not a valid integer")); + error->all(FLERR, + ("[MBX] Atom ID " + current_monomer_atoms[i] + " is not a valid integer")); } - if (at < 1) error->all(FLERR, ("[MBX] Atom ID " + current_monomer_atoms[i] + " must be positive")); + if (at < 1) + error->all(FLERR, ("[MBX] Atom ID " + current_monomer_atoms[i] + " must be positive")); atom_ids.push_back(at); } std::set unique_atom_ids(atom_ids.begin(), atom_ids.end()); - std::set unique_monomer_atom_ids(expected_monomer_atom_ids.begin(), expected_monomer_atom_ids.end()); + std::set unique_monomer_atom_ids(expected_monomer_atom_ids.begin(), + expected_monomer_atom_ids.end()); if (unique_atom_ids.size() < unique_monomer_atom_ids.size()) - error->all(FLERR, ("[MBX] Wrong number of unique atom IDs in " + current_monomer_name + ": expected " + std::to_string(unique_monomer_atom_ids.size()) + ", got " + std::to_string(unique_atom_ids.size()))); + error->all(FLERR, + ("[MBX] Wrong number of unique atom IDs in " + current_monomer_name + + ": expected " + std::to_string(unique_monomer_atom_ids.size()) + ", got " + + std::to_string(unique_atom_ids.size()))); std::map atom_mapping; // check that atom ID mapping is consistent for (size_t i = 0; i < atom_ids.size(); ++i) { int at = atom_ids[i]; - if (!atom_mapping.count(at)) // first time seeing this atom ID + if (!atom_mapping.count(at)) // first time seeing this atom ID atom_mapping[at] = expected_monomer_atom_ids[i]; - else if (atom_mapping[at] != expected_monomer_atom_ids[i]){ // inconsistent mapping + else if (atom_mapping[at] != expected_monomer_atom_ids[i]) { // inconsistent mapping std::string monomer_atom_ids_string = ""; - for (const auto& mat : expected_monomer_atom_ids) { - monomer_atom_ids_string += mat + " "; - } + for (const auto &mat : expected_monomer_atom_ids) { monomer_atom_ids_string += mat + " "; } std::string atom_ids_string = ""; - for (const auto& at2 : atom_ids) { - atom_ids_string += std::to_string(at2) + " "; - } - error->all(FLERR, ("[MBX] Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + monomer_atom_ids_string + "but got " + atom_ids_string)); + for (const auto &at2 : atom_ids) { atom_ids_string += std::to_string(at2) + " "; } + error->all(FLERR, + ("[MBX] Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + + monomer_atom_ids_string + "but got " + atom_ids_string)); } - if (mbx_atom_id_mapping.count(at)) // atom ID already defined in another monomer - error->all(FLERR, ("[MBX] Already defined atom IDs found in " + current_monomer_name + ": " + std::to_string(at))); + if (mbx_atom_id_mapping.count(at)) // atom ID already defined in another monomer + error->all(FLERR, + ("[MBX] Already defined atom IDs found in " + current_monomer_name + ": " + + std::to_string(at))); } - int minimum_index = *std::min_element(atom_ids.begin(), atom_ids.end()); int maximum_index = *std::max_element(atom_ids.begin(), atom_ids.end()); for (int i = minimum_index; i <= maximum_index; ++i) { if (std::find(atom_ids.begin(), atom_ids.end(), i) == atom_ids.end()) - error->all(FLERR, ("[MBX] Atom IDs must be contiguous in " + current_monomer_name + ". Missing " + std::to_string(i))); + error->all(FLERR, + ("[MBX] Atom IDs must be contiguous in " + current_monomer_name + ". Missing " + + std::to_string(i))); } - for (const auto& kv : atom_mapping) // transfer monomer mapping to global mapping + for (const auto &kv : atom_mapping) // transfer monomer mapping to global mapping mbx_atom_id_mapping[kv.first] = kv.second; return true; }; @@ -223,18 +231,17 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { // ensure monomer name is valid and get number of atoms try { bool is_ext = false; - num_atoms = get_num_atoms_per_monomer(const_cast(monomer_name.c_str()), is_ext); - } catch (const std::exception& e) { + num_atoms = get_num_atoms_per_monomer(const_cast(monomer_name.c_str()), is_ext); + } catch (const std::exception &e) { error->all(FLERR, ("[MBX] Invalid monomer name " + monomer_name)); } if (input_validation_index + num_atoms >= narg) error->all(FLERR, ("[MBX] Not enough arguments to read monomer atoms for " + monomer_name)); - check_monomer_syntax(num_atoms, &arg[input_validation_index]); + check_monomer_syntax(num_atoms, &arg[input_validation_index]); input_validation_index += num_atoms + 1; } - // process remaining optional keywords while (input_validation_index < narg) { if (strcmp(arg[input_validation_index], "json") == 0) { @@ -243,7 +250,8 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { input_validation_index += 2; } else if (strcmp(arg[input_validation_index], "print/settings") == 0) { input_validation_index += 1; - } else if (strcmp(arg[input_validation_index], "print/dipoles") == 0) { // dipoles are now always printed by default + } else if (strcmp(arg[input_validation_index], "print/dipoles") == + 0) { // dipoles are now always printed by default input_validation_index += 1; } else if (strcmp(arg[input_validation_index], "aspc/reset") == 0) { if (input_validation_index + 1 >= narg) @@ -254,8 +262,7 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { } catch (...) { error->all(FLERR, ("[MBX] aspc/reset value is not a valid integer")); } - if (aspc_reset < 1) - error->all(FLERR, ("[MBX] aspc/reset value must be positive")); + if (aspc_reset < 1) error->all(FLERR, ("[MBX] aspc/reset value must be positive")); input_validation_index += 2; } else { error->all(FLERR, ("[MBX] Unknown keyword: " + std::string(arg[input_validation_index]))); @@ -265,8 +272,6 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) { return true; } - - FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // Expected arguments: @@ -276,28 +281,20 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer // json arg = specifies the name of the MBX json configuration file, such as mbx.json - if (lmp->citeme) - lmp->citeme->add(cite_pair_mbx); + if (lmp->citeme) lmp->citeme->add(cite_pair_mbx); me = comm->me; nprocs = comm->nprocs; - - // // validate input arguments bool validation_result = validateMBXFixParameters(narg - 3, &arg[3]); - if (validation_result) { - fprintf(stderr, "MBX fix input validation successful.\n"); - } - + if (validation_result) { fprintf(stderr, "MBX fix input validation successful.\n"); } - if (narg < 6) - error->all(FLERR, "[MBX] Illegal fix mbx command"); + if (narg < 6) error->all(FLERR, "[MBX] Illegal fix mbx command"); num_mol_types = utils::inumeric(FLERR, arg[3], false, lmp); - if (num_mol_types < 1) - error->all(FLERR, "[MBX] Illegal fix mbx command"); + if (num_mol_types < 1) error->all(FLERR, "[MBX] Illegal fix mbx command"); // num_mols = NULL; num_atoms_per_mol = NULL; @@ -314,8 +311,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) "fixmbx:higher_atom_type_index_in_mol"); memory->create(order_in_mol, num_mol_types, _MAX_ATOMS_PER_MONOMER, "fixmbx:order_in_mol"); - - // Extract information about min and max indexes int iarg = 4; bool is_ext = false; @@ -323,18 +318,21 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) std::string current_monomer_name = arg[iarg++]; if (strlen(current_monomer_name.c_str()) >= _MAX_SIZE_MOL_NAME) - error->all(FLERR, "[MBX] Monomer name too long: did developer correctly add support for monomer?"); + error->all(FLERR, + "[MBX] Monomer name too long: did developer correctly add support for monomer?"); strcpy(mol_names[i], current_monomer_name.c_str()); int current_lower_index = _MAX_ATOMS_PER_MONOMER + 1; int current_higher_index = -1; - int current_n_atoms = get_num_atoms_per_monomer(const_cast(current_monomer_name.c_str()), is_ext); + int current_n_atoms = + get_num_atoms_per_monomer(const_cast(current_monomer_name.c_str()), is_ext); if (current_n_atoms > _MAX_ATOMS_PER_MONOMER) - error->all(FLERR, "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support for monomer?"); - + error->all(FLERR, + "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add " + "support for monomer?"); if (current_monomer_name == "dp1") { // dp1 can either by a single atom ID or a range of IDs in the form "1*11" @@ -342,26 +340,24 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) try { std::tie(start, end) = parse_dp1_range(std::string(arg[iarg++])); - } catch (const std::exception& e) { + } catch (const std::exception &e) { error->all(FLERR, e.what()); } lower_atom_type_index_in_mol[i] = start; higher_atom_type_index_in_mol[i] = end; - order_in_mol[i][0] = start; // only one atom in dp1 + order_in_mol[i][0] = start; // only one atom in dp1 - } else { // handling all other monomers + } else { // handling all other monomers // find min and max atom type index in the mapping for (int j = 0; j < current_n_atoms; j++) { int current_index = utils::inumeric(FLERR, arg[iarg + j], false, lmp); - if (current_index < current_lower_index) - current_lower_index = current_index; - if (current_index > current_higher_index) - current_higher_index = current_index; + if (current_index < current_lower_index) current_lower_index = current_index; + if (current_index > current_higher_index) current_higher_index = current_index; - lower_atom_type_index_in_mol[i] = current_lower_index; - higher_atom_type_index_in_mol[i] = current_higher_index; + lower_atom_type_index_in_mol[i] = current_lower_index; + higher_atom_type_index_in_mol[i] = current_higher_index; } for (int j = 0; j < current_n_atoms; j++) { @@ -370,14 +366,12 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) } } - - // process remaining optional keywords use_json = 0; json_file = NULL; print_settings = 0; - print_dipoles = 1; // dipoles are now always printed by default + print_dipoles = 1; // dipoles are now always printed by default aspc_step_reset = 1000; while (iarg < narg) { @@ -389,7 +383,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) } else if (strcmp(arg[iarg], "print/settings") == 0) { if (me == 0) print_settings = 1; } else if (strcmp(arg[iarg], "print/dipoles") == 0) { - print_dipoles = 1; // dipoles are now always printed by default + print_dipoles = 1; // dipoles are now always printed by default } else if (strcmp(arg[iarg], "aspc/reset") == 0) { aspc_step_reset = atoi(arg[++iarg]); } else { @@ -413,9 +407,10 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) if (num_atoms_per_mol[i] > _MAX_ATOMS_PER_MONOMER) err++; if (err) - error->all(FLERR, - "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " - "for monomer?"); + error->all( + FLERR, + "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " + "for monomer?"); // check that total number of atoms matches what is expected @@ -446,8 +441,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) pair_mbx = nullptr; pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); - if (!pair_mbx) - error->all(FLERR, "[MBX] Pair mbx is missing"); + if (!pair_mbx) error->all(FLERR, "[MBX] Pair mbx is missing"); ptr_mbx = NULL; @@ -724,7 +718,8 @@ void FixMBX::mbx_fill_system_information_from_atom() break; // If j is max and no type has been found, types in mbx fix do not match types in data file } else if (j == num_mol_types - 1) { - error->all(FLERR, "[MBX] The atom types in fix mbx do not match the atom types in the data file"); + error->all(FLERR, + "[MBX] The atom types in fix mbx do not match the atom types in the data file"); } } @@ -986,7 +981,8 @@ void FixMBX::pre_exchange() // printf("# of histories= %i\n",aspc_num_hist); - if (aspc_num_hist > aspc_max_num_hist) error->all(FLERR, "[MBX] Inconsistent # of ASPC histories"); + if (aspc_num_hist > aspc_max_num_hist) + error->all(FLERR, "[MBX] Inconsistent # of ASPC histories"); // induced dipole history does not include additional sites (e.g. water's M-site) @@ -1536,18 +1532,24 @@ void FixMBX::mbx_init() // } // } - Pair* pairstyles_coullong = force->pair_match(".*coul/long.*", 0); - Pair* pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); - Pair* pairstyles_coulexclude = force->pair_match("coul/exclude", 0); + Pair *pairstyles_coullong = force->pair_match(".*coul/long.*", 0); + Pair *pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); + Pair *pairstyles_coulexclude = force->pair_match("coul/exclude", 0); if (!pairstyles_coulexclude && mbx_num_ext > 0) - error->warning(FLERR, "[MBX] dp1 monomers present, but coul/exclude pair style not found. If using special_bonds, please include coul/exclude: "); - + error->warning(FLERR, + "[MBX] dp1 monomers present, but coul/exclude pair style not found. If using " + "special_bonds, please include coul/exclude: "); + if (pairstyles_coulcut) { - error->warning(FLERR, "[MBX] Incompatible coul/cut pair style: coulombic interactions should be handled internally by MBX: "); + error->warning(FLERR, + "[MBX] Incompatible coul/cut pair style: coulombic interactions should be " + "handled internally by MBX: "); } if (pairstyles_coullong) { - error->warning(FLERR, "[MBX] Incompatible coul/long pair style: coulombic interactions should be handled internally by MBX: "); + error->warning(FLERR, + "[MBX] Incompatible coul/long pair style: coulombic interactions should be " + "handled internally by MBX: "); } mbxt_stop(MBXT_INIT); diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index fc47b5d1d78..a7c18409e47 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -75,13 +75,11 @@ enum { MBXT_NUM_TIMERS }; - struct MBXParseResult { - bool success; - std::string message; + bool success; + std::string message; }; - namespace LAMMPS_NS { class FixMBX : public Fix { diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 172e3c8527e..e3d2fad4269 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -53,7 +53,6 @@ PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) no_virial_fdotr_compute = 1; one_coeff = 1; - mbx_total_energy = 0; me = comm->me; @@ -252,7 +251,6 @@ void PairMBX::compute(int eflag, int vflag) pvector[8] = mbx_ele; pvector[9] = mbx_total_energy; - // // for debugging // pvector[8] = mbx_e2b_local; @@ -326,7 +324,6 @@ void PairMBX::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - double cut_one = cut_global; // if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); @@ -341,17 +338,12 @@ void PairMBX::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); - std::string fix_args = ""; - for (int i = 2; i < narg; ++i) { - fix_args += std::string(arg[i]) + " "; - } + for (int i = 2; i < narg; ++i) { fix_args += std::string(arg[i]) + " "; } fix_args = fmt::format("_FIX_MBX_INTERNAL all MBX {}", fix_args); - fix_MBX = dynamic_cast( - modify->add_fix(fix_args)); - + fix_MBX = dynamic_cast(modify->add_fix(fix_args)); } /* ---------------------------------------------------------------------- From d74b1b2e05e004a39a83265f448802697e64844e Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 23 Sep 2025 01:06:54 -0700 Subject: [PATCH 041/113] Removed newline --- examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index aa5fa540947..411e4fa81fb 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -109,7 +109,6 @@ pair_modify tail yes ## MOF pair coefficients ## - pair_coeff 3 3 lj/cut 0.086000 3.399670 pair_coeff 3 4 lj/cut 0.086000 3.399670 pair_coeff 3 5 lj/cut 0.086000 3.399670 From 59e91097f9fc4d722ebfc40298695ad61d473fd6 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 24 Sep 2025 14:44:37 -0700 Subject: [PATCH 042/113] Added special_bonds example --- doc/src/Packages_details.rst | 2 +- doc/src/pair_mbx.rst | 63 ++++++++++++++++++++++++------------ 2 files changed, 43 insertions(+), 22 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 2d3e2bbcd9d..cbcfdabd0d5 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1525,7 +1525,7 @@ For more information on MBX, see the `MBX library `_ **Authors:** The `MBX library `_ is developed by the Paesani group at the University of California, San Diego. Major contributors -include: Marc Riera, Christopher Knight, and Ethan Bull-Vulpe. +include: Marc Riera, Christopher Knight, Ethan Bull-Vulpe, and Henry Agnew. .. versionadded:: 01October2025 diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index bf85dee1204..939d578e2e0 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -24,7 +24,6 @@ Examples pair_coeff * * 1 h2o 1 2 2 json mbx.json compute mbx all pair mbx - # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) processors * * * map xyz @@ -39,6 +38,16 @@ Examples pair_coeff 1*11 1*11 coul/exclude compute mbx all pair mbx + # For a system involving water (atom types O=12, H=13) in a hybrid simulation + # with special_bonds and coul/exclude to exclude 1-2, 1-3, and 1-4 electrostatics + # for the charmm framework + processors * * * map xyz + special_bonds charmm + pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 + pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json + pair_coeff 1*11 1*11 coul/exclude + compute mbx all pair mbx + See ``examples/PACKAGES/mbx`` for full examples of how to use MBX in LAMMPS. @@ -54,7 +63,7 @@ standard" coupled-cluster level of theory. :ref:`(Gupta) ` This pair_style instructs LAMMPS to call the `MBX library `_ in order to simulate -MB-nrg models such as MB-pol. The MBX library code development is available at +MB-nrg models such as MB-pol. The MBX library source code is available at `https://github.com/paesanilab/MBX `_. MBX is heavily OpenMP parallelized (OMP), and the OMP_NUM_THREADS environment variable should be properly set to the number of threads desired. @@ -63,11 +72,13 @@ manuscript :ref:`(Riera) `, while a detailed description of the performance scaling can be found in the manuscript :ref:`(Gupta) `. The *cutoff* argument specifies the real-space cutoff for MBX in -Angstroms. For periodic systems, a safe value is 9.0 Angstroms, which -is the cutoff used in the original MB-pol model. For non-periodic -systems, the cutoff can be set to a large value, such as 100.0 -Angstroms, to ensure that all interactions are captured. A larger cutoff -is always safer, but will result in a slower simulation. +Angstroms. This real-space cutoff is used for the dispersion interactions of the +MB-nrg monomers, as well as for the electrostatics of the **entire** system. +For periodic systems, a safe value for the real-space cutoff is **9.0 Angstroms**, +and all classical interactions beyond this cutoff will then be handled via particle-mesh +Ewald (PME) within MBX. For non-periodic systems, the cutoff can be set to a +large value, such as 100.0 Angstroms, to ensure that all interactions are +captured in the real-space. For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay @@ -75,10 +86,9 @@ same simulation, one can use :doc:`pair_style hybrid/overlay such as :doc:`lj/cut `. This has been used to simulate MB-pol water within host frameworks such as metal-organic frameworks (MOFs) and carbon nanotubes (CNTs). -Do note that all electrostatics must be -computed within MBX, so when using `special_bonds` the -:doc:`coul/exclude ` pair_style should usually be applied -on the non-MB-nrg molecules. See the warning below for more details about +If using MBX in a hybrid simulation involving :doc:`special_bonds `, +(such as when using the CHARMM, Amber, OPLS, or ClayFF force fields etc.), +please see the warning below for more details about using `special_bonds` with MBX `dp1`. See ``examples/PACKAGES/mbx`` for a complete hybrid example. @@ -117,32 +127,43 @@ For hybrid simulations, the `dp1` (drude particle) monomer should be used to represent the non-MB-nrg molecules. `dp1` is a special monomer in MBX in that its *atom_mapping* can be a range of LAMMPS atom types, such as `1*11` to represent atom types 1 through 11. +For a complete list of available monomers in MBX, please see the +`MBX documentation `_. .. warning:: - Since the MB-nrg models (e.g. MB-pol) used in MBX include both permanent - electrostatics and polarization, it is important to ensure that no - electrostatic interactions are calculated twice. - When using MBX, **all electrostatics are handled internally by MBX.** + This is important since MB-nrg models such as MB-pol are polarizable + models that may also use geometrically dependent charges, such as + the Partridge and Schwenke charges used in MB-pol water. + Therefore, one should never use a coulombic pair style in LAMMPS - such as `coul/cut` or `coul/long` when also using MBX. + such as `coul/cut` or `coul/long` when also using MBX. This mistake + would result in double counting of electrostatic interactions. When performing a hybrid simulation using dp1, note that many frameworks (Amber, CHARMM, OPLS, ClayFF etc.) require the usage of special_bonds to exclude some bonded coulomb interactions (1-2, 1-3, and/or 1-4). - Since MBX is handling all - electrostatics, this should therefore be accounted for using the :doc:`coul/exclude ` command. + Since MBX is handling all electrostatics, this should therefore be accounted for + using the :doc:`coul/exclude ` command. .. code-block:: LAMMPS + # For a system involving water (atom types O=12, H=13) in a hybrid simulation + # with special_bonds and coul/exclude to exclude 1-2, 1-3, and 1-4 electrostatics + # for the charmm framework + processors * * * map xyz + special_bonds charmm pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json pair_coeff 1*11 1*11 coul/exclude + compute mbx all pair mbx The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. If this file is not provided, the fix -will attempt to use a default configuration. +will attempt to use a default configuration. See the `MBX documentation +`_ for more details on +how to create this file. The *print/settings* argument optionally will print the MBX settings to the LAMMPS logfile at the start of the simulation. This is optionally used for debugging and @@ -156,10 +177,10 @@ This pair_style is part of the MBX package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -Due to the usage of Partridge and Schwenke charges for MB-pol, -all electrostatic interactions are calculated internally in MBX. +All electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. +See the warning above for more details. MBX is primarily tested to work with `units real`. If you encounter issues with other unit styles, please contact the developers. From 86be33e11c0bb7c7d8fb5621a9c7e33d13c58c3c Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 24 Sep 2025 20:58:25 -0700 Subject: [PATCH 043/113] Added more water examples --- examples/PACKAGES/mbx/1024h2o/in.mbx_h2o | 58 + examples/PACKAGES/mbx/1024h2o/initial.data | 9245 ++++++++ .../mbx/1024h2o/log.24Sep25.1024h2o.g++.1 | 317 + examples/PACKAGES/mbx/1024h2o/mbx.json | 21 + examples/PACKAGES/mbx/2048h2o/in.mbx_h2o | 58 + examples/PACKAGES/mbx/2048h2o/initial.data | 18461 ++++++++++++++++ .../mbx/2048h2o/log.24Sep25.2048h2o.g++.1 | 317 + examples/PACKAGES/mbx/2048h2o/mbx.json | 21 + ....256h2o.g++.1 => log.24Sep25.256h2o.g++.1} | 92 +- ....g++.1 => log.24Sep25.256h2o_dipole.g++.1} | 86 +- examples/PACKAGES/mbx/512h2o/in.mbx_h2o | 58 + examples/PACKAGES/mbx/512h2o/initial.data | 4637 ++++ .../mbx/512h2o/log.24Sep25.512h2o.g++.1 | 317 + examples/PACKAGES/mbx/512h2o/mbx.json | 21 + 14 files changed, 33620 insertions(+), 89 deletions(-) create mode 100644 examples/PACKAGES/mbx/1024h2o/in.mbx_h2o create mode 100644 examples/PACKAGES/mbx/1024h2o/initial.data create mode 100644 examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/1024h2o/mbx.json create mode 100644 examples/PACKAGES/mbx/2048h2o/in.mbx_h2o create mode 100644 examples/PACKAGES/mbx/2048h2o/initial.data create mode 100644 examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/2048h2o/mbx.json rename examples/PACKAGES/mbx/256h2o/{log.22Sep25.256h2o.g++.1 => log.24Sep25.256h2o.g++.1} (89%) rename examples/PACKAGES/mbx/256h2o_dipole/{log.22Sep25.256h2o.g++.1 => log.24Sep25.256h2o_dipole.g++.1} (89%) create mode 100644 examples/PACKAGES/mbx/512h2o/in.mbx_h2o create mode 100644 examples/PACKAGES/mbx/512h2o/initial.data create mode 100644 examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 create mode 100644 examples/PACKAGES/mbx/512h2o/mbx.json diff --git a/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o b/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o new file mode 100644 index 00000000000..70d4e23f77b --- /dev/null +++ b/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o @@ -0,0 +1,58 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/1024h2o/initial.data b/examples/PACKAGES/mbx/1024h2o/initial.data new file mode 100644 index 00000000000..6139f8fb0e5 --- /dev/null +++ b/examples/PACKAGES/mbx/1024h2o/initial.data @@ -0,0 +1,9245 @@ +LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real + +3072 atoms +2 atom types +2048 bonds +1 bond types +1024 angles +1 angle types + +0.00024108338054951162 31.286382649373174 xlo xhi +0.00024108338054951162 31.286382649373174 ylo yhi +0.00024108338054951162 31.286382649373174 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +1 1 1 -1.1128 12.088356807401011 29.095381006730314 26.21281275496623 0 0 0 +2 1 2 0.5564 12.6475203529081 28.397487528810437 26.53094131574023 0 0 0 +3 1 2 0.5564 12.68162615325231 29.905633573438664 26.182377906124266 0 0 0 +4 2 1 -1.1128 25.84029129096937 12.61516400546778 23.231150421005353 0 0 0 +5 2 2 0.5564 26.462718523380893 13.353519427221816 23.461378344523453 0 0 0 +6 2 2 0.5564 26.12973090311891 12.351650613414662 22.362292253912017 0 0 0 +7 3 1 -1.1128 7.893112080313351 6.51695326498586 10.605685128575928 1 1 0 +8 3 2 0.5564 8.466525624540939 5.844688332966867 11.052650037871079 1 1 0 +9 3 2 0.5564 6.975428826382351 6.202350467578181 10.733518525159369 1 1 0 +10 4 1 -1.1128 5.613607369979687 13.052295899604818 12.822376907859509 1 0 0 +11 4 2 0.5564 5.19242919413555 12.490198194720179 13.525815027496872 1 0 0 +12 4 2 0.5564 4.868729288273843 13.068920974379523 12.188726790513996 1 0 0 +13 5 1 -1.1128 6.501424409296826 1.432554073226101 21.853066760038594 1 1 0 +14 5 2 0.5564 5.73876903383233 0.906530406987504 21.711690849827804 1 1 0 +15 5 2 0.5564 6.721266292157565 1.424723743552114 22.83526876707819 1 1 0 +16 6 1 -1.1128 7.468832044970674 12.566785795815761 24.293571791217936 1 0 0 +17 6 2 0.5564 6.598085257727117 12.976816873606307 24.49520639396318 1 0 0 +18 6 2 0.5564 7.884649291245663 12.534784786468427 25.154600414575285 1 0 0 +19 7 1 -1.1128 24.808711510112722 29.613861125800668 22.269782512799324 0 0 0 +20 7 2 0.5564 24.432150036037214 29.86119353329829 21.402868610120528 0 0 0 +21 7 2 0.5564 25.462169169273558 28.92165590495876 22.07929804862175 0 0 0 +22 8 1 -1.1128 15.111285731327616 19.560095704596016 31.262418766757783 0 0 0 +23 8 2 0.5564 15.3850107859284 20.276632868928253 0.5929850738077932 0 0 1 +24 8 2 0.5564 15.96126543001575 19.01960065841979 31.153669024646135 0 0 0 +25 9 1 -1.1128 22.157226794998834 19.28919361340695 3.609967605407362 0 0 1 +26 9 2 0.5564 21.65057036789794 19.715064724384696 4.327240120928873 0 0 1 +27 9 2 0.5564 21.754785990167896 18.43162779216921 3.5196438682223548 0 0 1 +28 10 1 -1.1128 8.10031689671482 22.67947597073278 1.1428390584660695 1 0 1 +29 10 2 0.5564 7.3518788665868815 22.162039461970224 0.8398633134547173 1 0 1 +30 10 2 0.5564 8.702866367707797 22.029920477331856 1.5684496114631483 1 0 1 +31 11 1 -1.1128 22.68159690536929 28.223045531752753 1.4002781277212342 0 0 1 +32 11 2 0.5564 23.563070798928642 27.755258843974936 1.1760361394640249 0 0 1 +33 11 2 0.5564 21.871619031547418 27.91206917496141 0.9362548875096837 0 0 1 +34 12 1 -1.1128 5.370999292933105 24.99442604720324 18.44300878392761 1 0 0 +35 12 2 0.5564 5.665209052546259 25.531771921300724 19.235709616482808 1 0 0 +36 12 2 0.5564 5.83051909499167 25.291582568157025 17.682579174184895 1 0 0 +37 13 1 -1.1128 11.106821385356119 31.055449046567098 15.904707232086292 0 0 0 +38 13 2 0.5564 10.399592786053084 30.432035896267593 15.912020336288801 0 0 0 +39 13 2 0.5564 11.527362876887636 30.885587737116474 16.736868034415664 0 0 0 +40 14 1 -1.1128 29.408081940142104 23.50680176505353 21.307542857332912 0 0 0 +41 14 2 0.5564 28.921546169861585 23.312102144191748 22.15069027137701 0 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b/examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 new file mode 100644 index 00000000000..6201a44d7f7 --- /dev/null +++ b/examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 @@ -0,0 +1,317 @@ +LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00024108338 0.00024108338 0.00024108338) to (31.286383 31.286383 31.286383) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3072 atoms + reading velocities ... + 3072 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00024108338 0.00024108338 0.00024108338) to (31.286383 31.286383 31.286383) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 2048 bonds + reading angles ... + 1024 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.126 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -6846.0044 2727.9122 -9573.9165 -6974.2205 1.0003153 31.286142 31.286142 31.286142 30623.584 613.15656 -863.15337 -611.25874 -287.08518 + 1 0.5 301.69261 -6847.6214 2761.7146 -9609.336 -6793.7265 1.0003153 31.286141 31.286141 31.286141 30623.583 451.85194 -707.19185 617.36362 120.67457 + 2 1 302.66566 -6848.5064 2770.622 -9619.1283 -6610.1536 1.0003153 31.286141 31.286141 31.286141 30623.583 203.00539 -471.30128 1869.3633 533.68912 + 3 1.5 299.56065 -6848.1499 2742.1985 -9590.3483 -6430.0017 1.0003152 31.286142 31.286142 31.286142 30623.586 -62.264339 -153.72221 3024.7782 936.26388 + 4 2 293.16935 -6846.3096 2683.692 -9530.0016 -6283.8821 1.000315 31.286145 31.286145 31.286145 30623.594 -318.84336 169.78381 3927.0054 1259.3153 + 5 2.5 286.60821 -6843.7485 2623.6309 -9467.3794 -6221.7169 1.0003145 31.28615 31.28615 31.28615 30623.61 -593.55906 366.94024 4404.9363 1392.7725 + 6 3 283.88281 -6842.3784 2598.6824 -9441.0609 -6288.5546 1.0003137 31.286158 31.286158 31.286158 30623.633 -918.84046 309.7911 4329.1982 1240.0496 + 7 3.5 286.99061 -6843.5773 2627.1315 -9470.7088 -6488.9082 1.0003127 31.286168 31.286168 31.286168 30623.663 -1263.2048 -43.248738 3688.8365 794.12767 + 8 4 293.97825 -6846.5662 2691.0968 -9537.6631 -6768.2524 1.0003116 31.28618 31.28618 31.28618 30623.697 -1503.6232 -601.85611 2631.5286 175.34977 + 9 4.5 300.11977 -6849.1383 2747.3167 -9596.455 -7033.8776 1.0003104 31.286192 31.286192 31.286192 30623.733 -1477.6279 -1180.5864 1417.2864 -413.64266 + 10 5 301.26418 -6849.6082 2757.7927 -9607.4009 -7202.1573 1.0003093 31.286204 31.286204 31.286204 30623.766 -1082.1091 -1594.6595 308.63412 -789.37816 + 11 5.5 296.52153 -6847.9047 2714.3782 -9562.2829 -7238.529 1.0003084 31.286213 31.286213 31.286213 30623.795 -347.64683 -1748.6804 -527.56233 -874.62986 + 12 6 288.48086 -6845.329 2640.7733 -9486.1023 -7166.4832 1.0003076 31.286221 31.286221 31.286221 30623.819 560.50364 -1668.2489 -1049.5006 -719.08196 + 13 6.5 281.27815 -6843.3044 2574.8392 -9418.1436 -7045.3415 1.000307 31.286228 31.286228 31.286228 30623.839 1410.5959 -1467.6154 -1300.0957 -452.37174 + 14 7 278.35259 -6842.3616 2548.0584 -9390.4201 -6936.1791 1.0003064 31.286234 31.286234 31.286234 30623.856 1993.7997 -1281.9601 -1342.0261 -210.06216 + 15 7.5 281.32564 -6842.5863 2575.2739 -9417.8602 -6876.3891 1.0003059 31.28624 31.28624 31.28624 30623.872 2188.977 -1201.5851 -1214.4505 -75.686207 + 16 8 289.6495 -6844.1792 2651.4711 -9495.6503 -6867.22 1.0003054 31.286245 31.286245 31.286245 30623.888 1990.7776 -1227.6824 -917.86345 -51.589424 + 17 8.5 300.46347 -6846.7894 2750.4629 -9597.2523 -6873.1648 1.0003049 31.28625 31.28625 31.28625 30623.903 1502.9819 -1262.7788 -417.37056 -59.055805 + 18 9 309.35428 -6849.1866 2831.85 -9681.0366 -6839.1069 1.0003044 31.286255 31.286255 31.286255 30623.918 894.59312 -1154.0016 327.11486 22.568794 + 19 9.5 312.32111 -6850.1311 2859.0086 -9709.1397 -6722.6404 1.0003039 31.28626 31.28626 31.28626 30623.933 329.36532 -778.95522 1305.9628 285.45763 + 20 10 307.78259 -6849.135 2817.4626 -9666.5976 -6523.4108 1.0003033 31.286266 31.286266 31.286266 30623.95 -99.833489 -126.09477 2413.862 729.31124 + 21 10.5 297.43205 -6846.5268 2722.7131 -9569.2399 -6292.6464 1.0003027 31.286273 31.286273 31.286273 30623.971 -400.94172 675.78523 3445.6438 1240.1624 + 22 11 285.68689 -6843.2524 2615.1971 -9458.4495 -6117.8363 1.0003017 31.286283 31.286283 31.286283 30623.999 -663.95556 1394.5642 4142.1023 1624.237 + 23 11.5 277.97708 -6840.794 2544.621 -9385.415 -6087.6836 1.0003005 31.286295 31.286295 31.286295 30624.036 -998.51744 1785.139 4272.1093 1686.2436 + 24 12 278.18504 -6840.7322 2546.5247 -9387.2568 -6248.7528 1.000299 31.286311 31.286311 31.286311 30624.082 -1450.6245 1700.6657 3726.3477 1325.463 + 25 12.5 286.19857 -6843.4602 2619.8811 -9463.3413 -6572.4141 1.0002972 31.28633 31.28633 31.28633 30624.136 -1941.961 1174.2007 2588.4031 606.88095 + 26 13 297.42924 -6847.5047 2722.6874 -9570.1921 -6955.5751 1.0002954 31.286349 31.286349 31.286349 30624.194 -2277.8537 416.493 1135.4429 -241.9726 + 27 13.5 305.13846 -6850.62 2793.2581 -9643.8781 -7262.2784 1.0002935 31.286368 31.286368 31.286368 30624.25 -2231.9608 -279.01066 -254.16703 -921.71283 + 28 14 304.04865 -6851.2354 2783.2819 -9634.5173 -7383.8713 1.0002919 31.286386 31.286386 31.286386 30624.301 -1664.8793 -669.01878 -1243.8489 -1192.5823 + 29 14.5 293.01565 -6849.024 2682.2851 -9531.3091 -7285.4065 1.0002904 31.286401 31.286401 31.286401 30624.345 -614.05245 -660.36392 -1656.7866 -977.06764 + 30 15 275.6217 -6844.9205 2523.0597 -9367.9801 -7017.8343 1.0002892 31.286414 31.286414 31.286414 30624.384 692.62896 -337.04616 -1517.0521 -387.15645 + 31 15.5 258.58687 -6840.7898 2367.1217 -9207.9115 -6692.0131 1.000288 31.286426 31.286426 31.286426 30624.42 1913.9592 90.690094 -1005.3113 333.11268 + 32 16 248.66233 -6838.5566 2276.2718 -9114.8284 -6426.2542 1.0002867 31.286439 31.286439 31.286439 30624.459 2734.0542 391.3437 -355.95268 923.1484 + 33 16.5 249.43606 -6839.2641 2283.3545 -9122.6186 -6292.0283 1.0002853 31.286454 31.286454 31.286454 30624.502 2993.4877 426.38416 255.91927 1225.2637 + 34 17 259.57737 -6842.6143 2376.1888 -9218.8031 -6283.5035 1.0002837 31.286471 31.286471 31.286471 30624.553 2746.2594 221.33228 787.95766 1251.8498 + 35 17.5 273.35183 -6847.0109 2502.2812 -9349.292 -6324.8217 1.0002818 31.286491 31.286491 31.286491 30624.61 2220.8887 -43.422861 1330.0747 1169.1802 + 36 18 283.25069 -6850.3683 2592.896 -9443.2642 -6312.2888 1.0002797 31.286513 31.286513 31.286513 30624.674 1710.8739 -122.93075 2026.3247 1204.7559 + 37 18.5 283.43513 -6851.1855 2594.5843 -9445.7698 -6170.6628 1.0002774 31.286537 31.286537 31.286537 30624.745 1445.3174 163.77329 2961.9543 1523.6817 + 38 19 272.32645 -6849.0032 2492.8948 -9341.898 -5895.455 1.0002748 31.286564 31.286564 31.286564 30624.825 1494.1505 831.5621 4079.2177 2134.9768 + 39 19.5 253.40579 -6844.5231 2319.6938 -9164.2169 -5562.8406 1.0002718 31.286595 31.286595 31.286595 30624.916 1746.2925 1700.8635 5161.8085 2869.6549 + 40 20 233.93329 -6839.6062 2141.4412 -8981.0474 -5301.9838 1.0002683 31.286632 31.286632 31.286632 30625.024 1971.8247 2458.5918 5897.6404 3442.6856 + 41 20.5 221.75615 -6836.6677 2029.9708 -8866.6385 -5237.8381 1.0002641 31.286675 31.286675 31.286675 30625.151 1945.047 2791.3634 6002.7248 3579.7117 + 42 21 221.35696 -6837.3207 2026.3166 -8863.6373 -5427.879 1.0002593 31.286725 31.286725 31.286725 30625.298 1573.3504 2535.8549 5357.7898 3155.665 + 43 21.5 231.32269 -6841.117 2117.5436 -8958.6606 -5825.7093 1.0002539 31.286782 31.286782 31.286782 30625.464 965.44298 1766.6529 4088.1983 2273.4314 + 44 22 245.05749 -6845.7926 2243.2729 -9089.0655 -6295.2861 1.0002481 31.286842 31.286842 31.286842 30625.642 397.82536 765.00053 2534.7974 1232.5411 + 45 22.5 254.33757 -6848.926 2328.2233 -9177.1493 -6669.7754 1.0002421 31.286905 31.286905 31.286905 30625.826 193.05422 -113.82727 1124.0783 401.10176 + 46 23 253.31815 -6849.1765 2318.8915 -9168.068 -6822.0166 1.0002359 31.286969 31.286969 31.286969 30626.014 571.42223 -595.55862 206.5607 60.808106 + 47 23.5 240.96956 -6846.4001 2205.8516 -9052.2517 -6713.3636 1.0002298 31.287033 31.287033 31.287033 30626.201 1544.9141 -589.60088 -61.754478 297.85291 + 48 24 221.43714 -6841.4674 2027.0505 -8868.5179 -6404.5868 1.0002236 31.287097 31.287097 31.287097 30626.39 2895.1922 -206.50606 245.66606 978.11741 + 49 24.5 202.49079 -6836.2217 1853.6144 -8689.8361 -6027.4147 1.0002173 31.287163 31.287163 31.287163 30626.585 4245.3074 307.15793 879.93451 1810.8 + 50 25 192.31824 -6833.0308 1760.4942 -8593.525 -5726.1447 1.0002106 31.287233 31.287233 31.287233 30626.79 5204.4751 690.1671 1539.7729 2478.1384 + 51 25.5 195.6104 -6833.5477 1790.6308 -8624.1785 -5591.9144 1.0002034 31.287308 31.287308 31.287308 30627.009 5529.0688 795.11383 2015.2045 2779.7957 + 52 26 210.9373 -6837.4427 1930.9343 -8768.377 -5621.5682 1.0001958 31.287388 31.287388 31.287388 30627.243 5220.1893 663.07352 2283.0536 2722.1055 + 53 26.5 231.2891 -6842.4338 2117.2361 -8959.6699 -5725.6165 1.0001876 31.287473 31.287473 31.287473 30627.493 4504.4313 500.41846 2496.096 2500.3153 + 54 27 247.66484 -6845.8667 2267.1407 -9113.0075 -5782.2976 1.000179 31.287563 31.287563 31.287563 30627.757 3711.6821 563.92114 2867.6472 2381.0835 + 55 27.5 253.42637 -6846.1311 2319.8821 -9166.0133 -5705.9204 1.0001699 31.287657 31.287657 31.287657 30628.035 3116.6503 1016.249 3525.0299 2552.6431 + 56 28 247.15959 -6842.9589 2262.5156 -9105.4744 -5494.1243 1.0001604 31.287756 31.287756 31.287756 30628.327 2819.7016 1826.1786 4413.131 3019.6704 + 57 28.5 233.20576 -6837.4403 2134.7813 -8972.2216 -5234.8897 1.0001503 31.287862 31.287862 31.287862 30628.635 2716.4346 2758.5878 5287.8814 3587.6346 + 58 29 219.75 -6831.9363 2011.6064 -8843.5427 -5070.2811 1.0001396 31.287974 31.287974 31.287974 30628.965 2568.2133 3462.3754 5800.7521 3943.7803 + 59 29.5 214.86845 -6829.0945 1966.9203 -8796.0148 -5129.2876 1.0001281 31.288093 31.288093 31.288093 30629.316 2144.9127 3625.0414 5645.8805 3805.2782 + 60 30 222.26557 -6830.107 2034.6341 -8864.7411 -5460.5469 1.0001159 31.28822 31.28822 31.28822 30629.689 1368.3412 3122.1322 4707.3251 3065.9329 + 61 30.5 239.34348 -6833.8095 2190.9664 -9024.776 -6002.45 1.0001032 31.288353 31.288353 31.288353 30630.079 375.15903 2078.2412 3129.8374 1861.0792 + 62 31 258.9096 -6837.7096 2370.076 -9207.7855 -6608.4657 1.0000901 31.28849 31.28849 31.28849 30630.479 -536.39215 805.5429 1270.3834 513.17806 + 63 31.5 273.09341 -6839.7466 2499.9155 -9339.6622 -7110.5438 1.0000769 31.288627 31.288627 31.288627 30630.883 -1041.0391 -336.45328 -441.07724 -606.18989 + 64 32 276.87714 -6839.04 2534.552 -9373.592 -7384.8804 1.0000639 31.288763 31.288763 31.288763 30631.283 -929.56467 -1080.9379 -1655.1041 -1221.8689 + 65 32.5 269.83665 -6835.7124 2470.103 -9305.8154 -7393.1734 1.000051 31.288897 31.288897 31.288897 30631.676 -200.17448 -1337.0637 -2206.3587 -1247.8656 + 66 33 256.0712 -6830.6933 2344.0931 -9174.7864 -7188.7618 1.0000384 31.289029 31.289029 31.289029 30632.063 930.59359 -1196.306 -2138.8456 -801.51934 + 67 33.5 242.59678 -6825.6326 2220.7474 -9046.38 -6888.6316 1.000026 31.289159 31.289159 31.289159 30632.444 2100.7492 -869.85471 -1653.9496 -141.01839 + 68 34 236.50314 -6822.4529 2164.9658 -8987.4187 -6621.2151 1.0000135 31.289288 31.289288 31.289288 30632.825 2939.3801 -583.83874 -1004.1911 450.45008 + 69 34.5 241.73661 -6822.4112 2212.8733 -9035.2845 -6470.3171 1.000001 31.289419 31.289419 31.289419 30633.209 3215.0971 -474.28415 -376.4639 788.11635 + 70 35 257.04637 -6825.2069 2353.0198 -9178.2268 -6441.0219 0.99998834 31.289551 31.289551 31.289551 30633.597 2925.9008 -528.03949 181.94923 859.93685 + 71 35.5 276.45583 -6828.9904 2530.6953 -9359.6858 -6466.0849 0.99997551 31.289685 31.289685 31.289685 30633.99 2280.8862 -599.6962 755.69707 812.2957 + 72 36 292.19968 -6831.4978 2674.8157 -9506.3134 -6450.3441 0.99996254 31.28982 31.28982 31.28982 30634.387 1583.7871 -498.99543 1474.5969 853.12953 + 73 36.5 298.4549 -6831.2068 2732.0764 -9563.2832 -6328.2634 0.99994941 31.289957 31.289957 31.289957 30634.789 1083.819 -105.40067 2398.7261 1125.7148 + 74 37 293.9793 -6827.862 2691.1064 -9518.9684 -6104.9573 0.99993608 31.290096 31.290096 31.290096 30635.198 867.32666 547.34026 3439.3992 1618.022 + 75 37.5 282.60062 -6822.6085 2586.9452 -9409.5537 -5861.7364 0.99992244 31.290238 31.290238 31.290238 30635.615 835.12367 1259.7842 4356.9428 2150.6169 + 76 38 271.32704 -6817.5866 2483.7461 -9301.3327 -5722.5055 0.99990841 31.290385 31.290385 31.290385 30636.045 773.73648 1739.4234 4839.7452 2450.9684 + 77 38.5 266.83758 -6814.8412 2442.6493 -9257.4905 -5795.3033 0.99989393 31.290536 31.290536 31.290536 30636.489 484.45219 1727.867 4633.2526 2281.8573 + 78 39 272.11671 -6815.1769 2490.9748 -9306.1516 -6117.7185 0.99987903 31.290691 31.290691 31.290691 30636.946 -98.058999 1120.7486 3660.2462 1560.9786 + 79 39.5 285.07097 -6817.7246 2609.559 -9427.2836 -6634.3726 0.99986384 31.29085 31.29085 31.29085 30637.411 -858.49501 19.337743 2070.2171 410.35326 + 80 40 299.84743 -6820.5268 2744.8237 -9565.3504 -7217.5122 0.99984857 31.291009 31.291009 31.291009 30637.879 -1545.4628 -1311.2028 191.27296 -888.46422 + 81 40.5 309.94779 -6821.7895 2837.2831 -9659.0726 -7719.0651 0.99983347 31.291166 31.291166 31.291166 30638.342 -1883.2847 -2553.4684 -1587.5382 -2008.0971 + 82 41 311.2401 -6820.7291 2849.1129 -9669.8421 -8026.5631 0.99981874 31.29132 31.29132 31.29132 30638.793 -1695.2386 -3458.332 -2942.2562 -2698.609 + 83 41.5 303.46854 -6817.5492 2777.9715 -9595.5208 -8098.3969 0.9998045 31.291469 31.291469 31.291469 30639.229 -983.42127 -3918.1315 -3697.785 -2866.4459 + 84 42 290.07055 -6813.1302 2655.3255 -9468.4556 -7968.6641 0.9997908 31.291612 31.291612 31.291612 30639.649 64.514369 -3972.6844 -3849.7315 -2585.9672 + 85 42.5 276.7068 -6808.7972 2532.9928 -9341.7899 -7724.0395 0.99977757 31.29175 31.29175 31.29175 30640.055 1144.2402 -3759.8736 -3528.9426 -2048.192 + 86 43 268.9752 -6805.9769 2462.2172 -9268.1941 -7462.5536 0.99976471 31.291884 31.291884 31.291884 30640.449 1953.7809 -3437.6165 -2924.1046 -1469.3134 + 87 43.5 269.9782 -6805.6271 2471.3987 -9277.0258 -7250.7845 0.99975213 31.292015 31.292015 31.292015 30640.834 2312.744 -3110.663 -2190.6159 -996.17828 + 88 44 278.75663 -6807.5504 2551.757 -9359.3074 -7097.9015 0.99973973 31.292144 31.292144 31.292144 30641.215 2227.7371 -2789.967 -1386.9994 -649.74312 + 89 44.5 290.64434 -6810.2351 2660.578 -9470.8131 -6960.6431 0.99972745 31.292272 31.292272 31.292272 30641.591 1872.2602 -2402.8816 -479.10798 -336.57647 + 90 45 299.67204 -6811.774 2743.2181 -9554.9921 -6778.4139 0.99971523 31.2924 31.2924 31.2924 30641.965 1489.6915 -1853.1326 587.39338 74.650731 + 91 45.5 301.65395 -6810.9964 2761.3606 -9572.357 -6518.1161 0.99970299 31.292528 31.292528 31.292528 30642.34 1268.4884 -1099.9741 1797.6215 655.37862 + 92 46 296.17876 -6807.9692 2711.2404 -9519.2096 -6203.0128 0.99969064 31.292657 31.292657 31.292657 30642.719 1255.8643 -213.35274 3018.5735 1353.695 + 93 46.5 286.57307 -6803.8838 2623.3093 -9427.1931 -5910.8761 0.99967804 31.292788 31.292788 31.292788 30643.105 1352.9827 627.31921 4014.4029 1998.2349 + 94 47 277.99571 -6800.3828 2544.7916 -9345.1744 -5742.5465 0.99966507 31.292923 31.292923 31.292923 30643.503 1385.1351 1197.0094 4518.9523 2367.0322 + 95 47.5 274.7664 -6798.6156 2515.2302 -9313.8458 -5777.09 0.99965166 31.293063 31.293063 31.293063 30643.914 1199.8572 1321.6506 4335.7486 2285.7521 + 96 48 278.39771 -6798.7608 2548.4714 -9347.2323 -6036.531 0.99963783 31.293208 31.293208 31.293208 30644.338 743.00842 953.55195 3420.0351 1705.5318 + 97 48.5 287.16411 -6800.1778 2628.7197 -9428.8975 -6475.4824 0.99962369 31.293355 31.293355 31.293355 30644.771 86.337275 188.88113 1904.3227 726.51369 + 98 49 297.10777 -6801.7495 2719.7446 -9521.4941 -6997.3713 0.99960941 31.293504 31.293504 31.293504 30645.209 -599.55095 -772.39775 58.841549 -437.70238 + 99 49.5 303.90654 -6802.3436 2781.9811 -9584.3246 -7488.8298 0.99959522 31.293652 31.293652 31.293652 30645.644 -1117.3318 -1699.9171 -1790.708 -1535.9857 + 100 50 304.78474 -6801.3513 2790.0202 -9591.3715 -7857.635 0.99958131 31.293797 31.293797 31.293797 30646.071 -1329.6444 -2407.7889 -3352.6468 -2363.3601 +Loop time of 302.114 on 1 procs for 100 steps with 3072 atoms + +Performance: 0.014 ns/day, 1678.408 hours/ns, 0.331 timesteps/s, 1.017 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 300.35 | 300.35 | 300.35 | 0.0 | 99.41 +Bond | 6.4807e-05 | 6.4807e-05 | 6.4807e-05 | 0.0 | 0.00 +Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 0.07 +Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 0.00 +Output | 0.68581 | 0.68581 | 0.68581 | 0.0 | 0.23 +Modify | 0.84725 | 0.84725 | 0.84725 | 0.0 | 0.28 +Other | | 0.00254 | | | 0.00 + +Nlocal: 3072 ave 3072 max 3072 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12032 ave 12032 max 12032 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 854461 ave 854461 max 854461 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 854461 +Ave neighs/atom = 278.14486 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) + +[MBX] Total MBX fix/pair time= 305.375067 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.58471 0.58471 0.58471 11 0.19% +[MBX] UPDATE_XYZ : 0.054727 0.054727 0.054727 101 0.02% +[MBX] ACCUMULATE_F : 0.125 0.125 0.125 505 0.04% +[MBX] E1B : 0.53076 0.53076 0.53076 101 0.17% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 17.243 17.243 17.243 101 5.65% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 128.42 128.42 128.42 101 42.05% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.37586 0.37586 0.37586 101 0.12% +[MBX] DISP : 15.614 15.614 15.614 101 5.11% +[MBX] DISP_PME : 4.7966 4.7966 4.7966 101 1.57% +[MBX] BUCK : 13.659 13.659 13.659 202 4.47% +[MBX] ELE : 122.6 122.6 122.6 101 40.15% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.12072 0.12072 0.12072 11 0.04% +[MBX] UPDATE_XYZ_LOCAL : 0.10085 0.10085 0.10085 101 0.03% +[MBX] ACCUMULATE_F_LOCAL : 0.066904 0.066904 0.066904 404 0.02% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 10.599 10.599 10.599 101 3.47% +[MBX] ELE_PERMDIP_PME : 3.3264 3.3264 3.3264 101 1.09% +[MBX] ELE_DIPFIELD_REAL : 40.868 40.868 40.868 1212 13.38% +[MBX] ELE_DIPFIELD_PME : 40.861 40.861 40.861 1212 13.38% +[MBX] ELE_GRAD_REAL : 10.736 10.736 10.736 101 3.52% +[MBX] ELE_GRAD_PME : 10.836 10.836 10.836 101 3.55% +[MBX] ELE_GRAD_FIN : 0.17889 0.17889 0.17889 101 0.06% +[MBX] ELE_PME_SETUP : 0.00023353 0.00023353 0.00023353 1414 0.00% +[MBX] ELE_PME_C : 6.4896 6.4896 6.4896 202 2.13% +[MBX] ELE_PME_D : 44.48 44.48 44.48 1313 14.57% +[MBX] ELE_PME_E : 3.893 3.893 3.893 101 1.27% +[MBX] DISP_PME_SETUP : 0.2303 0.2303 0.2303 101 0.08% +[MBX] DISP_PME_E : 4.3729 4.3729 4.3729 101 1.43% +[MBX] ELE_COMM_REVFOR : 0.052577 0.052577 0.052577 1313 0.02% +[MBX] ELE_COMM_REVSET : 0.00077852 0.00077852 0.00077852 11 0.00% +[MBX] ELE_COMM_REV : 0.00070067 0.00070067 0.00070067 1302 0.00% +[MBX] ELE_COMM_FORSET : 0.0036329 0.0036329 0.0036329 11 0.00% +[MBX] ELE_COMM_FOR : 0.03704 0.03704 0.03704 1302 0.01% +Total wall time: 0:05:05 diff --git a/examples/PACKAGES/mbx/1024h2o/mbx.json b/examples/PACKAGES/mbx/1024h2o/mbx.json new file mode 100644 index 00000000000..bba72b3cd19 --- /dev/null +++ b/examples/PACKAGES/mbx/1024h2o/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + diff --git a/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o b/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o new file mode 100644 index 00000000000..70d4e23f77b --- /dev/null +++ b/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o @@ -0,0 +1,58 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/2048h2o/initial.data b/examples/PACKAGES/mbx/2048h2o/initial.data new file mode 100644 index 00000000000..ff39a238569 --- /dev/null +++ b/examples/PACKAGES/mbx/2048h2o/initial.data @@ -0,0 +1,18461 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 6500 + +6144 atoms +2 atom types +4096 bonds +1 bond types +2048 angles +1 angle types + +0 39.461426 xlo xhi +0 39.461426 ylo yhi +0 39.461426 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +1 1 1 -1.1128 29.56636 0.00648 6.97557 0 0 0 +2 1 2 0.5564 29.95047 0.88791 7.00812 0 0 0 +3 1 2 0.5564 29.70378 39.06619 7.85246 0 0 0 +4 2 1 -1.1128 34.6973 1.86861 22.80911 0 0 0 +5 2 2 0.5564 34.69298 2.76888 22.44554 0 0 0 +6 2 2 0.5564 34.04125 1.81567 23.52934 0 0 0 +7 3 1 -1.1128 0.95023 24.40811 7.45069 0 0 0 +8 3 2 0.5564 1.36113 23.58991 7.64076 0 0 0 +9 3 2 0.5564 0.96063 24.53209 6.44271 0 0 0 +10 4 1 -1.1128 5.23822 24.01857 28.65218 0 0 0 +11 4 2 0.5564 4.82185 24.86938 28.71731 0 0 0 +12 4 2 0.5564 5.52979 23.97431 27.70218 0 0 0 +13 5 1 -1.1128 9.87266 34.95015 32.87645 0 0 0 +14 5 2 0.5564 9.30399 34.37989 32.29684 0 0 0 +15 5 2 0.5564 10.50328 35.27645 32.27916 0 0 0 +16 6 1 -1.1128 20.0441 35.27219 30.74492 0 0 0 +17 6 2 0.5564 19.56629 36.06478 31.06785 0 0 0 +18 6 2 0.5564 20.85568 35.62162 30.43102 0 0 0 +19 7 1 -1.1128 26.04369 21.76783 37.28553 0 0 0 +20 7 2 0.5564 25.6307 21.50112 38.13422 0 0 0 +21 7 2 0.5564 25.91649 20.92665 36.86355 0 0 0 +22 8 1 -1.1128 3.71911 15.91649 21.52013 0 0 0 +23 8 2 0.5564 2.96677 16.42301 21.0989 0 0 0 +24 8 2 0.5564 4.45629 15.86187 20.90906 0 0 0 +25 9 1 -1.1128 34.64621 2.04682 4.544 0 0 0 +26 9 2 0.5564 33.73967 2.11367 4.22517 0 0 0 +27 9 2 0.5564 34.75859 2.25129 5.50146 0 0 0 +28 10 1 -1.1128 1.10454 5.05582 19.1645 0 0 0 +29 10 2 0.5564 0.81069 4.1973 19.52435 0 0 0 +30 10 2 0.5564 2.08578 5.02002 19.00306 0 0 0 +31 11 1 -1.1128 9.42587 16.36886 31.72585 0 0 0 +32 11 2 0.5564 10.14366 15.79547 31.365 0 0 0 +33 11 2 0.5564 9.23443 17.07438 31.08984 0 0 0 +34 12 1 -1.1128 0.84629 29.2698 20.71859 0 0 0 +35 12 2 0.5564 1.70764 29.37552 20.37141 0 0 0 +36 12 2 0.5564 0.99363 28.50758 21.32875 0 0 0 +37 13 1 -1.1128 26.99542 0.88647 0.70042 0 0 0 +38 13 2 0.5564 27.72833 1.35426 0.18677 0 0 0 +39 13 2 0.5564 26.92684 1.41928 1.52012 0 0 0 +40 14 1 -1.1128 13.49336 7.15132 23.18373 0 0 0 +41 14 2 0.5564 13.73639 8.02226 22.85152 0 0 0 +42 14 2 0.5564 14.34163 6.75605 23.40494 0 0 0 +43 15 1 -1.1128 24.56252 21.26032 4.08139 0 0 0 +44 15 2 0.5564 23.59688 21.33874 3.82516 0 0 0 +45 15 2 0.5564 24.70269 21.82535 4.86412 0 0 0 +46 16 1 -1.1128 11.8037 28.78984 8.10812 0 0 0 +47 16 2 0.5564 12.12539 29.48358 8.72557 0 0 0 +48 16 2 0.5564 11.75462 28.0189 8.68625 0 0 0 +49 17 1 -1.1128 25.66403 30.1434 6.75553 0 0 0 +50 17 2 0.5564 25.23813 29.39997 6.30666 0 0 0 +51 17 2 0.5564 25.06235 30.30513 7.49861 0 0 0 +52 18 1 -1.1128 0.63009 25.85779 27.52609 0 0 0 +53 18 2 0.5564 1.36413 25.29069 27.32222 0 0 0 +54 18 2 0.5564 0.59359 25.78693 28.503 0 0 0 +55 19 1 -1.1128 11.89443 16.15586 35.59727 0 0 0 +56 19 2 0.5564 12.02486 16.7577 36.3549 0 0 0 +57 19 2 0.5564 11.28019 16.68077 34.98559 0 0 0 +58 20 1 -1.1128 7.76641 11.01919 17.29233 0 0 0 +59 20 2 0.5564 7.57972 10.50284 16.49879 0 0 0 +60 20 2 0.5564 7.31895 11.86955 17.12933 0 0 0 +61 21 1 -1.1128 24.9081 31.97776 11.28943 0 0 0 +62 21 2 0.5564 24.66793 32.86668 11.57991 0 0 0 +63 21 2 0.5564 25.8578 31.85784 11.57084 0 0 0 +64 22 1 -1.1128 35.25283 31.5581 24.93037 0 0 0 +65 22 2 0.5564 34.96142 32.17637 24.2709 0 0 0 +66 22 2 0.5564 36.18935 31.80615 25.05562 0 0 0 +67 23 1 -1.1128 24.92409 5.36014 1.52171 0 0 0 +68 23 2 0.5564 24.17655 4.88876 1.13386 0 0 0 +69 23 2 0.5564 25.50353 4.65592 1.91202 0 0 0 +70 24 1 -1.1128 22.72275 15.77847 18.55805 0 0 0 +71 24 2 0.5564 22.31591 15.22424 19.27567 0 0 0 +72 24 2 0.5564 23.39628 15.1698 18.23598 0 0 0 +73 25 1 -1.1128 2.98404 38.93872 3.76884 0 0 0 +74 25 2 0.5564 3.80012 39.30279 4.18356 0 0 0 +75 25 2 0.5564 2.38291 0.21678 3.79582 0 -1 0 +76 26 1 -1.1128 2.84224 36.40401 26.36062 0 0 0 +77 26 2 0.5564 2.21569 36.24552 25.64014 0 0 0 +78 26 2 0.5564 3.37916 35.56599 26.45452 0 0 0 +79 27 1 -1.1128 11.05723 19.99273 32.57925 0 0 0 +80 27 2 0.5564 11.01035 19.27836 33.23285 0 0 0 +81 27 2 0.5564 10.87754 20.89688 33.09463 0 0 0 +82 28 1 -1.1128 34.61634 29.13205 20.22185 0 0 0 +83 28 2 0.5564 33.76944 29.27918 19.8114 0 0 0 +84 28 2 0.5564 34.99087 28.45063 19.60747 0 0 0 +85 29 1 -1.1128 24.57168 25.84161 37.26343 0 0 0 +86 29 2 0.5564 24.75612 25.10927 36.64194 0 0 0 +87 29 2 0.5564 24.1888 26.65203 36.84538 0 0 0 +88 30 1 -1.1128 28.02121 2.53769 15.59692 0 0 0 +89 30 2 0.5564 27.38854 1.80922 15.69744 0 0 0 +90 30 2 0.5564 27.6854 3.29176 16.10126 0 0 0 +91 31 1 -1.1128 24.12504 23.30974 36.10289 0 0 0 +92 31 2 0.5564 24.11469 22.90611 35.21751 0 0 0 +93 31 2 0.5564 24.61586 22.72724 36.63535 0 0 0 +94 32 1 -1.1128 19.18067 20.7229 28.43616 0 0 0 +95 32 2 0.5564 19.05517 20.85676 27.47221 0 0 0 +96 32 2 0.5564 20.14452 20.52879 28.5995 0 0 0 +97 33 1 -1.1128 0.39617 37.68829 6.20149 0 0 0 +98 33 2 0.5564 0.11433 38.50833 5.85289 0 0 0 +99 33 2 0.5564 0.82506 37.23176 5.47034 -1 0 0 +100 34 1 -1.1128 4.87126 33.27264 36.88548 0 0 0 +101 34 2 0.5564 4.35905 33.81265 37.51455 0 0 0 +102 34 2 0.5564 4.53555 33.6391 36.02366 0 0 0 +103 35 1 -1.1128 4.13952 22.93812 15.43534 0 0 0 +104 35 2 0.5564 3.92248 23.88217 15.28305 0 0 0 +105 35 2 0.5564 4.84257 22.93425 16.15448 0 0 0 +106 36 1 -1.1128 36.85874 14.72522 21.94503 0 0 0 +107 36 2 0.5564 36.44417 14.74499 22.81791 0 0 0 +108 36 2 0.5564 37.2624 13.8832 21.85235 0 0 0 +109 37 1 -1.1128 15.65686 16.96496 35.84958 0 0 0 +110 37 2 0.5564 14.71725 17.0968 36.08985 0 0 0 +111 37 2 0.5564 16.04956 17.84266 35.84724 0 0 0 +112 38 1 -1.1128 25.75194 27.60165 25.10862 0 0 0 +113 38 2 0.5564 25.86843 27.98952 25.98346 0 0 0 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28.74844 6.69459 35.21925 0 0 0 +135 45 2 0.5564 27.34038 6.31588 34.52461 0 0 0 +136 46 1 -1.1128 23.06373 0.60449 13.9908 0 -1 0 +137 46 2 0.5564 22.17297 1.08022 13.70821 0 -1 0 +138 46 2 0.5564 22.90022 39.09935 13.92442 0 0 0 +139 47 1 -1.1128 26.48792 18.37332 7.49496 0 0 0 +140 47 2 0.5564 27.08084 17.62464 7.32234 0 0 0 +141 47 2 0.5564 25.77243 18.00541 7.98208 0 0 0 +142 48 1 -1.1128 23.51483 20.19655 15.62325 0 0 0 +143 48 2 0.5564 23.37676 20.26179 16.57298 0 0 0 +144 48 2 0.5564 24.44336 20.35678 15.44069 0 0 0 +145 49 1 -1.1128 33.34148 37.06228 14.90631 0 0 0 +146 49 2 0.5564 34.11669 36.50799 14.87746 0 0 0 +147 49 2 0.5564 33.21063 36.98939 15.88812 0 0 0 +148 50 1 -1.1128 25.70915 28.34994 27.70676 0 0 0 +149 50 2 0.5564 25.80307 28.88161 28.52641 0 0 0 +150 50 2 0.5564 25.68405 27.36581 27.9518 0 0 0 +151 51 1 -1.1128 35.56926 13.4153 5.40536 0 0 0 +152 51 2 0.5564 36.02289 12.75083 4.83524 0 0 0 +153 51 2 0.5564 35.16185 12.99837 6.23414 0 0 0 +154 52 1 -1.1128 29.99437 8.00659 22.11887 0 0 0 +155 52 2 0.5564 29.93995 8.41353 21.25435 0 0 0 +156 52 2 0.5564 29.0953 8.15546 22.45244 0 0 0 +157 53 1 -1.1128 8.67294 33.86017 6.9642 0 0 0 +158 53 2 0.5564 9.47289 33.60718 6.5121 0 0 0 +159 53 2 0.5564 8.85292 34.43001 7.7357 0 0 0 +160 54 1 -1.1128 14.53973 33.31659 22.35573 0 0 0 +161 54 2 0.5564 13.95693 32.83587 21.81927 0 0 0 +162 54 2 0.5564 14.99598 34.04976 21.928 0 0 0 +163 55 1 -1.1128 21.27389 4.95511 37.43938 0 0 0 +164 55 2 0.5564 20.80779 5.81775 37.4332 0 0 0 +165 55 2 0.5564 20.92458 4.49663 36.63075 0 0 0 +166 56 1 -1.1128 4.87224 12.10494 21.62981 0 0 0 +167 56 2 0.5564 4.09871 12.5477 21.13368 0 0 0 +168 56 2 0.5564 5.59565 11.97006 20.95743 0 0 0 +169 57 1 -1.1128 26.40834 15.94666 9.97713 0 0 0 +170 57 2 0.5564 26.40499 15.22799 9.35735 0 0 0 +171 57 2 0.5564 27.21239 16.48596 9.88781 0 0 0 +172 58 1 -1.1128 28.31895 21.09762 20.22636 0 0 0 +173 58 2 0.5564 28.70327 20.25961 19.78997 0 0 0 +174 58 2 0.5564 29.08142 21.60396 20.57388 0 0 0 +175 59 1 -1.1128 33.31772 29.73677 4.62222 0 0 0 +176 59 2 0.5564 32.50987 30.25108 4.57821 0 0 0 +177 59 2 0.5564 33.01967 28.84017 4.76818 0 0 0 +178 60 1 -1.1128 28.93392 29.83946 26.84463 0 0 0 +179 60 2 0.5564 29.49797 30.13702 26.06952 0 0 0 +180 60 2 0.5564 29.16404 28.88786 26.97893 0 0 0 +181 61 1 -1.1128 13.0531 1.12084 39.46096 0 0 0 +182 61 2 0.5564 13.65792 1.75513 0.40987 0 0 0 +183 61 2 0.5564 12.19495 1.57398 39.19429 0 0 0 +184 62 1 -1.1128 6.94427 10.99582 19.89349 0 0 0 +185 62 2 0.5564 7.09755 10.14171 20.34174 0 0 0 +186 62 2 0.5564 7.24719 10.70713 19.02103 0 0 0 +187 63 1 -1.1128 12.18745 20.48257 5.29539 0 0 0 +188 63 2 0.5564 12.54838 21.30968 5.00793 0 0 0 +189 63 2 0.5564 12.90752 19.81164 5.18013 0 0 0 +190 64 1 -1.1128 13.57716 2.11478 33.31696 0 0 0 +191 64 2 0.5564 12.89516 2.07679 34.01944 0 1 0 +192 64 2 0.5564 13.83342 1.18299 33.39663 0 1 0 +193 65 1 -1.1128 8.74998 36.17885 2.5865 0 0 0 +194 65 2 0.5564 8.88552 35.24187 2.50076 0 0 0 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34.45012 23.60705 32.34739 0 0 0 +216 72 2 0.5564 35.89102 23.17797 32.18844 0 0 0 +217 73 1 -1.1128 30.352 7.53654 35.98072 0 0 0 +218 73 2 0.5564 30.86759 6.79548 36.24477 0 0 0 +219 73 2 0.5564 30.90642 8.17388 35.48548 0 0 0 +220 74 1 -1.1128 33.09922 21.72793 13.76831 0 0 0 +221 74 2 0.5564 32.68697 20.8436 13.35571 0 0 0 +222 74 2 0.5564 32.63175 22.49225 13.37642 0 0 0 +223 75 1 -1.1128 24.19279 29.87838 0.14253 0 0 0 +224 75 2 0.5564 24.61335 29.78265 1.05729 0 0 0 +225 75 2 0.5564 23.70476 30.77866 0.16993 0 0 0 +226 76 1 -1.1128 27.12012 29.29888 15.2346 0 0 0 +227 76 2 0.5564 27.72898 29.51147 14.50899 0 0 0 +228 76 2 0.5564 26.57664 28.60898 14.78041 0 0 0 +229 77 1 -1.1128 6.40655 11.64715 0.81116 0 0 0 +230 77 2 0.5564 6.91274 12.13254 0.1742 0 0 0 +231 77 2 0.5564 6.69637 10.73112 0.64241 0 0 0 +232 78 1 -1.1128 7.18205 12.16187 10.49039 0 0 0 +233 78 2 0.5564 6.20273 12.27182 10.49835 0 0 0 +234 78 2 0.5564 7.40416 12.23954 11.45054 0 0 0 +235 79 1 -1.1128 13.60852 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28.06442 0.07797 35.81357 0 0 0 +5827 1943 1 -1.1128 23.16652 25.00316 22.45758 0 0 0 +5828 1943 2 0.5564 23.3364 25.758 21.85326 0 0 0 +5829 1943 2 0.5564 22.45982 24.51147 22.01767 0 0 0 +5830 1944 1 -1.1128 21.00326 15.29608 25.83431 0 0 0 +5831 1944 2 0.5564 20.40756 14.8959 26.46829 0 0 0 +5832 1944 2 0.5564 20.90515 16.24418 25.97493 0 0 0 +5833 1945 1 -1.1128 1.55793 9.51061 32.03646 0 0 0 +5834 1945 2 0.5564 1.90693 9.75348 31.14233 0 0 0 +5835 1945 2 0.5564 1.88801 10.26542 32.56882 0 0 0 +5836 1946 1 -1.1128 38.15368 15.63108 19.53439 0 0 0 +5837 1946 2 0.5564 37.64096 15.53345 20.36268 0 0 0 +5838 1946 2 0.5564 38.02256 16.54992 19.27048 0 0 0 +5839 1947 1 -1.1128 28.67333 21.35665 34.24967 0 0 0 +5840 1947 2 0.5564 27.98179 21.98943 34.55068 0 0 0 +5841 1947 2 0.5564 29.34546 21.14332 34.90983 0 0 0 +5842 1948 1 -1.1128 29.69643 24.76761 23.9484 0 0 0 +5843 1948 2 0.5564 30.41225 24.1718 24.05494 0 0 0 +5844 1948 2 0.5564 29.97702 25.36783 23.25564 0 0 0 +5845 1949 1 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31.8133 26.47218 7.41769 0 0 0 +5865 1955 2 0.5564 30.50022 25.87755 7.71165 0 0 0 +5866 1956 1 -1.1128 24.80157 27.47152 31.78008 0 0 0 +5867 1956 2 0.5564 25.65628 27.10856 31.28234 0 0 0 +5868 1956 2 0.5564 23.95643 27.08814 31.45102 0 0 0 +5869 1957 1 -1.1128 15.83463 8.76447 12.18671 0 0 0 +5870 1957 2 0.5564 15.56879 9.69191 12.34441 0 0 0 +5871 1957 2 0.5564 16.31541 8.91949 11.37729 0 0 0 +5872 1958 1 -1.1128 17.39592 38.86964 25.29432 0 0 0 +5873 1958 2 0.5564 18.26236 39.04195 25.57585 0 0 0 +5874 1958 2 0.5564 16.82837 39.37434 25.96307 0 0 0 +5875 1959 1 -1.1128 14.00335 27.20104 2.95888 0 0 0 +5876 1959 2 0.5564 13.06461 27.04179 2.9562 0 0 0 +5877 1959 2 0.5564 14.30193 27.83567 3.60544 0 0 0 +5878 1960 1 -1.1128 8.55797 27.86854 27.64531 0 0 0 +5879 1960 2 0.5564 9.04291 27.03087 27.28447 0 0 0 +5880 1960 2 0.5564 7.83041 28.02075 26.99434 0 0 0 +5881 1961 1 -1.1128 3.12436 2.21873 28.64274 0 0 0 +5882 1961 2 0.5564 3.78965 2.82881 28.22434 0 0 0 +5883 1961 2 0.5564 3.05742 1.43207 28.17669 0 0 0 +5884 1962 1 -1.1128 5.97185 13.88696 14.58288 0 0 0 +5885 1962 2 0.5564 6.15791 14.06524 15.5478 0 0 0 +5886 1962 2 0.5564 5.86375 14.71177 14.07557 0 0 0 +5887 1963 1 -1.1128 9.69469 25.52683 33.31506 0 0 0 +5888 1963 2 0.5564 10.37064 25.84162 33.89444 0 0 0 +5889 1963 2 0.5564 9.88449 25.83183 32.4083 0 0 0 +5890 1964 1 -1.1128 2.66902 32.67949 22.79881 0 0 0 +5891 1964 2 0.5564 2.93793 31.83441 23.11946 0 0 0 +5892 1964 2 0.5564 2.55784 33.37149 23.451 0 0 0 +5893 1965 1 -1.1128 28.70216 2.87714 33.95914 0 0 0 +5894 1965 2 0.5564 29.43005 2.81153 33.32509 0 0 0 +5895 1965 2 0.5564 28.73885 3.75579 34.17325 0 0 0 +5896 1966 1 -1.1128 31.34497 10.34477 23.26299 0 0 0 +5897 1966 2 0.5564 30.48183 10.80019 23.29399 0 0 0 +5898 1966 2 0.5564 31.10322 9.46369 22.9077 0 0 0 +5899 1967 1 -1.1128 28.87203 24.80269 7.72219 0 0 0 +5900 1967 2 0.5564 28.62942 25.08624 6.812 0 0 0 +5901 1967 2 0.5564 28.70694 23.82945 7.79856 0 0 0 +5902 1968 1 -1.1128 27.67513 25.48815 20.91606 0 0 0 +5903 1968 2 0.5564 27.3205 26.31221 21.23498 0 0 0 +5904 1968 2 0.5564 27.59447 24.90509 21.68729 0 0 0 +5905 1969 1 -1.1128 31.58387 3.52154 0.02965 0 0 0 +5906 1969 2 0.5564 31.54442 4.1282 38.76074 0 0 0 +5907 1969 2 0.5564 32.54581 3.30933 0.19706 0 0 0 +5908 1970 1 -1.1128 30.12391 36.9348 33.14562 0 0 0 +5909 1970 2 0.5564 29.3173 37.42692 32.89212 0 0 0 +5910 1970 2 0.5564 30.15554 36.86985 34.12532 0 0 0 +5911 1971 1 -1.1128 37.12547 26.00293 22.73702 0 0 0 +5912 1971 2 0.5564 37.49487 26.51041 21.99376 0 0 0 +5913 1971 2 0.5564 36.20722 26.20155 22.80101 0 0 0 +5914 1972 1 -1.1128 25.94816 10.65893 33.30465 0 0 0 +5915 1972 2 0.5564 26.37708 10.65579 32.4622 0 0 0 +5916 1972 2 0.5564 25.03583 10.62177 33.04847 0 0 0 +5917 1973 1 -1.1128 16.22708 30.70222 2.427 0 0 0 +5918 1973 2 0.5564 15.35697 31.10518 2.6973 0 0 0 +5919 1973 2 0.5564 16.39894 31.07778 1.51368 0 0 0 +5920 1974 1 -1.1128 27.8622 36.62078 30.78402 0 0 0 +5921 1974 2 0.5564 27.26969 36.3179 30.0714 0 0 0 +5922 1974 2 0.5564 28.67558 36.74774 30.29919 0 0 0 +5923 1975 1 -1.1128 17.53747 21.53867 11.55735 0 0 0 +5924 1975 2 0.5564 18.41597 21.73792 11.19343 0 0 0 +5925 1975 2 0.5564 17.53657 20.73256 12.25851 0 0 0 +5926 1976 1 -1.1128 23.66424 14.33341 25.46386 0 0 0 +5927 1976 2 0.5564 22.89041 14.65971 25.91053 0 0 0 +5928 1976 2 0.5564 24.40078 14.90209 25.7527 0 0 0 +5929 1977 1 -1.1128 0.78938 32.79722 35.99284 0 0 0 +5930 1977 2 0.5564 0.89761 31.99627 35.47777 0 0 0 +5931 1977 2 0.5564 0.57934 32.5196 36.87754 0 0 0 +5932 1978 1 -1.1128 32.28075 30.32901 11.82679 0 0 0 +5933 1978 2 0.5564 32.77016 31.02326 11.40453 0 0 0 +5934 1978 2 0.5564 32.39532 29.5477 11.24246 0 0 0 +5935 1979 1 -1.1128 7.88842 13.07366 35.33958 0 0 0 +5936 1979 2 0.5564 8.01133 13.03478 36.27149 0 0 0 +5937 1979 2 0.5564 7.65112 14.02249 35.36268 0 0 0 +5938 1980 1 -1.1128 4.38552 9.72453 22.69751 0 0 0 +5939 1980 2 0.5564 5.21483 9.2342 22.82494 0 0 0 +5940 1980 2 0.5564 4.53955 10.67771 22.39403 0 0 0 +5941 1981 1 -1.1128 23.8435 2.33929 6.52086 0 0 0 +5942 1981 2 0.5564 23.20408 1.71819 6.92029 0 0 0 +5943 1981 2 0.5564 24.62039 1.78966 6.53336 0 0 0 +5944 1982 1 -1.1128 32.3338 35.55695 8.47145 0 0 0 +5945 1982 2 0.5564 31.91907 34.71294 8.73801 0 0 0 +5946 1982 2 0.5564 33.16671 35.79467 8.96477 0 0 0 +5947 1983 1 -1.1128 16.82234 2.69887 25.47429 0 0 0 +5948 1983 2 0.5564 16.08339 3.25677 25.21203 0 0 0 +5949 1983 2 0.5564 17.3012 2.4644 24.64879 0 0 0 +5950 1984 1 -1.1128 19.70603 6.58403 5.67024 0 0 0 +5951 1984 2 0.5564 20.1788 7.39403 5.69047 0 0 0 +5952 1984 2 0.5564 20.14888 6.13389 6.37333 0 0 0 +5953 1985 1 -1.1128 11.5922 38.06879 9.17483 0 0 0 +5954 1985 2 0.5564 11.64052 38.22181 8.17762 0 0 0 +5955 1985 2 0.5564 10.64062 37.96538 9.34566 0 0 0 +5956 1986 1 -1.1128 29.07793 34.47675 27.17213 0 0 0 +5957 1986 2 0.5564 29.90014 34.2141 26.80433 0 0 0 +5958 1986 2 0.5564 28.78612 33.69231 27.66355 0 0 0 +5959 1987 1 -1.1128 2.38757 18.35305 31.92271 0 0 0 +5960 1987 2 0.5564 2.22363 17.42254 31.58365 0 0 0 +5961 1987 2 0.5564 3.2954 18.62375 32.01353 0 0 0 +5962 1988 1 -1.1128 34.48116 29.01874 10.21534 0 0 0 +5963 1988 2 0.5564 34.60325 28.11778 10.66374 0 0 0 +5964 1988 2 0.5564 35.37897 29.33954 9.83518 0 0 0 +5965 1989 1 -1.1128 23.86213 30.96526 8.92363 0 0 0 +5966 1989 2 0.5564 23.53508 31.82805 8.56625 0 0 0 +5967 1989 2 0.5564 24.31356 31.24793 9.71305 0 0 0 +5968 1990 1 -1.1128 15.51247 35.00283 29.52199 0 0 0 +5969 1990 2 0.5564 15.00891 35.82519 29.28112 0 0 0 +5970 1990 2 0.5564 15.08981 34.25122 29.10918 0 0 0 +5971 1991 1 -1.1128 16.7273 18.48326 23.67192 0 0 0 +5972 1991 2 0.5564 17.56827 18.44878 23.12864 0 0 0 +5973 1991 2 0.5564 16.06621 18.18374 22.96482 0 0 0 +5974 1992 1 -1.1128 25.13061 24.89204 24.7767 0 0 0 +5975 1992 2 0.5564 25.49642 24.31086 24.05284 0 0 0 +5976 1992 2 0.5564 24.15601 24.89872 24.68325 0 0 0 +5977 1993 1 -1.1128 36.30594 37.73809 32.60577 0 0 0 +5978 1993 2 0.5564 35.65984 37.41065 33.19844 0 0 0 +5979 1993 2 0.5564 35.68665 38.18992 31.94983 0 0 0 +5980 1994 1 -1.1128 35.07938 3.46918 10.69379 0 0 0 +5981 1994 2 0.5564 36.00211 3.37818 10.92419 0 0 0 +5982 1994 2 0.5564 34.83465 4.219 11.25016 0 0 0 +5983 1995 1 -1.1128 5.95493 11.01128 35.56486 0 0 0 +5984 1995 2 0.5564 6.41538 10.14199 35.49582 0 0 0 +5985 1995 2 0.5564 6.52351 11.75114 35.31168 0 0 0 +5986 1996 1 -1.1128 13.1383 17.6979 5.23558 0 0 0 +5987 1996 2 0.5564 13.86366 17.07911 5.23031 0 0 0 +5988 1996 2 0.5564 12.44124 17.24314 5.7473 0 0 0 +5989 1997 1 -1.1128 16.1576 31.18366 23.21305 0 0 0 +5990 1997 2 0.5564 15.88359 30.28255 22.91581 0 0 0 +5991 1997 2 0.5564 15.60808 31.83064 22.76032 0 0 0 +5992 1998 1 -1.1128 18.47693 35.94371 15.23541 0 0 0 +5993 1998 2 0.5564 17.98609 35.14394 14.88032 0 0 0 +5994 1998 2 0.5564 18.0516 36.40222 15.96863 0 0 0 +5995 1999 1 -1.1128 22.64699 11.66001 29.52333 0 0 0 +5996 1999 2 0.5564 22.06681 11.84943 28.75725 0 0 0 +5997 1999 2 0.5564 22.13054 12.03539 30.24372 0 0 0 +5998 2000 1 -1.1128 20.58137 12.63961 23.18117 0 0 0 +5999 2000 2 0.5564 21.52401 12.80755 23.1252 0 0 0 +6000 2000 2 0.5564 20.41181 12.08273 22.3733 0 0 0 +6001 2001 1 -1.1128 0.15798 12.69382 34.44536 0 0 0 +6002 2001 2 0.5564 38.59998 12.69157 34.34953 0 0 0 +6003 2001 2 0.5564 0.40603 13.51632 34.89107 -1 0 0 +6004 2002 1 -1.1128 32.30736 35.24857 24.51656 0 0 0 +6005 2002 2 0.5564 32.78722 34.49783 24.09855 0 0 0 +6006 2002 2 0.5564 31.92507 34.94644 25.35044 0 0 0 +6007 2003 1 -1.1128 34.04994 30.31289 2.09153 0 0 0 +6008 2003 2 0.5564 33.92977 30.21761 3.04222 0 0 0 +6009 2003 2 0.5564 34.65327 29.64945 1.66188 0 0 0 +6010 2004 1 -1.1128 34.42495 29.01681 22.83705 0 0 0 +6011 2004 2 0.5564 34.53572 28.86315 21.86438 0 0 0 +6012 2004 2 0.5564 34.63573 28.22253 23.31263 0 0 0 +6013 2005 1 -1.1128 20.96115 7.64256 33.91871 0 0 0 +6014 2005 2 0.5564 21.1659 8.4232 33.46426 0 0 0 +6015 2005 2 0.5564 21.44897 6.84215 33.68904 0 0 0 +6016 2006 1 -1.1128 20.62321 4.02637 16.05421 0 0 0 +6017 2006 2 0.5564 19.97167 3.57329 15.48182 0 0 0 +6018 2006 2 0.5564 20.13088 4.73164 16.52932 0 0 0 +6019 2007 1 -1.1128 26.9069 34.07916 32.54738 0 0 0 +6020 2007 2 0.5564 27.1195 34.83701 31.91532 0 0 0 +6021 2007 2 0.5564 27.63708 33.45704 32.5496 0 0 0 +6022 2008 1 -1.1128 17.50918 19.62911 16.24159 0 0 0 +6023 2008 2 0.5564 17.12765 20.28674 16.82652 0 0 0 +6024 2008 2 0.5564 17.13085 18.72051 16.49939 0 0 0 +6025 2009 1 -1.1128 31.48934 1.49505 33.74419 0 0 0 +6026 2009 2 0.5564 31.31524 0.61697 33.32962 0 0 0 +6027 2009 2 0.5564 31.31867 1.30375 34.68498 0 0 0 +6028 2010 1 -1.1128 29.31528 28.77667 8.99417 0 0 0 +6029 2010 2 0.5564 29.42445 29.60003 8.57091 0 0 0 +6030 2010 2 0.5564 29.5434 28.09737 8.2781 0 0 0 +6031 2011 1 -1.1128 0.36658 9.01843 27.65378 -1 0 0 +6032 2011 2 0.5564 1.10732 9.5231 28.14398 0 0 0 +6033 2011 2 0.5564 39.32995 9.73574 27.2596 0 0 0 +6034 2012 1 -1.1128 4.48149 11.93512 11.31717 0 0 0 +6035 2012 2 0.5564 4.00928 12.32336 12.07745 0 0 0 +6036 2012 2 0.5564 3.77763 11.73616 10.73267 0 0 0 +6037 2013 1 -1.1128 16.12936 19.75687 35.62672 0 0 0 +6038 2013 2 0.5564 16.18577 20.56343 36.1774 0 0 0 +6039 2013 2 0.5564 16.30017 19.99132 34.71585 0 0 0 +6040 2014 1 -1.1128 29.6157 38.39939 1.1166 0 0 0 +6041 2014 2 0.5564 29.56484 37.39624 1.08675 0 0 0 +6042 2014 2 0.5564 30.38633 38.55038 1.68549 0 -1 0 +6043 2015 1 -1.1128 17.4194 7.75549 31.75321 0 0 0 +6044 2015 2 0.5564 18.35513 7.64167 31.4471 0 0 0 +6045 2015 2 0.5564 16.91363 6.87888 31.74891 0 0 0 +6046 2016 1 -1.1128 20.13303 27.00247 16.12032 0 0 0 +6047 2016 2 0.5564 19.73155 27.18802 15.26976 0 0 0 +6048 2016 2 0.5564 19.45889 26.47711 16.57217 0 0 0 +6049 2017 1 -1.1128 2.69791 37.31773 8.20328 0 0 0 +6050 2017 2 0.5564 2.38966 36.60094 8.79008 0 0 0 +6051 2017 2 0.5564 2.03362 37.5029 7.51399 0 0 0 +6052 2018 1 -1.1128 6.61699 28.17954 25.65692 0 0 0 +6053 2018 2 0.5564 6.63464 29.02879 25.18424 0 0 0 +6054 2018 2 0.5564 5.69141 27.84786 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6141 +2048 1 6143 6142 6144 diff --git a/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 b/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 new file mode 100644 index 00000000000..badd7744f3b --- /dev/null +++ b/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 @@ -0,0 +1,317 @@ +LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0 0 0) to (39.461426 39.461426 39.461426) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6144 atoms + reading velocities ... + 6144 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0 0 0) to (39.461426 39.461426 39.461426) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 4096 bonds + reading angles ... + 2048 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.126 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 21.51 | 21.51 | 21.51 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -13918.204 5456.7126 -19374.917 -15015.24 0.99702167 39.461426 39.461426 39.461426 61449.496 -1562.5265 -1111.7407 -998.11438 -1224.1272 + 1 0.5 298.30034 -13918.381 5462.2121 -19380.594 -14934.63 0.99702178 39.461425 39.461425 39.461425 61449.489 -1570.7743 -1154.1276 -677.04235 -1133.9814 + 2 1 298.56314 -13918.326 5467.0243 -19385.351 -14765.283 0.9970221 39.46142 39.46142 39.46142 61449.469 -1441.0177 -1125.7268 -268.48725 -945.07725 + 3 1.5 298.80584 -13918.198 5471.4685 -19389.667 -14527.626 0.9970226 39.461414 39.461414 39.461414 61449.439 -1178.7998 -1015.9284 154.63624 -680.03066 + 4 2 299.11139 -13918.218 5477.0633 -19395.282 -14252.355 0.99702322 39.461406 39.461406 39.461406 61449.4 -807.63507 -823.31087 512.40626 -372.84656 + 5 2.5 299.4756 -13918.386 5483.7325 -19402.119 -13973.88 0.99702391 39.461396 39.461396 39.461396 61449.358 -369.71915 -557.20818 741.1605 -61.92228 + 6 3 299.80556 -13918.489 5489.7744 -19408.264 -13725.909 0.99702461 39.461387 39.461387 39.461387 61449.315 78.931201 -241.335 807.07979 214.892 + 7 3.5 300.05802 -13918.413 5494.3973 -19412.81 -13539.203 0.99702527 39.461378 39.461378 39.461378 61449.274 480.90117 81.873181 706.65476 423.14304 + 8 4 300.31819 -13918.266 5499.1613 -19417.428 -13438.763 0.99702585 39.461371 39.461371 39.461371 61449.238 791.50378 353.44429 460.22119 535.05642 + 9 4.5 300.72323 -13918.224 5506.5779 -19424.802 -13439.077 0.99702634 39.461364 39.461364 39.461364 61449.208 985.81859 513.12245 105.03623 534.65909 + 10 5 301.32163 -13918.417 5517.5354 -19435.952 -13539.769 0.99702673 39.461359 39.461359 39.461359 61449.184 1054.5914 523.20226 -310.24385 422.51661 + 11 5.5 301.96697 -13918.857 5529.3523 -19448.209 -13724.352 0.99702703 39.461355 39.461355 39.461355 61449.165 996.59609 385.61362 -731.09229 217.03914 + 12 6 302.33011 -13919.285 5536.0017 -19455.286 -13963.133 0.9970273 39.461352 39.461352 39.461352 61449.148 818.1404 138.84969 -1103.7767 -48.92886 + 13 6.5 302.10595 -13919.315 5531.8971 -19451.212 -14221.11 0.99702758 39.461348 39.461348 39.461348 61449.131 537.96531 -164.29946 -1383.9469 -336.76035 + 14 7 301.28852 -13918.872 5516.929 -19435.801 -14467.361 0.99702792 39.461343 39.461343 39.461343 61449.11 188.70291 -480.96057 -1543.8471 -612.0349 + 15 7.5 300.21925 -13918.322 5497.3495 -19415.671 -14679.132 0.99702838 39.461337 39.461337 39.461337 61449.082 -187.11656 -787.76983 -1571.9822 -848.95621 + 16 8 299.32535 -13918.087 5480.9813 -19399.068 -14839.186 0.99702899 39.461329 39.461329 39.461329 61449.045 -543.64565 -1073.263 -1466.5406 -1027.8164 + 17 8.5 298.81074 -13918.24 5471.5582 -19389.798 -14931.467 0.99702978 39.461319 39.461319 39.461319 61448.996 -836.86954 -1323.4375 -1231.548 -1130.6183 + 18 9 298.59411 -13918.503 5467.5914 -19386.094 -14941.368 0.99703079 39.461306 39.461306 39.461306 61448.934 -1028.0816 -1514.1646 -881.87621 -1141.3741 + 19 9.5 298.49601 -13918.64 5465.7951 -19384.435 -14860.794 0.99703201 39.46129 39.46129 39.46129 61448.858 -1088.0829 -1614.379 -451.4774 -1051.3131 + 20 10 298.41522 -13918.668 5464.3157 -19382.983 -14693.042 0.99703342 39.461271 39.461271 39.461271 61448.772 -1003.499 -1594.4125 5.6232569 -864.0961 + 21 10.5 298.347 -13918.65 5463.0666 -19381.717 -14453.814 0.99703499 39.46125 39.46125 39.46125 61448.675 -782.01052 -1435.4041 425.90178 -597.17094 + 22 11 298.33946 -13918.624 5462.9284 -19381.553 -14169.277 0.99703667 39.461228 39.461228 39.461228 61448.571 -453.75579 -1138.3981 753.06682 -279.69568 + 23 11.5 298.44899 -13918.682 5464.9341 -19383.616 -13872.469 0.9970384 39.461205 39.461205 39.461205 61448.464 -67.322281 -728.68226 950.70583 51.567097 + 24 12 298.67236 -13918.883 5469.0243 -19387.908 -13598.095 0.99704013 39.461182 39.461182 39.461182 61448.358 320.84507 -251.73932 1004.7703 357.95869 + 25 12.5 298.90951 -13919.138 5473.3667 -19392.505 -13377.661 0.99704178 39.461161 39.461161 39.461161 61448.256 660.14026 234.88257 917.63587 604.21957 + 26 13 299.033 -13919.251 5475.6279 -19394.879 -13236.764 0.99704333 39.46114 39.46114 39.46114 61448.161 914.84305 669.06225 700.8019 761.56907 + 27 13.5 299.02395 -13919.136 5475.4623 -19394.598 -13194.089 0.99704473 39.461122 39.461122 39.461122 61448.074 1062.4237 992.15034 372.61235 809.06212 + 28 14 299.01642 -13918.996 5475.3244 -19394.32 -13259.551 0.99704599 39.461105 39.461105 39.461105 61447.997 1085.5321 1160.048 -38.003422 735.8589 + 29 14.5 299.14766 -13919.106 5477.7276 -19396.834 -13430.082 0.99704711 39.46109 39.46109 39.46109 61447.928 969.19099 1154.2308 -486.34666 545.69172 + 30 15 299.37071 -13919.433 5481.8118 -19401.245 -13686.444 0.99704813 39.461077 39.461077 39.461077 61447.865 708.06636 985.51305 -913.61655 259.98762 + 31 15.5 299.47534 -13919.679 5483.7277 -19403.407 -13995.657 0.9970491 39.461064 39.461064 39.461064 61447.805 317.28892 687.8067 -1259.4424 -84.782266 + 32 16 299.29515 -13919.642 5480.4283 -19400.07 -14318.444 0.99705009 39.461051 39.461051 39.461051 61447.744 -162.90433 305.24967 -1477.3935 -445.01607 + 33 16.5 298.86068 -13919.404 5472.4726 -19391.876 -14616.647 0.99705116 39.461037 39.461037 39.461037 61447.678 -671.55151 -120.36835 -1542.2067 -778.04217 + 34 17 298.35195 -13919.199 5463.1573 -19382.356 -14857.207 0.99705238 39.461021 39.461021 39.461021 61447.603 -1137.2804 -554.39528 -1448.4494 -1046.7083 + 35 17.5 297.93964 -13919.138 5455.6074 -19374.746 -15013.626 0.99705378 39.461002 39.461002 39.461002 61447.516 -1492.3423 -963.29769 -1208.3294 -1221.3231 + 36 18 297.69783 -13919.175 5451.1796 -19370.355 -15067.597 0.99705542 39.460981 39.460981 39.460981 61447.416 -1686.4455 -1305.6153 -852.46915 -1281.51 + 37 18.5 297.62037 -13919.286 5449.7611 -19369.047 -15011.756 0.99705728 39.460956 39.460956 39.460956 61447.301 -1695.6579 -1531.8487 -429.72032 -1219.0756 + 38 19 297.6447 -13919.452 5450.2067 -19369.659 -14851.378 0.99705938 39.460928 39.460928 39.460928 61447.172 -1523.1549 -1596.4526 -0.17875605 -1039.9287 + 39 19.5 297.68566 -13919.538 5450.9568 -19370.495 -14604.79 0.99706166 39.460898 39.460898 39.460898 61447.031 -1194.8092 -1476.7014 377.50383 -764.66893 + 40 20 297.72701 -13919.457 5451.7139 -19371.171 -14302.96 0.99706408 39.460866 39.460866 39.460866 61446.882 -754.87142 -1186.9542 657.97471 -427.95031 + 41 20.5 297.87198 -13919.331 5454.3685 -19373.699 -13986.291 0.99706659 39.460833 39.460833 39.460833 61446.727 -261.11795 -777.5824 814.53731 -74.721016 + 42 21 298.25177 -13919.374 5461.3228 -19380.697 -13697.278 0.99706911 39.4608 39.4608 39.4608 61446.572 224.60943 -318.63519 837.53761 247.83729 + 43 21.5 298.8682 -13919.68 5472.6103 -19392.291 -13471.868 0.99707158 39.460768 39.460768 39.460768 61446.42 650.52688 118.93515 729.68804 499.71669 + 44 22 299.53023 -13920.098 5484.7328 -19404.83 -13333.486 0.99707396 39.460736 39.460736 39.460736 61446.273 986.5809 474.06859 503.16675 654.60541 + 45 22.5 299.96787 -13920.362 5492.7465 -19413.109 -13292.379 0.99707622 39.460706 39.460706 39.460706 61446.134 1224.0091 699.0128 179.29912 700.77368 + 46 23 300.02043 -13920.388 5493.7089 -19414.097 -13348.65 0.99707835 39.460678 39.460678 39.460678 61446.003 1361.4218 763.19126 -210.58364 638.00982 + 47 23.5 299.71273 -13920.257 5488.0746 -19408.331 -13494.712 0.99708036 39.460652 39.460652 39.460652 61445.879 1389.5693 660.42996 -625.38379 474.87181 + 48 24 299.2068 -13920.044 5478.8104 -19398.854 -13715.874 0.99708229 39.460626 39.460626 39.460626 61445.76 1289.4631 413.68985 -1019.6452 227.83593 + 49 24.5 298.7277 -13919.846 5470.0377 -19389.884 -13990.472 0.99708417 39.460601 39.460601 39.460601 61445.644 1047.5135 69.750485 -1353.7038 -78.813265 + 50 25 298.4705 -13919.813 5465.328 -19385.141 -14289.922 0.99708607 39.460576 39.460576 39.460576 61445.527 675.59737 -314.28038 -1600.3555 -413.01283 + 51 25.5 298.48571 -13920.031 5465.6065 -19385.637 -14579.373 0.99708805 39.46055 39.46055 39.46055 61445.405 220.36027 -685.26048 -1742.4257 -735.77531 + 52 26 298.62419 -13920.393 5468.1422 -19388.535 -14820.739 0.99709016 39.460522 39.460522 39.460522 61445.275 -244.38388 -1001.8012 -1767.9759 -1004.7203 + 53 26.5 298.63467 -13920.61 5468.334 -19388.944 -14979.292 0.99709245 39.460492 39.460492 39.460492 61445.134 -638.22398 -1233.147 -1672.872 -1181.4143 + 54 27 298.37805 -13920.522 5463.6351 -19384.157 -15032.009 0.99709496 39.460459 39.460459 39.460459 61444.979 -898.9508 -1353.3875 -1468.6931 -1240.3438 + 55 27.5 297.94128 -13920.322 5455.6374 -19375.96 -14972.58 0.99709771 39.460423 39.460423 39.460423 61444.81 -998.85499 -1338.5188 -1185.3798 -1174.2512 + 56 28 297.51118 -13920.288 5447.7618 -19368.05 -14810.207 0.99710066 39.460384 39.460384 39.460384 61444.627 -944.02074 -1171.7012 -863.56072 -993.09421 + 57 28.5 297.18737 -13920.392 5441.8325 -19362.225 -14565.259 0.99710381 39.460342 39.460342 39.460342 61444.434 -760.81597 -855.63164 -542.4548 -719.63414 + 58 29 296.98255 -13920.418 5438.0819 -19358.5 -14266.743 0.99710708 39.460299 39.460299 39.460299 61444.232 -483.32243 -423.23951 -252.87711 -386.47969 + 59 29.5 296.94858 -13920.34 5437.46 -19357.8 -13950.857 0.99711042 39.460255 39.460255 39.460255 61444.026 -148.3352 64.402966 -18.233314 -34.055183 + 60 30 297.191 -13920.354 5441.899 -19362.253 -13656.697 0.99711378 39.460211 39.460211 39.460211 61443.82 206.8722 534.4027 141.41052 294.22847 + 61 30.5 297.73514 -13920.614 5451.8628 -19372.477 -13418.96 0.99711707 39.460167 39.460167 39.460167 61443.616 549.08418 922.74925 207.63912 559.82418 + 62 31 298.42207 -13921.039 5464.4413 -19385.48 -13261.816 0.99712027 39.460125 39.460125 39.460125 61443.419 853.45292 1186.7336 166.81181 735.66612 + 63 31.5 298.96762 -13921.416 5474.4307 -19395.847 -13197.127 0.99712333 39.460085 39.460085 39.460085 61443.231 1102.0658 1305.8134 16.964692 808.2813 + 64 32 299.11951 -13921.615 5477.212 -19398.827 -13226.532 0.99712624 39.460046 39.460046 39.460046 61443.052 1275.9053 1277.0283 -225.86712 775.68884 + 65 32.5 298.7799 -13921.548 5470.9934 -19392.542 -13344.141 0.997129 39.46001 39.46001 39.46001 61442.881 1348.641 1112.3433 -527.87597 644.36946 + 66 33 298.08427 -13921.134 5458.2556 -19379.39 -13538.751 0.99713165 39.459975 39.459975 39.459975 61442.718 1290.6596 836.69203 -847.16209 426.72984 + 67 33.5 297.42347 -13920.582 5446.1558 -19366.738 -13794.674 0.99713422 39.459941 39.459941 39.459941 61442.56 1083.0101 483.72419 -1145.2041 140.51009 + 68 34 297.24515 -13920.438 5442.8905 -19363.328 -14088.924 0.99713677 39.459908 39.459908 39.459908 61442.403 733.81792 91.469033 -1389.3692 -188.0274 + 69 34.5 297.66381 -13920.962 5450.5566 -19371.519 -14386.189 0.99713935 39.459874 39.459874 39.459874 61442.244 287.66707 -298.98543 -1546.235 -519.18446 + 70 35 298.29263 -13921.746 5462.0709 -19383.817 -14640.433 0.99714202 39.459838 39.459838 39.459838 61442.079 -181.68185 -644.48216 -1579.9681 -802.04405 + 71 35.5 298.54749 -13922.145 5466.7377 -19388.883 -14806.877 0.99714485 39.459801 39.459801 39.459801 61441.905 -594.33516 -903.781 -1463.9318 -987.34932 + 72 36 298.12916 -13921.92 5459.0777 -19380.998 -14857.162 0.99714785 39.459761 39.459761 39.459761 61441.72 -890.78118 -1043.7567 -1196.6268 -1043.7216 + 73 36.5 297.21946 -13921.401 5442.42 -19363.821 -14787.467 0.99715105 39.459719 39.459719 39.459719 61441.523 -1046.2648 -1045.8238 -807.48666 -966.52509 + 74 37 296.25467 -13921.089 5424.7537 -19345.843 -14615.535 0.99715442 39.459675 39.459675 39.459675 61441.315 -1066.5458 -910.34345 -348.11481 -775.00136 + 75 37.5 295.56166 -13921.12 5412.064 -19333.184 -14371.591 0.99715794 39.459628 39.459628 39.459628 61441.098 -972.7219 -658.34144 122.88101 -502.72744 + 76 38 295.23241 -13921.238 5406.0349 -19327.273 -14091.307 0.99716155 39.459581 39.459581 39.459581 61440.876 -790.08459 -329.87949 550.57127 -189.79761 + 77 38.5 295.26837 -13921.26 5406.6934 -19327.953 -13812.662 0.9971652 39.459533 39.459533 39.459533 61440.651 -545.66843 22.125258 887.13263 121.19649 + 78 39 295.69987 -13921.312 5414.5946 -19335.907 -13572.557 0.99716882 39.459485 39.459485 39.459485 61440.428 -268.4639 342.69153 1093.4202 389.21594 + 79 39.5 296.51027 -13921.579 5429.4339 -19351.013 -13400.715 0.99717238 39.459438 39.459438 39.459438 61440.209 13.04803 587.24995 1143.5851 581.29436 + 80 40 297.51969 -13922.009 5447.9176 -19369.927 -13313.879 0.99717582 39.459392 39.459392 39.459392 61439.996 274.0899 729.61717 1032.3545 678.6872 + 81 40.5 298.41769 -13922.422 5464.3609 -19386.783 -13314.623 0.99717914 39.459349 39.459349 39.459349 61439.792 494.09412 761.60091 779.26259 678.31921 + 82 41 298.89431 -13922.718 5473.0884 -19395.807 -13394.255 0.99718234 39.459306 39.459306 39.459306 61439.595 655.52882 687.64521 426.16848 589.78084 + 83 41.5 298.74715 -13922.776 5470.3937 -19393.17 -13537.26 0.99718542 39.459266 39.459266 39.459266 61439.405 743.12269 519.96617 27.65681 430.24856 + 84 42 297.99929 -13922.387 5456.6995 -19379.086 -13726.505 0.99718843 39.459226 39.459226 39.459226 61439.219 743.60402 276.18832 -363.95891 218.61114 + 85 42.5 297.02667 -13921.606 5438.8898 -19360.496 -13947.386 0.9971914 39.459187 39.459187 39.459187 61439.036 646.10968 -20.963747 -711.45807 -28.770715 + 86 43 296.46393 -13921.014 5428.5854 -19349.599 -14186.697 0.99719437 39.459148 39.459148 39.459148 61438.853 446.42424 -342.8815 -993.08562 -296.51429 + 87 43.5 296.76535 -13921.216 5434.1048 -19355.321 -14425.134 0.9971974 39.459108 39.459108 39.459108 61438.667 156.52385 -653.50866 -1190.2015 -562.39545 + 88 44 297.78321 -13922.11 5452.7429 -19374.853 -14631.558 0.99720053 39.459066 39.459066 39.459066 61438.474 -187.18507 -911.13585 -1277.0188 -791.7799 + 89 44.5 298.85417 -13922.952 5472.3534 -19395.306 -14768.441 0.99720381 39.459023 39.459023 39.459023 61438.272 -527.48852 -1076.837 -1226.5059 -943.61047 + 90 45 299.34059 -13923.163 5481.2603 -19404.424 -14806.898 0.99720726 39.458978 39.458978 39.458978 61438.059 -805.42574 -1125.5459 -1027.9247 -986.29878 + 91 45.5 299.07248 -13922.835 5476.3509 -19399.186 -14739.161 0.9972109 39.45893 39.45893 39.45893 61437.835 -982.40227 -1051.3669 -699.44265 -911.0706 + 92 46 298.31626 -13922.427 5462.5037 -19384.93 -14579.939 0.9972147 39.45888 39.45888 39.45888 61437.601 -1050.107 -865.18242 -286.19292 -733.82746 + 93 46.5 297.45711 -13922.181 5446.7717 -19368.952 -14358.969 0.99721864 39.458828 39.458828 39.458828 61437.358 -1024.3927 -590.72386 152.65771 -487.48627 + 94 47 296.79522 -13922.014 5434.6518 -19356.666 -14112.523 0.99722266 39.458775 39.458775 39.458775 61437.11 -931.56395 -263.61729 557.31497 -212.62209 + 95 47.5 296.55655 -13921.867 5430.2814 -19352.149 -13877.561 0.99722673 39.458721 39.458721 39.458721 61436.86 -796.02945 68.899476 875.47638 49.448801 + 96 48 296.90793 -13921.903 5436.7156 -19358.618 -13686.245 0.99723079 39.458667 39.458667 39.458667 61436.61 -633.02976 355.79453 1066.2772 263.01399 + 97 48.5 297.83976 -13922.314 5453.7785 -19376.092 -13559.764 0.9972348 39.458615 39.458615 39.458615 61436.363 -447.5525 557.34432 1104.1193 404.63705 + 98 49 299.04737 -13922.997 5475.8912 -19398.889 -13504.307 0.99723873 39.458563 39.458563 39.458563 61436.121 -239.53393 656.48168 984.94437 467.29737 + 99 49.5 300.0265 -13923.555 5493.8201 -19417.376 -13513.176 0.99724258 39.458512 39.458512 39.458512 61435.883 -13.639278 656.59321 731.11547 458.02313 + 100 50 300.37026 -13923.682 5500.1148 -19423.797 -13574.445 0.99724634 39.458462 39.458462 39.458462 61435.652 212.76348 568.64997 387.93658 389.78334 +Loop time of 620.454 on 1 procs for 100 steps with 6144 atoms + +Performance: 0.007 ns/day, 3446.968 hours/ns, 0.161 timesteps/s, 990.242 atom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 616.84 | 616.84 | 616.84 | 0.0 | 99.42 +Bond | 7.3505e-05 | 7.3505e-05 | 7.3505e-05 | 0.0 | 0.00 +Neigh | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.06 +Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.00 +Output | 1.396 | 1.396 | 1.396 | 0.0 | 0.22 +Modify | 1.8039 | 1.8039 | 1.8039 | 0.0 | 0.29 +Other | | 0.005201 | | | 0.00 + +Nlocal: 6144 ave 6144 max 6144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17137 ave 17137 max 17137 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.70442e+06 ave 1.70442e+06 max 1.70442e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1704424 +Ave neighs/atom = 277.41276 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) + +[MBX] Total MBX fix/pair time= 627.237943 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 1.3139 1.3139 1.3139 11 0.21% +[MBX] UPDATE_XYZ : 0.08725 0.08725 0.08725 101 0.01% +[MBX] ACCUMULATE_F : 0.2098 0.2098 0.2098 505 0.03% +[MBX] E1B : 0.88322 0.88322 0.88322 101 0.14% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 33.518 33.518 33.518 101 5.34% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 257.51 257.51 257.51 101 41.05% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.58459 0.58459 0.58459 101 0.09% +[MBX] DISP : 31.229 31.229 31.229 101 4.98% +[MBX] DISP_PME : 10.088 10.088 10.088 101 1.61% +[MBX] BUCK : 27.029 27.029 27.029 202 4.31% +[MBX] ELE : 262.08 262.08 262.08 101 41.78% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.26317 0.26317 0.26317 11 0.04% +[MBX] UPDATE_XYZ_LOCAL : 0.1986 0.1986 0.1986 101 0.03% +[MBX] ACCUMULATE_F_LOCAL : 0.13846 0.13846 0.13846 404 0.02% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 21.319 21.319 21.319 101 3.40% +[MBX] ELE_PERMDIP_PME : 7.5392 7.5392 7.5392 101 1.20% +[MBX] ELE_DIPFIELD_REAL : 83.299 83.299 83.299 1212 13.28% +[MBX] ELE_DIPFIELD_PME : 93.351 93.351 93.351 1212 14.88% +[MBX] ELE_GRAD_REAL : 22.18 22.18 22.18 101 3.54% +[MBX] ELE_GRAD_PME : 23.588 23.588 23.588 101 3.76% +[MBX] ELE_GRAD_FIN : 0.35874 0.35874 0.35874 101 0.06% +[MBX] ELE_PME_SETUP : 0.00061388 0.00061388 0.00061388 1414 0.00% +[MBX] ELE_PME_C : 14.553 14.553 14.553 202 2.32% +[MBX] ELE_PME_D : 101.3 101.3 101.3 1313 16.15% +[MBX] ELE_PME_E : 8.3095 8.3095 8.3095 101 1.32% +[MBX] DISP_PME_SETUP : 0.28768 0.28768 0.28768 101 0.05% +[MBX] DISP_PME_E : 9.42 9.42 9.42 101 1.50% +[MBX] ELE_COMM_REVFOR : 0.11558 0.11558 0.11558 1313 0.02% +[MBX] ELE_COMM_REVSET : 0.0015218 0.0015218 0.0015218 11 0.00% +[MBX] ELE_COMM_REV : 0.00089782 0.00089782 0.00089782 1302 0.00% +[MBX] ELE_COMM_FORSET : 0.0067437 0.0067437 0.0067437 11 0.00% +[MBX] ELE_COMM_FOR : 0.085703 0.085703 0.085703 1302 0.01% +Total wall time: 0:10:27 diff --git a/examples/PACKAGES/mbx/2048h2o/mbx.json b/examples/PACKAGES/mbx/2048h2o/mbx.json new file mode 100644 index 00000000000..bba72b3cd19 --- /dev/null +++ b/examples/PACKAGES/mbx/2048h2o/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + diff --git a/examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 similarity index 89% rename from examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 rename to examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 index 018e1d2905e..50bf8870888 100644 --- a/examples/PACKAGES/mbx/256h2o/log.22Sep25.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 @@ -31,8 +31,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.005 seconds - read_data CPU = 0.018 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds #read_restart restart.old pair_style mbx 9.0 @@ -223,21 +223,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 -Loop time of 77.1321 on 1 procs for 100 steps with 768 atoms +Loop time of 78.8698 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 428.512 hours/ns, 1.296 timesteps/s, 995.695 atom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.055 ns/day, 438.166 hours/ns, 1.268 timesteps/s, 973.757 atom-step/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 76.538 | 76.538 | 76.538 | 0.0 | 99.23 -Bond | 2.9093e-05 | 2.9093e-05 | 2.9093e-05 | 0.0 | 0.00 -Neigh | 0.055689 | 0.055689 | 0.055689 | 0.0 | 0.07 -Comm | 0.0063556 | 0.0063556 | 0.0063556 | 0.0 | 0.01 -Output | 0.2 | 0.2 | 0.2 | 0.0 | 0.26 -Modify | 0.33024 | 0.33024 | 0.33024 | 0.0 | 0.43 -Other | | 0.001285 | | | 0.00 +Pair | 78.247 | 78.247 | 78.247 | 0.0 | 99.21 +Bond | 5.8265e-05 | 5.8265e-05 | 5.8265e-05 | 0.0 | 0.00 +Neigh | 0.058457 | 0.058457 | 0.058457 | 0.0 | 0.07 +Comm | 0.0076119 | 0.0076119 | 0.0076119 | 0.0 | 0.01 +Output | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.23 +Modify | 0.3717 | 0.3717 | 0.3717 | 0.0 | 0.47 +Other | | 0.001459 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -267,51 +267,51 @@ WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) WARNING: Angles are defined but no angle style is set (src/force.cpp:203) WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -[MBX] Total MBX fix/pair time= 77.968351 seconds +[MBX] Total MBX fix/pair time= 79.709049 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.20001 0.20001 0.20001 11 0.26% -[MBX] UPDATE_XYZ : 0.025388 0.025388 0.025388 101 0.03% -[MBX] ACCUMULATE_F : 0.054656 0.054656 0.054656 505 0.07% -[MBX] E1B : 0.22778 0.22778 0.22778 101 0.29% +[MBX] INIT : 0.22381 0.22381 0.22381 11 0.28% +[MBX] UPDATE_XYZ : 0.026862 0.026862 0.026862 101 0.03% +[MBX] ACCUMULATE_F : 0.05922 0.05922 0.05922 505 0.07% +[MBX] E1B : 0.23688 0.23688 0.23688 101 0.30% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.4452 4.4452 4.4452 101 5.70% +[MBX] E2B_GHOST : 4.5477 4.5477 4.5477 101 5.71% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 34.377 34.377 34.377 101 44.09% +[MBX] E3B_GHOST : 34.056 34.056 34.056 101 42.73% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18357 0.18357 0.18357 101 0.24% -[MBX] DISP : 3.5664 3.5664 3.5664 101 4.57% -[MBX] DISP_PME : 1.3606 1.3606 1.3606 101 1.75% -[MBX] BUCK : 3.1319 3.1319 3.1319 202 4.02% -[MBX] ELE : 29.927 29.927 29.927 101 38.38% +[MBX] E4B_GHOST : 0.19159 0.19159 0.19159 101 0.24% +[MBX] DISP : 3.797 3.797 3.797 101 4.76% +[MBX] DISP_PME : 1.4076 1.4076 1.4076 101 1.77% +[MBX] BUCK : 3.3496 3.3496 3.3496 202 4.20% +[MBX] ELE : 31.351 31.351 31.351 101 39.33% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.075807 0.075807 0.075807 11 0.10% -[MBX] UPDATE_XYZ_LOCAL : 0.028107 0.028107 0.028107 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.024601 0.024601 0.024601 404 0.03% +[MBX] INIT_LOCAL : 0.07131 0.07131 0.07131 11 0.09% +[MBX] UPDATE_XYZ_LOCAL : 0.029316 0.029316 0.029316 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.025898 0.025898 0.025898 404 0.03% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.6203 2.6203 2.6203 101 3.36% -[MBX] ELE_PERMDIP_PME : 0.915 0.915 0.915 101 1.17% -[MBX] ELE_DIPFIELD_REAL : 9.1779 9.1779 9.1779 1144 11.77% -[MBX] ELE_DIPFIELD_PME : 10.456 10.456 10.456 1144 13.41% -[MBX] ELE_GRAD_REAL : 2.5217 2.5217 2.5217 101 3.23% -[MBX] ELE_GRAD_PME : 3.0795 3.0795 3.0795 101 3.95% -[MBX] ELE_GRAD_FIN : 0.038735 0.038735 0.038735 101 0.05% -[MBX] ELE_PME_SETUP : 0.00013669 0.00013669 0.00013669 1346 0.00% -[MBX] ELE_PME_C : 1.8205 1.8205 1.8205 202 2.33% -[MBX] ELE_PME_D : 11.485 11.485 11.485 1245 14.73% -[MBX] ELE_PME_E : 1.1135 1.1135 1.1135 101 1.43% -[MBX] DISP_PME_SETUP : 0.10983 0.10983 0.10983 101 0.14% -[MBX] DISP_PME_E : 1.203 1.203 1.203 101 1.54% -[MBX] ELE_COMM_REVFOR : 0.012771 0.012771 0.012771 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00020336 0.00020336 0.00020336 11 0.00% -[MBX] ELE_COMM_REV : 0.00039576 0.00039576 0.00039576 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.00093697 0.00093697 0.00093697 11 0.00% -[MBX] ELE_COMM_FOR : 0.0085625 0.0085625 0.0085625 1234 0.01% -Total wall time: 0:01:17 +[MBX] ELE_PERMDIP_REAL : 2.6679 2.6679 2.6679 101 3.35% +[MBX] ELE_PERMDIP_PME : 0.96093 0.96093 0.96093 101 1.21% +[MBX] ELE_DIPFIELD_REAL : 9.6138 9.6138 9.6138 1144 12.06% +[MBX] ELE_DIPFIELD_PME : 10.98 10.98 10.98 1144 13.78% +[MBX] ELE_GRAD_REAL : 2.6002 2.6002 2.6002 101 3.26% +[MBX] ELE_GRAD_PME : 3.2304 3.2304 3.2304 101 4.05% +[MBX] ELE_GRAD_FIN : 0.04034 0.04034 0.04034 101 0.05% +[MBX] ELE_PME_SETUP : 0.00015366 0.00015366 0.00015366 1346 0.00% +[MBX] ELE_PME_C : 1.913 1.913 1.913 202 2.40% +[MBX] ELE_PME_D : 12.064 12.064 12.064 1245 15.13% +[MBX] ELE_PME_E : 1.1637 1.1637 1.1637 101 1.46% +[MBX] DISP_PME_SETUP : 0.11658 0.11658 0.11658 101 0.15% +[MBX] DISP_PME_E : 1.2392 1.2392 1.2392 101 1.55% +[MBX] ELE_COMM_REVFOR : 0.013382 0.013382 0.013382 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00021569 0.00021569 0.00021569 11 0.00% +[MBX] ELE_COMM_REV : 0.00052451 0.00052451 0.00052451 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.0010249 0.0010249 0.0010249 11 0.00% +[MBX] ELE_COMM_FOR : 0.0088319 0.0088319 0.0088319 1234 0.01% +Total wall time: 0:01:19 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 similarity index 89% rename from examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 rename to examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 index bd03039c464..5d261bb0f90 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.22Sep25.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 @@ -223,21 +223,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 -Loop time of 77.1897 on 1 procs for 100 steps with 768 atoms +Loop time of 77.6892 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 428.831 hours/ns, 1.296 timesteps/s, 994.952 atom-step/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.056 ns/day, 431.607 hours/ns, 1.287 timesteps/s, 988.554 atom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 76.515 | 76.515 | 76.515 | 0.0 | 99.13 -Bond | 4.1471e-05 | 4.1471e-05 | 4.1471e-05 | 0.0 | 0.00 -Neigh | 0.056549 | 0.056549 | 0.056549 | 0.0 | 0.07 -Comm | 0.0080948 | 0.0080948 | 0.0080948 | 0.0 | 0.01 -Output | 0.23073 | 0.23073 | 0.23073 | 0.0 | 0.30 -Modify | 0.37738 | 0.37738 | 0.37738 | 0.0 | 0.49 -Other | | 0.001475 | | | 0.00 +Pair | 77.08 | 77.08 | 77.08 | 0.0 | 99.22 +Bond | 4.8807e-05 | 4.8807e-05 | 4.8807e-05 | 0.0 | 0.00 +Neigh | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.08 +Comm | 0.0078434 | 0.0078434 | 0.0078434 | 0.0 | 0.01 +Output | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.23 +Modify | 0.36707 | 0.36707 | 0.36707 | 0.0 | 0.47 +Other | | 0.001449 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -267,51 +267,51 @@ WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) WARNING: Angles are defined but no angle style is set (src/force.cpp:203) WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -[MBX] Total MBX fix/pair time= 78.052089 seconds +[MBX] Total MBX fix/pair time= 78.540038 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.22941 0.22941 0.22941 11 0.29% -[MBX] UPDATE_XYZ : 0.025449 0.025449 0.025449 101 0.03% -[MBX] ACCUMULATE_F : 0.054919 0.054919 0.054919 505 0.07% -[MBX] E1B : 0.22607 0.22607 0.22607 101 0.29% +[MBX] INIT : 0.2209 0.2209 0.2209 11 0.28% +[MBX] UPDATE_XYZ : 0.026252 0.026252 0.026252 101 0.03% +[MBX] ACCUMULATE_F : 0.061258 0.061258 0.061258 505 0.08% +[MBX] E1B : 0.23343 0.23343 0.23343 101 0.30% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.5118 4.5118 4.5118 101 5.78% +[MBX] E2B_GHOST : 4.4734 4.4734 4.4734 101 5.70% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 33.404 33.404 33.404 101 42.80% +[MBX] E3B_GHOST : 33.696 33.696 33.696 101 42.90% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18378 0.18378 0.18378 101 0.24% -[MBX] DISP : 3.6456 3.6456 3.6456 101 4.67% -[MBX] DISP_PME : 1.3792 1.3792 1.3792 101 1.77% -[MBX] BUCK : 3.2411 3.2411 3.2411 202 4.15% -[MBX] ELE : 30.64 30.64 30.64 101 39.26% +[MBX] E4B_GHOST : 0.18854 0.18854 0.18854 101 0.24% +[MBX] DISP : 3.6741 3.6741 3.6741 101 4.68% +[MBX] DISP_PME : 1.3864 1.3864 1.3864 101 1.77% +[MBX] BUCK : 3.2882 3.2882 3.2882 202 4.19% +[MBX] ELE : 30.83 30.83 30.83 101 39.25% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.072208 0.072208 0.072208 11 0.09% -[MBX] UPDATE_XYZ_LOCAL : 0.028395 0.028395 0.028395 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.023774 0.023774 0.023774 404 0.03% +[MBX] INIT_LOCAL : 0.070922 0.070922 0.070922 11 0.09% +[MBX] UPDATE_XYZ_LOCAL : 0.028538 0.028538 0.028538 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.025252 0.025252 0.025252 404 0.03% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.6132 2.6132 2.6132 101 3.35% -[MBX] ELE_PERMDIP_PME : 0.94312 0.94312 0.94312 101 1.21% -[MBX] ELE_DIPFIELD_REAL : 9.4176 9.4176 9.4176 1144 12.07% -[MBX] ELE_DIPFIELD_PME : 10.721 10.721 10.721 1144 13.74% -[MBX] ELE_GRAD_REAL : 2.5326 2.5326 2.5326 101 3.24% -[MBX] ELE_GRAD_PME : 3.158 3.158 3.158 101 4.05% -[MBX] ELE_GRAD_FIN : 0.038086 0.038086 0.038086 101 0.05% -[MBX] ELE_PME_SETUP : 0.00013829 0.00013829 0.00013829 1346 0.00% -[MBX] ELE_PME_C : 1.8767 1.8767 1.8767 202 2.40% -[MBX] ELE_PME_D : 11.781 11.781 11.781 1245 15.09% -[MBX] ELE_PME_E : 1.1351 1.1351 1.1351 101 1.45% -[MBX] DISP_PME_SETUP : 0.112 0.112 0.112 101 0.14% -[MBX] DISP_PME_E : 1.2186 1.2186 1.2186 101 1.56% -[MBX] ELE_COMM_REVFOR : 0.012958 0.012958 0.012958 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00021339 0.00021339 0.00021339 11 0.00% -[MBX] ELE_COMM_REV : 0.00039992 0.00039992 0.00039992 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.0009395 0.0009395 0.0009395 11 0.00% -[MBX] ELE_COMM_FOR : 0.0087059 0.0087059 0.0087059 1234 0.01% +[MBX] ELE_PERMDIP_REAL : 2.623 2.623 2.623 101 3.34% +[MBX] ELE_PERMDIP_PME : 0.95066 0.95066 0.95066 101 1.21% +[MBX] ELE_DIPFIELD_REAL : 9.4337 9.4337 9.4337 1144 12.01% +[MBX] ELE_DIPFIELD_PME : 10.83 10.83 10.83 1144 13.79% +[MBX] ELE_GRAD_REAL : 2.5541 2.5541 2.5541 101 3.25% +[MBX] ELE_GRAD_PME : 3.1728 3.1728 3.1728 101 4.04% +[MBX] ELE_GRAD_FIN : 0.038718 0.038718 0.038718 101 0.05% +[MBX] ELE_PME_SETUP : 0.00016448 0.00016448 0.00016448 1346 0.00% +[MBX] ELE_PME_C : 1.8872 1.8872 1.8872 202 2.40% +[MBX] ELE_PME_D : 11.894 11.894 11.894 1245 15.14% +[MBX] ELE_PME_E : 1.142 1.142 1.142 101 1.45% +[MBX] DISP_PME_SETUP : 0.11351 0.11351 0.11351 101 0.14% +[MBX] DISP_PME_E : 1.2222 1.2222 1.2222 101 1.56% +[MBX] ELE_COMM_REVFOR : 0.013132 0.013132 0.013132 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00020663 0.00020663 0.00020663 11 0.00% +[MBX] ELE_COMM_REV : 0.00053256 0.00053256 0.00053256 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.00093601 0.00093601 0.00093601 11 0.00% +[MBX] ELE_COMM_FOR : 0.0086331 0.0086331 0.0086331 1234 0.01% Total wall time: 0:01:18 diff --git a/examples/PACKAGES/mbx/512h2o/in.mbx_h2o b/examples/PACKAGES/mbx/512h2o/in.mbx_h2o new file mode 100644 index 00000000000..70d4e23f77b --- /dev/null +++ b/examples/PACKAGES/mbx/512h2o/in.mbx_h2o @@ -0,0 +1,58 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +write_data final.data nocoeff +write_restart restart.new diff --git a/examples/PACKAGES/mbx/512h2o/initial.data b/examples/PACKAGES/mbx/512h2o/initial.data new file mode 100644 index 00000000000..1863eb59935 --- /dev/null +++ b/examples/PACKAGES/mbx/512h2o/initial.data @@ -0,0 +1,4637 @@ +LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real + +1536 atoms +2 atom types +1024 bonds +1 bond types +512 angles +1 angle types + +-0.0018761414684966837 24.682676912341066 xlo xhi +-0.0018761414684966837 24.682676912341066 ylo yhi +-0.0018761414684966837 24.682676912341066 zlo zhi + +Masses + +1 15.9994 +2 1.008 + +Atoms # full + +1 1 1 -1.1128 24.182840529024016 0.713582341686945 1.5175735899452265 0 1 0 +2 1 2 0.5564 24.148402894061014 0.002917239740745996 2.1721609741690266 0 1 0 +3 1 2 0.5564 24.05480067826455 0.3446262485550517 0.6212374368465233 0 1 0 +4 2 1 -1.1128 1.265565996219701 21.465089459221236 23.623438909386483 0 0 0 +5 2 2 0.5564 0.40989977843704506 21.898134232601347 23.663990801461008 1 0 0 +6 2 2 0.5564 1.1939912154186711 20.53241746614985 23.932127663102968 0 0 0 +7 3 1 -1.1128 5.662876863726687 7.5836444920019375 0.6520945149186429 0 0 1 +8 3 2 0.5564 5.264810360150165 7.672990154074 1.5161419807171526 0 0 0 +9 3 2 0.5564 6.342231697875772 8.299759390510342 0.6938833749763896 0 0 1 +10 4 1 -1.1128 7.994038399472385 23.33082802837029 24.09537254017302 0 0 0 +11 4 2 0.5564 7.985873849904642 23.211340069659574 23.11531026320343 0 0 0 +12 4 2 0.5564 8.500129263973223 22.582079835591852 24.447398650673716 0 0 0 +13 5 1 -1.1128 11.595699333979935 23.30468168480139 23.630918444576125 0 0 0 +14 5 2 0.5564 11.393995233852687 23.48226596564679 24.516951570589494 0 0 0 +15 5 2 0.5564 11.372292568874355 22.355770774081908 23.414253182383412 0 0 0 +16 6 1 -1.1128 15.301525410670221 21.818583510496914 24.057445108808885 0 0 0 +17 6 2 0.5564 14.775638977809782 21.0429960965272 23.75509359577406 0 0 0 +18 6 2 0.5564 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a/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 b/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 new file mode 100644 index 00000000000..2bb57ae47c2 --- /dev/null +++ b/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 @@ -0,0 +1,317 @@ +LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (-0.0018761415 -0.0018761415 -0.0018761415) to (24.682677 24.682677 24.682677) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1536 atoms + reading velocities ... + 1536 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (-0.0018761415 -0.0018761415 -0.0018761415) to (24.682677 24.682677 24.682677) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1024 bonds + reading angles ... + 512 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.048 seconds +#read_restart restart.old + +pair_style mbx 9.0 +pair_modify mix arithmetic + +bond_style none +angle_style none +dihedral_style none +improper_style none + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" +fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +dump 1 all custom 1 dump.lammpstrj id mol type q x y z +dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +restart 10 restart.1 restart.2 + +run 100 upto + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 9.584 | 9.584 | 9.584 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -3410.4565 1363.5119 -4773.9684 -3142.8535 1.0183267 24.684553 24.684553 24.684553 15040.969 2086.5156 -456.88019 2030.1909 1219.9421 + 1 0.5 294.87095 -3410.1197 1349.1948 -4759.3145 -3163.4947 1.0183266 24.684554 24.684554 24.684554 15040.97 2193.8518 53.425599 1125.6468 1124.3081 + 2 1 287.93384 -3409.366 1317.4538 -4726.8198 -3153.0963 1.0183263 24.684557 24.684557 24.684557 15040.975 2309.1717 802.8355 392.82086 1168.276 + 3 1.5 279.61628 -3408.6752 1279.3964 -4688.0716 -3126.8164 1.0183257 24.684561 24.684561 24.684561 15040.983 2351.3331 1613.0162 -109.55861 1284.9302 + 4 2 272.45883 -3407.9319 1246.6472 -4654.5791 -3104.1603 1.0183249 24.684567 24.684567 24.684567 15040.994 2237.8092 2320.2106 -403.54705 1384.8243 + 5 2.5 268.99376 -3407.2333 1230.7926 -4638.0259 -3102.8928 1.0183239 24.684575 24.684575 24.684575 15041.009 1915.3091 2804.5503 -557.61001 1387.4165 + 6 3 271.17845 -3407.2188 1240.7888 -4648.0076 -3131.4569 1.0183226 24.684586 24.684586 24.684586 15041.028 1390.2573 3006.8532 -625.71473 1257.1319 + 7 3.5 278.64057 -3408.2405 1274.932 -4683.1725 -3179.4586 1.0183211 24.684598 24.684598 24.684598 15041.051 764.53904 2952.4257 -588.08574 1042.9597 + 8 4 287.81271 -3409.7944 1316.8995 -4726.6939 -3216.9125 1.0183194 24.684612 24.684612 24.684612 15041.076 233.81916 2746.598 -342.51942 879.29923 + 9 4.5 293.52407 -3410.9228 1343.0321 -4753.9549 -3208.2182 1.0183175 24.684627 24.684627 24.684627 15041.104 19.845713 2519.838 232.54659 924.07678 + 10 5 292.02339 -3410.9021 1336.1657 -4747.0678 -3133.4132 1.0183155 24.684643 24.684643 24.684643 15041.134 265.14915 2351.4667 1178.3717 1264.9959 + 11 5.5 283.31955 -3409.6512 1296.3409 -4705.9921 -3003.365 1.0183132 24.684662 24.684662 24.684662 15041.167 949.54743 2223.1031 2383.7803 1852.1436 + 12 6 271.44246 -3407.7613 1241.9968 -4649.758 -2859.5481 1.0183106 24.684683 24.684683 24.684683 15041.206 1878.235 2031.1485 3588.0425 2499.142 + 13 6.5 262.51882 -3406.15 1201.1663 -4607.3163 -2757.3323 1.0183076 24.684708 24.684708 24.684708 15041.251 2755.4077 1654.6595 4463.2115 2957.7596 + 14 7 261.75139 -3405.5858 1197.6548 -4603.2407 -2740.7337 1.0183039 24.684737 24.684737 24.684737 15041.305 3313.3653 1044.1297 4735.0389 3030.8446 + 15 7.5 270.82515 -3406.3875 1239.1722 -4645.5597 -2820.9994 1.0182998 24.684771 24.684771 24.684771 15041.366 3434.4454 282.61571 4288.6884 2668.5832 + 16 8 286.83845 -3408.2862 1312.4418 -4720.7279 -2968.8315 1.0182951 24.684808 24.684808 24.684808 15041.435 3203.2315 -412.41016 3219.1191 2003.3135 + 17 8.5 303.27886 -3410.4271 1387.6656 -4798.0927 -3124.7895 1.0182901 24.684849 24.684849 24.684849 15041.51 2857.345 -751.93823 1800.9263 1302.111 + 18 9 312.89416 -3411.7342 1431.6608 -4843.395 -3224.8643 1.0182848 24.684892 24.684892 24.684892 15041.588 2660.8257 -487.55418 382.31686 851.86279 + 19 9.5 311.21293 -3411.5143 1423.9683 -4835.4826 -3230.0854 1.0182793 24.684936 24.684936 24.684936 15041.668 2765.2281 463.71955 -747.78212 827.05519 + 20 10 298.8392 -3409.8045 1367.3517 -4777.1563 -3145.0116 1.0182738 24.684981 24.684981 24.684981 15041.75 3131.8844 1939.4791 -1450.1566 1207.069 + 21 10.5 281.34485 -3407.3257 1287.3056 -4694.6312 -3015.7945 1.0182679 24.685028 24.685028 24.685028 15041.836 3550.9724 3550.867 -1747.4389 1784.8002 + 22 11 266.81046 -3405.2236 1220.8029 -4626.0265 -2908.5291 1.0182618 24.685077 24.685077 24.685077 15041.927 3740.6931 4819.7946 -1767.9624 2264.1751 + 23 11.5 261.96632 -3404.5785 1198.6383 -4603.2168 -2877.2983 1.0182553 24.68513 24.68513 24.68513 15042.024 3481.5052 5383.3221 -1654.0757 2403.5839 + 24 12 268.7127 -3405.691 1229.5066 -4635.1976 -2936.7448 1.0182483 24.685187 24.685187 24.685187 15042.127 2734.1207 5147.928 -1469.0798 2137.6563 + 25 12.5 283.16022 -3407.8548 1295.6119 -4703.4667 -3054.4104 1.0182409 24.685247 24.685247 24.685247 15042.236 1682.994 4297.3142 -1146.8927 1611.1385 + 26 13 297.78639 -3409.9845 1362.5346 -4772.5191 -3167.2968 1.0182332 24.685309 24.685309 24.685309 15042.35 670.57652 3171.4124 -523.21601 1106.2576 + 27 13.5 305.01505 -3411.2144 1395.6096 -4806.824 -3211.9027 1.0182253 24.685372 24.685372 24.685372 15042.467 52.747767 2110.3714 562.46225 908.52713 + 28 14 300.31334 -3411.034 1374.0967 -4785.1307 -3152.8955 1.0182172 24.685438 24.685438 24.685438 15042.586 48.01607 1333.1202 2148.8711 1176.6691 + 29 14.5 284.0448 -3409.3354 1299.6593 -4708.9947 -2999.8766 1.0182089 24.685504 24.685504 24.685504 15042.708 643.1001 880.57335 4075.5726 1866.4154 + 30 15 261.73649 -3406.6043 1197.5867 -4604.191 -2806.3496 1.0182003 24.685574 24.685574 24.685574 15042.835 1590.948 632.16262 5985.1516 2736.0874 + 31 15.5 242.23178 -3404.0173 1108.342 -4512.3594 -2649.1883 1.0181912 24.685648 24.685648 24.685648 15042.97 2510.596 389.74939 7421.5716 3440.639 + 32 16 233.71484 -3402.9625 1069.3724 -4472.3349 -2593.8928 1.0181814 24.685727 24.685727 24.685727 15043.114 3060.9494 1.1617572 8001.4147 3687.842 + 33 16.5 239.30155 -3404.0636 1094.9346 -4498.9982 -2660.8697 1.018171 24.685811 24.685811 24.685811 15043.268 3109.0343 -529.04962 7582.6256 3387.5367 + 34 17 255.08664 -3406.6815 1167.16 -4573.8415 -2812.3892 1.0181599 24.6859 24.6859 24.6859 15043.432 2794.2557 -1003.0525 6335.2043 2708.8025 + 35 17.5 272.11352 -3409.4118 1245.0672 -4654.479 -2969.2728 1.0181484 24.685994 24.685994 24.685994 15043.603 2446.473 -1098.8197 4670.778 2006.1438 + 36 18 280.8867 -3410.9586 1285.2093 -4696.1679 -3048.0232 1.0181365 24.68609 24.68609 24.68609 15043.779 2407.5112 -517.89035 3073.0767 1654.2325 + 37 18.5 275.74148 -3410.6679 1261.6671 -4672.335 -2998.7496 1.0181242 24.686189 24.686189 24.686189 15043.96 2855.5705 857.94304 1918.8968 1877.4701 + 38 19 257.19131 -3408.6262 1176.79 -4585.4162 -2826.8873 1.0181116 24.686291 24.686291 24.686291 15044.145 3715.7115 2871.4315 1367.2301 2651.4577 + 39 19.5 231.68379 -3405.6048 1060.0792 -4465.684 -2590.8276 1.0180986 24.686396 24.686396 24.686396 15044.339 4689.7611 5102.3103 1348.5942 3713.5552 + 40 20 208.91455 -3402.9058 955.8976 -4358.8034 -2376.6949 1.0180848 24.686508 24.686508 24.686508 15044.542 5390.6721 6996.7632 1644.0297 4677.155 + 41 20.5 197.41916 -3401.8574 903.29994 -4305.1574 -2259.7727 1.0180702 24.686626 24.686626 24.686626 15044.758 5524.5087 8073.2085 2017.8761 5205.1978 + 42 21 200.27442 -3402.9548 916.36431 -4319.3191 -2269.3829 1.0180546 24.686752 24.686752 24.686752 15044.988 5036.4014 8114.383 2348.177 5166.3205 + 43 21.5 213.51604 -3405.4379 976.95191 -4382.3898 -2376.0024 1.0180381 24.686885 24.686885 24.686885 15045.232 4144.273 7243.1082 2687.5287 4691.6366 + 44 22 228.41395 -3407.9364 1045.1179 -4453.0544 -2508.2571 1.0180207 24.687026 24.687026 24.687026 15045.489 3244.1537 5837.7762 3218.684 4100.2047 + 45 22.5 235.89459 -3409.2839 1079.3459 -4488.6299 -2588.6018 1.0180026 24.687172 24.687172 24.687172 15045.757 2739.5958 4347.0917 4133.6593 3740.1156 + 46 23 230.58788 -3408.8665 1055.0649 -4463.9314 -2568.9563 1.0179838 24.687324 24.687324 24.687324 15046.035 2872.3745 3111.8141 5498.8318 3827.6735 + 47 23.5 213.05212 -3406.7456 974.82921 -4381.5748 -2451.7548 1.0179642 24.687482 24.687482 24.687482 15046.324 3620.3012 2268.2046 7167.615 4352.0403 + 48 24 189.63147 -3403.6428 867.66704 -4271.3099 -2288.6224 1.0179439 24.687647 24.687647 24.687647 15046.624 4703.0605 1755.6935 8784.9008 5081.2183 + 49 24.5 169.94523 -3400.8255 777.59178 -4178.4173 -2157.147 1.0179226 24.687819 24.687819 24.687819 15046.939 5702.0054 1406.6502 9893.5533 5667.4029 + 50 25 162.59712 -3399.628 743.97018 -4143.5982 -2124.1198 1.0179003 24.687999 24.687999 24.687999 15047.269 6254.8918 1070.213 10111.863 5812.3225 + 51 25.5 170.82463 -3400.6374 781.61551 -4182.2529 -2211.3596 1.0178769 24.688188 24.688188 24.688188 15047.614 6233.2139 717.82725 9306.7305 5419.2572 + 52 26 190.60389 -3403.2215 872.11636 -4275.3379 -2382.5774 1.0178526 24.688385 24.688385 24.688385 15047.975 5797.8419 485.69611 7668.6285 4650.7222 + 53 26.5 212.62127 -3405.8941 972.85784 -4378.752 -2560.0488 1.0178273 24.688589 24.688589 24.688589 15048.348 5299.8866 624.5483 5637.9517 3854.1289 + 54 27 227.02583 -3407.2152 1038.7665 -4445.9818 -2662.6442 1.0178014 24.688799 24.688799 24.688799 15048.731 5090.7904 1366.5836 3720.3721 3392.582 + 55 27.5 228.20967 -3406.4904 1044.1832 -4450.6737 -2644.8946 1.0177748 24.689014 24.689014 24.689014 15049.124 5346.0403 2773.2734 2290.877 3470.0636 + 56 28 217.28455 -3403.9473 994.1949 -4398.1422 -2518.0419 1.0177476 24.689234 24.689234 24.689234 15049.527 5982.331 4646.9065 1479.8073 4036.3483 + 57 28.5 201.41667 -3400.6357 921.59074 -4322.2265 -2344.3827 1.0177197 24.68946 24.68946 24.68946 15049.94 6697.4466 6559.3085 1180.2984 4812.3512 + 58 29 190.30325 -3398.1037 870.74078 -4268.8444 -2207.6847 1.0176908 24.689693 24.689693 24.689693 15050.366 7112.8999 7998.3088 1159.1869 5423.4652 + 59 29.5 191.11357 -3397.5646 874.44844 -4272.013 -2172.5412 1.017661 24.689934 24.689934 24.689934 15050.807 6956.8758 8571.9026 1214.0928 5580.957 + 60 30 204.64353 -3398.946 936.35534 -4335.3013 -2253.4875 1.0176301 24.690184 24.690184 24.690184 15051.264 6198.2268 8161.7741 1294.9506 5218.3172 + 61 30.5 225.36607 -3401.0315 1031.1723 -4432.2037 -2412.1368 1.0175983 24.690441 24.690441 24.690441 15051.734 5060.3024 6935.9597 1518.5138 4504.9253 + 62 31 244.98342 -3402.6028 1120.9323 -4523.5351 -2581.3502 1.0175657 24.690705 24.690705 24.690705 15052.217 3912.9975 5238.2991 2072.0321 3741.1096 + 63 31.5 256.43712 -3403.0029 1173.3392 -4576.3421 -2698.1637 1.0175323 24.690975 24.690975 24.690975 15052.71 3105.3222 3450.8883 3075.8845 3210.6983 + 64 32 256.44785 -3401.9779 1173.3883 -4575.3662 -2729.6758 1.0174984 24.691249 24.691249 24.691249 15053.212 2817.4447 1885.8229 4483.8797 3062.3824 + 65 32.5 246.55339 -3399.6639 1128.1158 -4527.7796 -2685.221 1.0174639 24.691528 24.691528 24.691528 15053.723 2991.968 711.42085 6059.289 3254.226 + 66 33 232.64414 -3396.708 1064.4733 -4461.1813 -2611.4254 1.0174288 24.691812 24.691812 24.691812 15054.242 3367.3081 -67.058873 7430.0656 3576.7716 + 67 33.5 222.69621 -3394.2371 1018.9562 -4413.1933 -2570.7424 1.0173931 24.692101 24.692101 24.692101 15054.771 3602.0656 -558.24086 8208.2349 3750.6866 + 68 34 223.05402 -3393.2932 1020.5934 -4413.8865 -2610.3974 1.0173567 24.692396 24.692396 24.692396 15055.31 3446.9764 -887.97833 8137.9428 3565.647 + 69 34.5 235.08535 -3394.0792 1075.6432 -4469.7224 -2736.7164 1.0173196 24.692696 24.692696 24.692696 15055.859 2878.1825 -1104.7955 7208.0323 2993.8064 + 70 35 254.42425 -3395.8411 1164.1292 -4559.9703 -2910.0289 1.0172819 24.693001 24.693001 24.693001 15056.416 2108.9507 -1138.0517 5666.4117 2212.4369 + 71 35.5 273.27484 -3397.3899 1250.3809 -4647.7708 -3063.1956 1.0172439 24.693308 24.693308 24.693308 15056.979 1475.3146 -832.48051 3922.8574 1521.8971 + 72 36 284.28139 -3397.7303 1300.7419 -4698.4722 -3133.4392 1.0172056 24.693619 24.693619 24.693619 15057.546 1267.9747 -47.180279 2389.7577 1203.5174 + 73 36.5 283.93825 -3396.4392 1299.1718 -4695.611 -3091.5589 1.017167 24.69393 24.69393 24.69393 15058.117 1596.9223 1228.5497 1339.4234 1388.2984 + 74 37 274.1478 -3393.7867 1254.3752 -4648.1619 -2955.5152 1.0171282 24.694244 24.694244 24.694244 15058.691 2343.1967 2807.5177 836.17621 1995.6302 + 75 37.5 261.34868 -3390.7388 1195.8122 -4586.5511 -2782.6046 1.017089 24.694561 24.694561 24.694561 15059.271 3211.7343 4334.077 761.12426 2768.9785 + 76 38 253.30579 -3388.6162 1159.0116 -4547.6279 -2642.7315 1.0170494 24.694883 24.694883 24.694883 15059.859 3862.4306 5412.1187 913.62103 3396.0568 + 77 38.5 254.88367 -3388.2328 1166.2313 -4554.4641 -2584.8111 1.0170091 24.695209 24.695209 24.695209 15060.455 4060.9197 5772.7917 1139.9316 3657.881 + 78 39 265.43553 -3389.2669 1214.5118 -4603.7787 -2615.0629 1.0169681 24.69554 24.69554 24.69554 15061.062 3772.7708 5386.5422 1414.8305 3524.7145 + 79 39.5 279.60402 -3390.6625 1279.3403 -4670.0029 -2699.6772 1.0169265 24.695877 24.695877 24.695877 15061.678 3155.8384 4454.6058 1826.7049 3145.7164 + 80 40 290.5419 -3391.4454 1329.3871 -4720.8324 -2786.9919 1.0168843 24.696219 24.696219 24.696219 15062.303 2470.3145 3297.1322 2487.5482 2751.665 + 81 40.5 293.19735 -3391.0958 1341.5372 -4732.6331 -2834.2493 1.0168416 24.696564 24.696564 24.696564 15062.936 1959.5513 2212.8562 3432.1026 2534.8367 + 82 41 286.24473 -3389.5717 1309.7252 -4699.2969 -2826.5376 1.0167984 24.696914 24.696914 24.696914 15063.575 1745.8702 1384.8197 4557.9933 2562.8944 + 83 41.5 272.39366 -3387.1969 1246.349 -4633.5459 -2781.7185 1.0167548 24.697267 24.697267 24.697267 15064.222 1776.6724 864.10323 5627.1637 2755.9798 + 84 42 257.30391 -3384.6263 1177.3052 -4561.9315 -2740.9065 1.0167106 24.697625 24.697625 24.697625 15064.876 1853.1303 606.05087 6330.5717 2929.9176 + 85 42.5 247.2561 -3382.8101 1131.331 -4514.1411 -2748.054 1.016666 24.697986 24.697986 24.697986 15065.538 1745.2484 520.2645 6401.4641 2888.9924 + 86 43 246.09267 -3382.365 1126.0077 -4508.3727 -2825.7156 1.0166208 24.698353 24.698353 24.698353 15066.208 1336.093 529.7455 5734.3282 2533.3889 + 87 43.5 253.25197 -3383.0637 1158.7654 -4541.8291 -2960.493 1.0165751 24.698722 24.698722 24.698722 15066.885 701.55311 621.00898 4446.7137 1923.0919 + 88 44 264.29937 -3384.174 1209.3132 -4593.4873 -3107.5229 1.0165291 24.699095 24.699095 24.699095 15067.567 78.477844 850.98899 2847.4258 1258.9642 + 89 44.5 273.2414 -3384.9186 1250.2279 -4635.1465 -3210.0384 1.0164828 24.69947 24.69947 24.69947 15068.253 -246.53892 1307.7394 1326.1882 795.79624 + 90 45 275.23655 -3384.655 1259.3568 -4644.0118 -3223.8737 1.0164364 24.699846 24.699846 24.699846 15068.94 -65.479077 2046.2323 214.06305 731.60542 + 91 45.5 268.84333 -3383.0876 1230.1043 -4613.1919 -3137.2871 1.0163899 24.700223 24.700223 24.700223 15069.63 657.29851 3024.3919 -326.43634 1118.418 + 92 46 256.97382 -3380.569 1175.7949 -4556.3639 -2977.6236 1.0163431 24.700601 24.700601 24.700601 15070.323 1762.1844 4072.4789 -334.58283 1833.3602 + 93 46.5 245.6669 -3378.1278 1124.0596 -4502.1874 -2799.8608 1.0162961 24.700982 24.700982 24.700982 15071.021 2956.95 4928.5596 7.2913979 2630.9337 + 94 47 240.77558 -3376.88 1101.6791 -4478.5591 -2660.5214 1.0162485 24.701368 24.701368 24.701368 15071.726 3941.8077 5340.193 495.16174 3259.0541 + 95 47.5 244.47861 -3377.1312 1118.6225 -4495.7537 -2591.0247 1.0162004 24.701758 24.701758 24.701758 15072.441 4534.0386 5180.3759 1014.1882 3576.2009 + 96 48 254.22747 -3378.1607 1163.2288 -4541.3896 -2587.0487 1.0161516 24.702153 24.702153 24.702153 15073.164 4721.6743 4504.729 1569.9951 3598.7995 + 97 48.5 264.76948 -3378.9732 1211.4642 -4590.4374 -2619.058 1.0161021 24.702554 24.702554 24.702554 15073.898 4621.2802 3517.9491 2230.9176 3456.7156 + 98 49 271.22191 -3379.0387 1240.9876 -4620.0264 -2653.2106 1.016052 24.70296 24.70296 24.70296 15074.641 4384.3985 2484.0165 3036.0758 3301.4969 + 99 49.5 271.02006 -3378.2852 1240.064 -4618.3492 -2668.7926 1.0160013 24.703371 24.703371 24.703371 15075.394 4117.0386 1634.2021 3929.8554 3227.032 + 100 50 264.45817 -3376.7747 1210.0398 -4586.8146 -2666.132 1.01595 24.703787 24.703787 24.703787 15076.155 3841.9663 1101.1826 4753.1527 3232.1006 +Loop time of 163.378 on 1 procs for 100 steps with 1536 atoms + +Performance: 0.026 ns/day, 907.655 hours/ns, 0.612 timesteps/s, 940.152 atom-step/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 162.3 | 162.3 | 162.3 | 0.0 | 99.34 +Bond | 4.2952e-05 | 4.2952e-05 | 4.2952e-05 | 0.0 | 0.00 +Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.07 +Comm | 0.010377 | 0.010377 | 0.010377 | 0.0 | 0.01 +Output | 0.42194 | 0.42194 | 0.42194 | 0.0 | 0.26 +Modify | 0.53134 | 0.53134 | 0.53134 | 0.0 | 0.33 +Other | | 0.001761 | | | 0.00 + +Nlocal: 1536 ave 1536 max 1536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8814 ave 8814 max 8814 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 434190 ave 434190 max 434190 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 434190 +Ave neighs/atom = 282.67578 +Ave special neighs/atom = 2 +Neighbor list builds = 10 +Dangerous builds = 0 + +write_data final.data nocoeff +System init for write_data ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) +write_restart restart.new +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) +WARNING: Angles are defined but no angle style is set (src/force.cpp:203) +WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) + +[MBX] Total MBX fix/pair time= 165.288694 seconds +[MBX] Timing Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] INIT : 0.35504 0.35504 0.35504 11 0.21% +[MBX] UPDATE_XYZ : 0.038706 0.038706 0.038706 101 0.02% +[MBX] ACCUMULATE_F : 0.08816 0.08816 0.08816 505 0.05% +[MBX] E1B : 0.35357 0.35357 0.35357 101 0.21% +[MBX] E2B_LOCAL : 0 0 0 0 0.00% +[MBX] E2B_GHOST : 9.11 9.11 9.11 101 5.51% +[MBX] E3B_LOCAL : 0 0 0 0 0.00% +[MBX] E3B_GHOST : 68.084 68.084 68.084 101 41.19% +[MBX] E4B_LOCAL : 0 0 0 0 0.00% +[MBX] E4B_GHOST : 0.27294 0.27294 0.27294 101 0.17% +[MBX] DISP : 7.9708 7.9708 7.9708 101 4.82% +[MBX] DISP_PME : 2.8622 2.8622 2.8622 101 1.73% +[MBX] BUCK : 7.0419 7.0419 7.0419 202 4.26% +[MBX] ELE : 68.282 68.282 68.282 101 41.31% +[MBX] INIT_FULL : 0 0 0 0 0.00% +[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% +[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% +[MBX] INIT_LOCAL : 0.072495 0.072495 0.072495 11 0.04% +[MBX] UPDATE_XYZ_LOCAL : 0.054748 0.054748 0.054748 101 0.03% +[MBX] ACCUMULATE_F_LOCAL : 0.040776 0.040776 0.040776 404 0.02% + + +[MBX] Electrostatics Summary +[MBX] kernel tmin tavg tmax count %total +[MBX] ----------------------------------------------------------------------------------- +[MBX] ELE_PERMDIP_REAL : 5.5552 5.5552 5.5552 101 3.36% +[MBX] ELE_PERMDIP_PME : 2.0108 2.0108 2.0108 101 1.22% +[MBX] ELE_DIPFIELD_REAL : 21.062 21.062 21.062 1212 12.74% +[MBX] ELE_DIPFIELD_PME : 24.799 24.799 24.799 1212 15.00% +[MBX] ELE_GRAD_REAL : 5.5401 5.5401 5.5401 101 3.35% +[MBX] ELE_GRAD_PME : 6.5626 6.5626 6.5626 101 3.97% +[MBX] ELE_GRAD_FIN : 0.092496 0.092496 0.092496 101 0.06% +[MBX] ELE_PME_SETUP : 0.00023484 0.00023484 0.00023484 1414 0.00% +[MBX] ELE_PME_C : 3.9436 3.9436 3.9436 202 2.39% +[MBX] ELE_PME_D : 26.974 26.974 26.974 1313 16.32% +[MBX] ELE_PME_E : 2.3641 2.3641 2.3641 101 1.43% +[MBX] DISP_PME_SETUP : 0.16608 0.16608 0.16608 101 0.10% +[MBX] DISP_PME_E : 2.5933 2.5933 2.5933 101 1.57% +[MBX] ELE_COMM_REVFOR : 0.028783 0.028783 0.028783 1313 0.02% +[MBX] ELE_COMM_REVSET : 0.00040262 0.00040262 0.00040262 11 0.00% +[MBX] ELE_COMM_REV : 0.00075392 0.00075392 0.00075392 1302 0.00% +[MBX] ELE_COMM_FORSET : 0.0017799 0.0017799 0.0017799 11 0.00% +[MBX] ELE_COMM_FOR : 0.020153 0.020153 0.020153 1302 0.01% +Total wall time: 0:02:45 diff --git a/examples/PACKAGES/mbx/512h2o/mbx.json b/examples/PACKAGES/mbx/512h2o/mbx.json new file mode 100644 index 00000000000..bba72b3cd19 --- /dev/null +++ b/examples/PACKAGES/mbx/512h2o/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "This is an MBX v1.3 configuration file", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 6.5, + "threebody_cutoff" : 4.5, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + From 8dd53432d14a4dbe7c16c0a106c69b6befb5e5ed Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 25 Sep 2025 22:18:56 -0700 Subject: [PATCH 044/113] Documentation 9 --- doc/src/pair_mbx.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 939d578e2e0..3d91d513a5d 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -138,7 +138,7 @@ For a complete list of available monomers in MBX, please see the the Partridge and Schwenke charges used in MB-pol water. Therefore, one should never use a coulombic pair style in LAMMPS - such as `coul/cut` or `coul/long` when also using MBX. This mistake + such as `coul/cut` or `coul/long` when also using MBX. This mistake would result in double counting of electrostatic interactions. When performing a hybrid simulation using dp1, @@ -183,7 +183,7 @@ LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. See the warning above for more details. MBX is primarily tested to work with `units real`. If you encounter -issues with other unit styles, please contact the developers. +issues with other unit styles, please contact the MBX developers. Related commands """""""""""""""" From ba71804e736018c59b31f36775f7ebf1d7dd8875 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 25 Sep 2025 12:45:20 -0700 Subject: [PATCH 045/113] Added Ewald warnings --- src/MBX/fix_MBX.cpp | 58 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 58 insertions(+) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index fa261a5585d..2d17e99f011 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -1761,6 +1761,21 @@ void FixMBX::mbx_init_local() if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); + + // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity + double elec_alpha, elec_grid, disp_alpha, disp_grid; + size_t elec_spline, disp_spline; + + ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + + if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); + box = std::vector(9, 0.0); box[0] = domain->xprd; @@ -2031,6 +2046,21 @@ void FixMBX::mbx_init_full() } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + + // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity + double elec_alpha, elec_grid, disp_alpha, disp_grid; + size_t elec_spline, disp_spline; + + ptr_mbx_full->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + + if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); + ptr_mbx_full->SetPBC(box); std::vector egrid = ptr_mbx_full->GetFFTDimensionElectrostatics(0); @@ -2202,6 +2232,20 @@ void FixMBX::mbx_update_xyz_local() } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); + + // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity + double elec_alpha, elec_grid, disp_alpha, disp_grid; + size_t elec_spline, disp_spline; + + ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + + if ((elec_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + if ((disp_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); ptr_mbx_local->SetPBC(box); ptr_mbx_local->SetBoxPMElocal(box); @@ -2346,6 +2390,20 @@ void FixMBX::mbx_update_xyz_full() } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); + // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity + double elec_alpha, elec_grid, disp_alpha, disp_grid; + size_t elec_spline, disp_spline; + + ptr_mbx_full->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + + if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) + error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); + ptr_mbx_full->SetPBC(box); } From 8d31a8b47e39b48330465961ad1493b3edb606e0 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 29 Sep 2025 14:17:15 -0700 Subject: [PATCH 046/113] Added support for LAMMPS minimization --- src/MBX/fix_MBX.cpp | 14 ++++++++++++-- src/MBX/fix_MBX.h | 2 ++ 2 files changed, 14 insertions(+), 2 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index 2d17e99f011..412c6ece255 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -907,6 +907,11 @@ void FixMBX::post_neighbor() if (mbx_aspc_enabled) aspc_step++; } +void FixMBX::min_post_neighbor() +{ + post_neighbor(); +} + /* ---------------------------------------------------------------------- */ void FixMBX::setup(int vflag) @@ -918,7 +923,7 @@ void FixMBX::setup(int vflag) void FixMBX::min_setup(int vflag) { - mbx_get_dipoles_local(); + setup(vflag); } /* ---------------------------------------------------------------------- */ @@ -941,7 +946,7 @@ void FixMBX::init_storage() {} /* ---------------------------------------------------------------------- */ -void FixMBX::pre_force(int /*vflag*/) +void FixMBX::pre_force(int vflag) { // update coordinates in MBX objects @@ -1052,6 +1057,11 @@ void FixMBX::post_force(int vflag) mbx_get_dipoles_local(); } +void FixMBX::min_post_force(int vflag) +{ + post_force(vflag); +} + /* ---------------------------------------------------------------------- */ void FixMBX::mbx_get_dipoles_local() diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index a7c18409e47..1a7c42eda0a 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -96,6 +96,7 @@ class FixMBX : public Fix { void min_setup(int); virtual void setup_post_neighbor(); virtual void post_neighbor(); + void min_post_neighbor(); void setup_pre_force(int); virtual void pre_force(int); @@ -106,6 +107,7 @@ class FixMBX : public Fix { void pre_exchange(); void post_force(int); + void min_post_force(int); protected: class PairMBX *pair_mbx; // pointer to MBX pair_style From 75e6176e0c9e8a2dfcf62e8ece3377adbbd0116b Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 1 Oct 2025 00:49:33 -0700 Subject: [PATCH 047/113] Added version printing --- cmake/Modules/Packages/MBX.cmake | 14 ++++++++++---- src/MBX/pair_mbx.cpp | 3 +++ src/MBX/pair_mbx.h | 1 + 3 files changed, 14 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index e8c8090170e..2c33cbeee6b 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -90,7 +90,10 @@ if(DOWNLOAD_MBX) ExternalProject_get_property(mbx_build INSTALL_DIR) add_library(LAMMPS::MBX UNKNOWN IMPORTED) add_dependencies(LAMMPS::MBX mbx_build) - set_target_properties(LAMMPS::MBX PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${MBX_LINK_LIBS};${CMAKE_DL_LIBS}") + set_target_properties(LAMMPS::MBX PROPERTIES + IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX} + INTERFACE_LINK_LIBRARIES "${MBX_LINK_LIBS};${CMAKE_DL_LIBS}" + ) set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) @@ -101,10 +104,13 @@ else() find_package(PkgConfig REQUIRED) pkg_check_modules(MBX REQUIRED mbx${MBX_SUFFIX}) add_library(LAMMPS::MBX INTERFACE IMPORTED) - include(${MBX_LIBDIR}/mbx${MBX_SUFFIX}/src/lib/MBX.cmake.static) - set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_LINK_LIBRARIES "${MBX_LOAD}") - set_target_properties(LAMMPS::MBX PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${MBX_INCLUDE_DIRS}") + file(MAKE_DIRECTORY ${MBX_INCLUDE_DIRS}) + + target_include_directories(LAMMPS::MBX INTERFACE ${MBX_INCLUDE_DIRS}) + target_link_directories(LAMMPS::MBX INTERFACE ${MBX_LIBRARY_DIRS}) + target_link_libraries(LAMMPS::MBX INTERFACE "${MBX_LINK_LIBS};${MBX_LIBRARIES};${CMAKE_DL_LIBS}") + if(CMAKE_PROJECT_NAME STREQUAL "lammps") target_link_libraries(lammps PUBLIC LAMMPS::MBX) endif() diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index e3d2fad4269..8b45b13a7d8 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -297,6 +297,9 @@ void PairMBX::allocate() void PairMBX::settings(int narg, char **arg) { + + utils::logmesg(lmp, std::string("MBX Version ") + MBX_VERSION + "\n"); + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); cut_global = utils::numeric(FLERR, arg[0], false, lmp); diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index c2294b38bd4..a55c640e197 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -25,6 +25,7 @@ PairStyle(mbx, PairMBX) // MBX +#include "config_mbx.h" #include "bblock/system.h" namespace LAMMPS_NS { From b0d80da52e61a2929d8b3358843d67b405b0b69e Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Wed, 1 Oct 2025 13:53:41 -0700 Subject: [PATCH 048/113] Ran clang-format again --- src/MBX/fix_MBX.cpp | 64 +++++++++++++++++++++++++++++---------------- src/MBX/pair_mbx.h | 2 +- 2 files changed, 42 insertions(+), 24 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index 412c6ece255..4611b537982 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -1771,7 +1771,6 @@ void FixMBX::mbx_init_local() if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); - // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity double elec_alpha, elec_grid, disp_alpha, disp_grid; size_t elec_spline, disp_spline; @@ -1780,10 +1779,15 @@ void FixMBX::mbx_init_local() ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + error->all(FLERR, + "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + + std::to_string(elec_alpha) + "), but system is not periodic"); if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->all(FLERR, + "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && + (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); box = std::vector(9, 0.0); @@ -2056,7 +2060,6 @@ void FixMBX::mbx_init_full() } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); - // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity double elec_alpha, elec_grid, disp_alpha, disp_grid; size_t elec_spline, disp_spline; @@ -2065,10 +2068,15 @@ void FixMBX::mbx_init_full() ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + error->all(FLERR, + "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + + std::to_string(elec_alpha) + "), but system is not periodic"); if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->all(FLERR, + "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && + (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); ptr_mbx_full->SetPBC(box); @@ -2242,20 +2250,25 @@ void FixMBX::mbx_update_xyz_local() } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); - - // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity - double elec_alpha, elec_grid, disp_alpha, disp_grid; - size_t elec_spline, disp_spline; - ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); - ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity + double elec_alpha, elec_grid, disp_alpha, disp_grid; + size_t elec_spline, disp_spline; - if ((elec_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) - error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); - if ((disp_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) - error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) - error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); + ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + + if ((elec_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->all(FLERR, + "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + + std::to_string(elec_alpha) + "), but system is not periodic"); + if ((disp_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->all(FLERR, + "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && + (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) + error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); ptr_mbx_local->SetPBC(box); ptr_mbx_local->SetBoxPMElocal(box); @@ -2408,10 +2421,15 @@ void FixMBX::mbx_update_xyz_full() ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + std::to_string(elec_alpha) + "), but system is not periodic"); + error->all(FLERR, + "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + + std::to_string(elec_alpha) + "), but system is not periodic"); if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) + error->all(FLERR, + "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + + std::to_string(disp_alpha) + "), but system is not periodic"); + if ((elec_alpha == 0.0 || disp_alpha == 0.0) && + (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); ptr_mbx_full->SetPBC(box); diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index a55c640e197..70588b9902e 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -25,8 +25,8 @@ PairStyle(mbx, PairMBX) // MBX -#include "config_mbx.h" #include "bblock/system.h" +#include "config_mbx.h" namespace LAMMPS_NS { From c68a6d42d55186d43edce52e7f1188ced6be84a2 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 1 Oct 2025 17:36:08 -0700 Subject: [PATCH 049/113] Updated dipole example --- .../PACKAGES/mbx/256h2o_dipole/in.mbx_h2o | 17 +++ ...le.g++.1 => log.1Oct5.256h2o_dipole.g++.1} | 105 ++++++++++-------- src/MBX/pair_mbx.cpp | 3 +- src/MBX/pair_mbx.h | 5 +- 4 files changed, 84 insertions(+), 46 deletions(-) rename examples/PACKAGES/mbx/256h2o_dipole/{log.24Sep25.256h2o_dipole.g++.1 => log.1Oct5.256h2o_dipole.g++.1} (86%) diff --git a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o index 70d4e23f77b..173814bc0f6 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o +++ b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o @@ -44,6 +44,23 @@ thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol thermo 1 thermo_modify flush yes + +# Dipole moments in Debye units ## +variable dipnorm_tot atom sqrt(f__FIX_MBX_INTERNAL[7]*f__FIX_MBX_INTERNAL[7]+f__FIX_MBX_INTERNAL[8]*f__FIX_MBX_INTERNAL[8]+f__FIX_MBX_INTERNAL[9]*f__FIX_MBX_INTERNAL[9])/0.2081943 # original (total dipole) +variable dipnorm_ind atom sqrt(f__FIX_MBX_INTERNAL[4]*f__FIX_MBX_INTERNAL[4]+f__FIX_MBX_INTERNAL[5]*f__FIX_MBX_INTERNAL[5]+f__FIX_MBX_INTERNAL[6]*f__FIX_MBX_INTERNAL[6])/0.2081943 # induced +variable dipnorm_perm atom sqrt(f__FIX_MBX_INTERNAL[1]*f__FIX_MBX_INTERNAL[1]+f__FIX_MBX_INTERNAL[2]*f__FIX_MBX_INTERNAL[2]+f__FIX_MBX_INTERNAL[3]*f__FIX_MBX_INTERNAL[3])/0.2081943 # perm + +variable dipx_perm atom f__FIX_MBX_INTERNAL[1]/0.2081943 +variable dipy_perm atom f__FIX_MBX_INTERNAL[2]/0.2081943 +variable dipz_perm atom f__FIX_MBX_INTERNAL[3]/0.2081943 +variable dipx_ind atom f__FIX_MBX_INTERNAL[4]/0.2081943 +variable dipy_ind atom f__FIX_MBX_INTERNAL[5]/0.2081943 +variable dipz_ind atom f__FIX_MBX_INTERNAL[6]/0.2081943 + +# Dump details ## +dump 3 all custom 8 dump.dipoles id mol type q x y z v_dipx_perm v_dipy_perm v_dipz_perm v_dipnorm_perm v_dipx_ind v_dipy_ind v_dipz_ind v_dipnorm_ind +dump_modify 3 sort id + fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 similarity index 86% rename from examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 rename to examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 index 5d261bb0f90..d7b6c804eb6 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.24Sep25.256h2o_dipole.g++.1 +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) +LAMMPS (10 Sep 2025 - Development - 06700059df-modified) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -72,6 +72,23 @@ thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol thermo 1 thermo_modify flush yes + +# Dipole moments in Debye units ## +variable dipnorm_tot atom sqrt(f__FIX_MBX_INTERNAL[7]*f__FIX_MBX_INTERNAL[7]+f__FIX_MBX_INTERNAL[8]*f__FIX_MBX_INTERNAL[8]+f__FIX_MBX_INTERNAL[9]*f__FIX_MBX_INTERNAL[9])/0.2081943 # original (total dipole) +variable dipnorm_ind atom sqrt(f__FIX_MBX_INTERNAL[4]*f__FIX_MBX_INTERNAL[4]+f__FIX_MBX_INTERNAL[5]*f__FIX_MBX_INTERNAL[5]+f__FIX_MBX_INTERNAL[6]*f__FIX_MBX_INTERNAL[6])/0.2081943 # induced +variable dipnorm_perm atom sqrt(f__FIX_MBX_INTERNAL[1]*f__FIX_MBX_INTERNAL[1]+f__FIX_MBX_INTERNAL[2]*f__FIX_MBX_INTERNAL[2]+f__FIX_MBX_INTERNAL[3]*f__FIX_MBX_INTERNAL[3])/0.2081943 # perm + +variable dipx_perm atom f__FIX_MBX_INTERNAL[1]/0.2081943 +variable dipy_perm atom f__FIX_MBX_INTERNAL[2]/0.2081943 +variable dipz_perm atom f__FIX_MBX_INTERNAL[3]/0.2081943 +variable dipx_ind atom f__FIX_MBX_INTERNAL[4]/0.2081943 +variable dipy_ind atom f__FIX_MBX_INTERNAL[5]/0.2081943 +variable dipz_ind atom f__FIX_MBX_INTERNAL[6]/0.2081943 + +# Dump details ## +dump 3 all custom 8 dump.dipoles id mol type q x y z v_dipx_perm v_dipy_perm v_dipz_perm v_dipnorm_perm v_dipx_ind v_dipy_ind v_dipz_ind v_dipnorm_ind +dump_modify 3 sort id + fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" @@ -223,21 +240,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 -Loop time of 77.6892 on 1 procs for 100 steps with 768 atoms +Loop time of 81.6891 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 431.607 hours/ns, 1.287 timesteps/s, 988.554 atom-step/s +Performance: 0.053 ns/day, 453.829 hours/ns, 1.224 timesteps/s, 940.149 atom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 77.08 | 77.08 | 77.08 | 0.0 | 99.22 -Bond | 4.8807e-05 | 4.8807e-05 | 4.8807e-05 | 0.0 | 0.00 -Neigh | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.08 -Comm | 0.0078434 | 0.0078434 | 0.0078434 | 0.0 | 0.01 -Output | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.23 -Modify | 0.36707 | 0.36707 | 0.36707 | 0.0 | 0.47 -Other | | 0.001449 | | | 0.00 +Pair | 81.083 | 81.083 | 81.083 | 0.0 | 99.26 +Bond | 2.3926e-05 | 2.3926e-05 | 2.3926e-05 | 0.0 | 0.00 +Neigh | 0.056893 | 0.056893 | 0.056893 | 0.0 | 0.07 +Comm | 0.006624 | 0.006624 | 0.006624 | 0.0 | 0.01 +Output | 0.1924 | 0.1924 | 0.1924 | 0.0 | 0.24 +Modify | 0.34857 | 0.34857 | 0.34857 | 0.0 | 0.43 +Other | | 0.001237 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -267,51 +284,51 @@ WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) WARNING: Angles are defined but no angle style is set (src/force.cpp:203) WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -[MBX] Total MBX fix/pair time= 78.540038 seconds +[MBX] Total MBX fix/pair time= 82.579885 seconds [MBX] Timing Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.2209 0.2209 0.2209 11 0.28% -[MBX] UPDATE_XYZ : 0.026252 0.026252 0.026252 101 0.03% -[MBX] ACCUMULATE_F : 0.061258 0.061258 0.061258 505 0.08% -[MBX] E1B : 0.23343 0.23343 0.23343 101 0.30% +[MBX] INIT : 0.21117 0.21117 0.21117 11 0.26% +[MBX] UPDATE_XYZ : 0.023674 0.023674 0.023674 101 0.03% +[MBX] ACCUMULATE_F : 0.064444 0.064444 0.064444 606 0.08% +[MBX] E1B : 0.22828 0.22828 0.22828 101 0.28% [MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.4734 4.4734 4.4734 101 5.70% +[MBX] E2B_GHOST : 4.2927 4.2927 4.2927 101 5.20% [MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 33.696 33.696 33.696 101 42.90% +[MBX] E3B_GHOST : 32.793 32.793 32.793 101 39.71% [MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18854 0.18854 0.18854 101 0.24% -[MBX] DISP : 3.6741 3.6741 3.6741 101 4.68% -[MBX] DISP_PME : 1.3864 1.3864 1.3864 101 1.77% -[MBX] BUCK : 3.2882 3.2882 3.2882 202 4.19% -[MBX] ELE : 30.83 30.83 30.83 101 39.25% +[MBX] E4B_GHOST : 0.18523 0.18523 0.18523 101 0.22% +[MBX] DISP : 3.6249 3.6249 3.6249 101 4.39% +[MBX] DISP_PME : 1.3722 1.3722 1.3722 101 1.66% +[MBX] BUCK : 8.7197 8.7197 8.7197 202 10.56% +[MBX] ELE : 30.61 30.61 30.61 101 37.07% [MBX] INIT_FULL : 0 0 0 0 0.00% [MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% [MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.070922 0.070922 0.070922 11 0.09% -[MBX] UPDATE_XYZ_LOCAL : 0.028538 0.028538 0.028538 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.025252 0.025252 0.025252 404 0.03% +[MBX] INIT_LOCAL : 0.070534 0.070534 0.070534 11 0.09% +[MBX] UPDATE_XYZ_LOCAL : 0.029598 0.029598 0.029598 101 0.04% +[MBX] ACCUMULATE_F_LOCAL : 0.018873 0.018873 0.018873 303 0.02% [MBX] Electrostatics Summary [MBX] kernel tmin tavg tmax count %total [MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.623 2.623 2.623 101 3.34% -[MBX] ELE_PERMDIP_PME : 0.95066 0.95066 0.95066 101 1.21% -[MBX] ELE_DIPFIELD_REAL : 9.4337 9.4337 9.4337 1144 12.01% -[MBX] ELE_DIPFIELD_PME : 10.83 10.83 10.83 1144 13.79% -[MBX] ELE_GRAD_REAL : 2.5541 2.5541 2.5541 101 3.25% -[MBX] ELE_GRAD_PME : 3.1728 3.1728 3.1728 101 4.04% -[MBX] ELE_GRAD_FIN : 0.038718 0.038718 0.038718 101 0.05% -[MBX] ELE_PME_SETUP : 0.00016448 0.00016448 0.00016448 1346 0.00% -[MBX] ELE_PME_C : 1.8872 1.8872 1.8872 202 2.40% -[MBX] ELE_PME_D : 11.894 11.894 11.894 1245 15.14% -[MBX] ELE_PME_E : 1.142 1.142 1.142 101 1.45% -[MBX] DISP_PME_SETUP : 0.11351 0.11351 0.11351 101 0.14% -[MBX] DISP_PME_E : 1.2222 1.2222 1.2222 101 1.56% -[MBX] ELE_COMM_REVFOR : 0.013132 0.013132 0.013132 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00020663 0.00020663 0.00020663 11 0.00% -[MBX] ELE_COMM_REV : 0.00053256 0.00053256 0.00053256 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.00093601 0.00093601 0.00093601 11 0.00% -[MBX] ELE_COMM_FOR : 0.0086331 0.0086331 0.0086331 1234 0.01% -Total wall time: 0:01:18 +[MBX] ELE_PERMDIP_REAL : 2.6111 2.6111 2.6111 101 3.16% +[MBX] ELE_PERMDIP_PME : 0.94165 0.94165 0.94165 101 1.14% +[MBX] ELE_DIPFIELD_REAL : 9.3677 9.3677 9.3677 1144 11.34% +[MBX] ELE_DIPFIELD_PME : 10.734 10.734 10.734 1144 13.00% +[MBX] ELE_GRAD_REAL : 2.5292 2.5292 2.5292 101 3.06% +[MBX] ELE_GRAD_PME : 3.1881 3.1881 3.1881 101 3.86% +[MBX] ELE_GRAD_FIN : 0.041173 0.041173 0.041173 101 0.05% +[MBX] ELE_PME_SETUP : 8.9081e-05 8.9081e-05 8.9081e-05 1346 0.00% +[MBX] ELE_PME_C : 1.8791 1.8791 1.8791 202 2.28% +[MBX] ELE_PME_D : 11.805 11.805 11.805 1245 14.30% +[MBX] ELE_PME_E : 1.1499 1.1499 1.1499 101 1.39% +[MBX] DISP_PME_SETUP : 0.11126 0.11126 0.11126 101 0.13% +[MBX] DISP_PME_E : 1.2107 1.2107 1.2107 101 1.47% +[MBX] ELE_COMM_REVFOR : 0.013077 0.013077 0.013077 1245 0.02% +[MBX] ELE_COMM_REVSET : 0.00021655 0.00021655 0.00021655 11 0.00% +[MBX] ELE_COMM_REV : 0.00061239 0.00061239 0.00061239 1234 0.00% +[MBX] ELE_COMM_FORSET : 0.00094583 0.00094583 0.00094583 11 0.00% +[MBX] ELE_COMM_FOR : 0.008454 0.008454 0.008454 1234 0.01% +Total wall time: 0:01:22 diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 8b45b13a7d8..7608d734bdb 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -298,7 +298,8 @@ void PairMBX::allocate() void PairMBX::settings(int narg, char **arg) { - utils::logmesg(lmp, std::string("MBX Version ") + MBX_VERSION + "\n"); + //TODO Re-enable this once MBX is properly versioned at >1.3.2 + // utils::logmesg(lmp, std::string("MBX Version ") + MBX_VERSION + "\n"); if (narg != 1) error->all(FLERR, "Illegal pair_style command"); diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 70588b9902e..a43875a8873 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -26,7 +26,10 @@ PairStyle(mbx, PairMBX) // MBX #include "bblock/system.h" -#include "config_mbx.h" + + +//TODO Re-enable this once MBX is properly versioned at >1.3.2 +// #include "config_mbx.h" namespace LAMMPS_NS { From c8139518e8fe3def53d340e68a6ad29d1098aedb Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 16 Oct 2025 12:26:45 -0700 Subject: [PATCH 050/113] Updated documentation --- doc/src/pair_mbx.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 3d91d513a5d..7822f3bae68 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -160,7 +160,7 @@ For a complete list of available monomers in MBX, please see the compute mbx all pair mbx The *json* argument specifies the name of the MBX JSON configuration -file to use, such as `mbx.json`. If this file is not provided, the fix +file to use, such as `mbx.json`. If this file is not provided, the pair style will attempt to use a default configuration. See the `MBX documentation `_ for more details on how to create this file. From bd5e1080094ce7199c0792a8f3b1bef08b7d13b4 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 16 Oct 2025 16:41:02 -0700 Subject: [PATCH 051/113] Remove unused pair_mbx functions --- src/MBX/pair_mbx.cpp | 21 --------------------- src/MBX/pair_mbx.h | 3 --- 2 files changed, 24 deletions(-) diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 7608d734bdb..c112f1b7e40 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -397,27 +397,6 @@ double PairMBX::init_one(int i, int j) return cut[i][j]; } -/* ---------------------------------------------------------------------- - proc 0 writes to data file -------------------------------------------------------------------------- */ - -void PairMBX::write_data(FILE *fp) {} - -/* ---------------------------------------------------------------------- - proc 0 writes all pairs to data file -------------------------------------------------------------------------- */ - -void PairMBX::write_data_all(FILE *fp) {} - -/* ---------------------------------------------------------------------- */ - -void *PairMBX::extract(const char *str, int &dim) -{ - dim = 2; - // if (strcmp(str,"epsilon") == 0) return (void *) epsilon; - // if (strcmp(str,"sigma") == 0) return (void *) sigma; - return NULL; -} /* ---------------------------------------------------------------------- update forces with MBX contribution diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index a43875a8873..5755ecc3166 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -44,9 +44,6 @@ class PairMBX : public Pair { void coeff(int, char **); void init_style(); double init_one(int, int); - void write_data(FILE *); - void write_data_all(FILE *); - void *extract(const char *, int &); protected: double cut_global; From 1b238d90d596166a9e5b8a77beacaf2090796f80 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 16 Oct 2025 16:41:29 -0700 Subject: [PATCH 052/113] Remove unused fix_mbx functions --- src/MBX/fix_MBX.cpp | 143 +------------------------------------------- src/MBX/fix_MBX.h | 3 - 2 files changed, 1 insertion(+), 145 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index 4611b537982..ae6c8a9452a 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -818,34 +818,6 @@ void FixMBX::post_neighbor() mbx_fill_system_information_from_atom(); - // do we need to pre-compute and track molecule types? - - // MRR not needed anymore - // for (int i = 0; i < nall; ++i) { - // const int id = tag[i]; - - // for (int j = 0; j < num_mol_types; ++j) - // if (id <= mol_offset[j + 1]) { - // mol_type[i] = j; - // break; - // } - //} - - // do we need to pre-compute and track anchor-atoms? - - // MRR not needed anymore - // for (int i = 0; i < nall; ++i) { - // const int mol_id = molecule[i]; - // const int mtype = mol_type[i]; - - // if ((tag[i] - 1 - mol_offset[mtype]) % num_atoms_per_mol[mtype] == 0) - // mol_anchor[i] = 1; - // else - // mol_anchor[i] = 0; - //} - - // printf("\n[MBX] Deleting and Recreating MBX objects\n\n"); - // tear down existing MBX objects if (ptr_mbx) delete ptr_mbx; @@ -1083,7 +1055,7 @@ void FixMBX::mbx_get_dipoles_local() for (int i = 0; i < atom->nmax; ++i) for (int j = 0; j < 9; ++j) mbx_dip[i][j] = 0.0; -#if 1 + { std::vector mu_perm; std::vector mu_ind; @@ -1140,70 +1112,6 @@ void FixMBX::mbx_get_dipoles_local() } // for(nall) } -#endif - -#if 0 - { - std::vector mu_perm; - std::vector mu_ind; - std::vector mu_tot; - - ptr_mbx_local->GetDipoles(mu_perm, mu_ind); // problem with this one is how to handle - - printf("GetDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); - - // for(int i=0; itag[i]; - - // this will save history for both local and ghost particles - // comm->exchange() will sync ghost histories w/ local particles in new decomposition - - int na = get_include_monomer(mol_names[mtype], anchor, include_monomer); - - // add info - - if (include_monomer) { - for (int j = 0; j < na; ++j) { - const int ii = atom->map(anchor + j); - // aspc_dip_hist[ii][h * 3] = mbx_dip_history[indx++]; - // aspc_dip_hist[ii][h * 3 + 1] = mbx_dip_history[indx++]; - // aspc_dip_hist[ii][h * 3 + 2] = mbx_dip_history[indx++]; - printf(" -- ii= %i tag= %i mu_perm= %f %f %f mu_ind= %f %f %f\n",ii,anchor+j,mu_perm[indx*3],mu_perm[indx*3+1],mu_perm[indx*3+2],mu_ind[indx*3],mu_ind[indx*3+1],mu_ind[indx*3+2]); - indx++; - } - } - } // if(anchor) - - } // for(nall) - } -#endif - -#if 0 - { - std::vector mu_perm; - std::vector mu_ind; - std::vector mu_tot; - - ptr_mbx_local->GetTotalDipole(mu_perm, mu_ind, mu_tot); - - printf("GetTotalDipole: sizes:: mu_perm= %lu mu_ind= %lu mu_tot= %lu\n",mu_perm.size(), mu_ind.size(), mu_tot.size()); - - for(int i=0; i Date: Sun, 19 Oct 2025 22:48:11 -0700 Subject: [PATCH 053/113] Removed older "full non-MPI implementation --- src/MBX/fix_MBX.cpp | 499 +------------------------------------------ src/MBX/fix_MBX.h | 22 -- src/MBX/pair_mbx.cpp | 157 ++------------ src/MBX/pair_mbx.h | 1 - 4 files changed, 18 insertions(+), 661 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index ae6c8a9452a..298407d5062 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -436,7 +436,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // if (na != atom->natoms) error->all(FLERR, "[MBX] Inconsistent # of atoms"); - mbx_mpi_enabled = true; mbx_aspc_enabled = false; pair_mbx = nullptr; @@ -463,23 +462,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mbx_num_atoms = 0; mbx_num_ext = 0; - // for terms not yet LAMMPS-parallelized - - ptr_mbx_full = NULL; - mbx_num_atoms_full = 0; - mbx_num_ext_full = 0; - - mol_anchor_full = NULL; - mol_type_full = NULL; - x_full = NULL; - f_full = NULL; - f_local = NULL; - tag_full = NULL; - atom_map_full = NULL; - nlocal_rank = NULL; - nlocal_disp = NULL; - nlocal_rank3 = NULL; - nlocal_disp3 = NULL; // instance of MBX with just local monomers @@ -598,8 +580,6 @@ FixMBX::~FixMBX() if (ptr_mbx) delete ptr_mbx; - if (ptr_mbx_full) delete ptr_mbx_full; - if (ptr_mbx_local) { // accumulate timing info from pme electrostatics @@ -624,21 +604,6 @@ FixMBX::~FixMBX() delete ptr_mbx_local; } - if (!mbx_mpi_enabled) { - memory->destroy(mol_anchor_full); - memory->destroy(mol_type_full); - memory->destroy(x_full); - memory->destroy(f_full); - memory->destroy(f_local); - memory->destroy(tag_full); - memory->destroy(atom_map_full); - } - - memory->destroy(nlocal_rank); - memory->destroy(nlocal_disp); - memory->destroy(nlocal_rank3); - memory->destroy(nlocal_disp3); - mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request memory->destroy(mbxt_count); @@ -821,7 +786,7 @@ void FixMBX::post_neighbor() // tear down existing MBX objects if (ptr_mbx) delete ptr_mbx; - if (ptr_mbx_full) delete ptr_mbx_full; + if (ptr_mbx_local) { // accumulate timing info from pme electrostatics @@ -849,18 +814,7 @@ void FixMBX::post_neighbor() // create main instance of MBX object ptr_mbx = new bblock::System(); - - // check if MBX compiled with MPI - - int err = ptr_mbx->TestMPI(); - if (err == -2) mbx_mpi_enabled = false; - - // create helper MBX instances - - if (mbx_mpi_enabled) - ptr_mbx_local = new bblock::System(); - else - ptr_mbx_full = new bblock::System(); + ptr_mbx_local = new bblock::System(); // initialize all MBX instances @@ -871,10 +825,7 @@ void FixMBX::post_neighbor() } mbx_init(); - if (mbx_mpi_enabled) - mbx_init_local(); - else - mbx_init_full(); + mbx_init_local(); if (mbx_aspc_enabled) aspc_step++; } @@ -924,10 +875,7 @@ void FixMBX::pre_force(int vflag) if (has_gcmc) { post_neighbor(); } mbx_update_xyz(); - if (mbx_mpi_enabled) - mbx_update_xyz_local(); - else - mbx_update_xyz_full(); + mbx_update_xyz_local(); } /* ---------------------------------------------------------------------- */ @@ -952,8 +900,6 @@ void FixMBX::pre_exchange() // save copy of dipole history - if (!mbx_mpi_enabled) error->all(FLERR, "[MBX] Need to add support for mbx_full"); - aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); // printf("# of histories= %i\n",aspc_num_hist); @@ -1151,16 +1097,6 @@ void FixMBX::grow_arrays(int nmax) memory->grow(mol_local, nmax, "fixmbx:mol_local"); //memory->grow(mol_order, nmax, "fixmbx:mol_order"); - if (!mbx_mpi_enabled) { - memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); - memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); - memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); - memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); - memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... - memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); - memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); - } - if (mbx_aspc_enabled) memory->grow(aspc_dip_hist, nmax, aspc_per_atom_size, "fixmbx:mbx_dip_hist"); @@ -1576,17 +1512,6 @@ void FixMBX::mbx_init_local() int *pg = comm->procgrid; ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); - int err = ptr_mbx_local->TestMPI(); - if (err == -1) - error->all(FLERR, "[MBX] MPI not initialized\n"); - else if (err == -2) { - if (me == 0 && first_step) - error->all(FLERR, "[MBX] MPI not enabled. FULL terms computed on rank 0\n"); - mbx_mpi_enabled = false; - } - - // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver - // set MBX solvers if (use_json) { @@ -1625,7 +1550,6 @@ void FixMBX::mbx_init_local() #endif std::vector box; - // ptr_mbx_local->SetPBC(box); if (domain->nonperiodic && (domain->xperiodic || domain->yperiodic || domain->zperiodic)) error->all(FLERR, "[MBX] System must be fully periodic or non-periodic with MBX"); @@ -1704,283 +1628,6 @@ void FixMBX::mbx_init_local() mbxt_stop(MBXT_INIT_LOCAL); } -/* ---------------------------------------------------------------------- - Initialize new MBX instance with local monomers as full system - (for debugging purposes) -------------------------------------------------------------------------- */ - -void FixMBX::mbx_init_full() -{ - mbxt_start(MBXT_INIT_FULL); - - if (first_step) { - memory->create(nlocal_rank, comm->nprocs, "fixmbx::nlocal_rank"); - memory->create(nlocal_disp, comm->nprocs, "fixmbx::nlocal_disp"); - memory->create(nlocal_rank3, comm->nprocs, "fixmbx::nlocal_rank3"); - memory->create(nlocal_disp3, comm->nprocs, "fixmbx::nlocal_disp3"); - - memory->grow(mol_anchor_full, atom->natoms, "fixmbx:mol_anchor_full"); - memory->grow(mol_type_full, atom->natoms, "fixmbx:mol_type_full"); - memory->grow(x_full, atom->natoms, 3, "fixmbx:x_full"); - memory->grow(f_full, atom->natoms, 3, "fixmbx:f_full"); - memory->grow(f_local, atom->natoms, 3, "fixmbx:f_local"); // lazy allocation... - memory->grow(tag_full, atom->natoms, "fixmbx:tag_full"); - memory->grow(atom_map_full, atom->natoms + 1, "fixmbx:atom_map_full"); - } - - // gather data from other MPI ranks - - int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - const int natoms = atom->natoms; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; - - MPI_Gather(&nlocal, 1, MPI_INT, nlocal_rank, 1, MPI_INT, 0, world); - - if (comm->me == 0) { - nlocal_disp[0] = 0; - for (int i = 1; i < comm->nprocs; ++i) nlocal_disp[i] = nlocal_disp[i - 1] + nlocal_rank[i - 1]; - - for (int i = 0; i < comm->nprocs; ++i) { - nlocal_rank3[i] = nlocal_rank[i] * 3; - nlocal_disp3[i] = nlocal_disp[i] * 3; - } - } - - MPI_Gatherv(mol_anchor, nlocal, MPI_INT, mol_anchor_full, nlocal_rank, nlocal_disp, MPI_INT, 0, - world); - MPI_Gatherv(mol_type, nlocal, MPI_INT, mol_type_full, nlocal_rank, nlocal_disp, MPI_INT, 0, - world); - MPI_Gatherv(tag, nlocal, MPI_INT, tag_full, nlocal_rank, nlocal_disp, MPI_INT, 0, - world); // not safe if BIG - - MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, - MPI_DOUBLE, 0, world); - - // if not master rank, then nothing else to do - - if (comm->me) { return; } - - // construct atom map - - for (int i = 0; i < natoms; ++i) atom_map_full[tag_full[i]] = i; - - std::vector molec; - - // loop over all atoms on proc (local + ghost) - - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; - - std::vector xyz_ext; - std::vector chg_ext; - std::vector islocal_ext; - std::vector tag_ext; - - int nm = 0; - - mbx_num_atoms_full = 0; - mbx_num_ext_full = 0; - - for (int i = 0; i < natoms; ++i) { - // if anchor-atom, then add to MBX (currently assume molecule is intact) - - if (mol_anchor_full[i]) { - std::vector names; - std::vector xyz; - - const int mtype = mol_type_full[i]; - - int is_local = 1; - - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - - // ids of particles in molecule on proc - - tagint anchor = tag_full[i]; - - int amap[_MAX_ATOMS_PER_MONOMER]; - bool add_monomer = true; - for (int j = 1; j < na; ++j) { - amap[j] = atom_map_full[anchor + j]; - if (amap[j] == -1) { - error->one(FLERR, "Molecule not intact"); - add_monomer = false; - } - } - - // test if external charged particle -#ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - add_monomer = false; - - xyz_ext.push_back(x[i][0] - xlo); - xyz_ext.push_back(x[i][1] - ylo); - xyz_ext.push_back(x[i][2] - zlo); - chg_ext.push_back(q[i]); - islocal_ext.push_back(is_local); - tag_ext.push_back(anchor); - - mbx_num_ext_full++; - - // add info for monomer - - } else if (add_monomer) { -#else - if (add_monomer) { -#endif - - // add coordinates - - xyz.push_back(x_full[i][0] - xlo); - xyz.push_back(x_full[i][1] - ylo); - xyz.push_back(x_full[i][2] - zlo); - - for (int j = 1; j < na; ++j) { - xyz.push_back(x_full[amap[j]][0] - xlo); - xyz.push_back(x_full[amap[j]][1] - ylo); - xyz.push_back(x_full[amap[j]][2] - zlo); - } - - // add types - - add_monomer_atom_types(mol_names[mtype], names); - - // add monomer - - molec.push_back(nm); - nm++; - - ptr_mbx_full->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx_full->AddMolecule(molec); - - mbx_num_atoms_full += na; - } - - } // if(mol_anchor) - - } // for(iSetUpFromJson(json_settings); - - // make sure cutoffs are consistent - - double mbx_cut = ptr_mbx_full->GetRealspaceCutoff(); - double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx_full->Get2bCutoff(); - if (mbx_2b_cut > mbx_cut) - error->one(FLERR, - "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " - "may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx_full->Get3bCutoff(); - if (mbx_3b_cut > mbx_cut) - error->one(FLERR, - "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " - "may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx_full->Get4bCutoff(); - if (mbx_4b_cut > mbx_cut) - error->one(FLERR, - "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " - "may be changed in a future release.)"); - } else { - ptr_mbx_full->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx_full->SetUpFromJson(); - } - - // load external charged particles -#ifndef _DEBUG_EFIELD - if (mbx_num_ext_full > 0) { - ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); - } -#endif - - std::vector box; - - if (!domain->nonperiodic) { - box = std::vector(9, 0.0); - - box[0] = domain->xprd; - - box[3] = domain->xy; - box[4] = domain->yprd; - - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; - - } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); - - // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity - double elec_alpha, elec_grid, disp_alpha, disp_grid; - size_t elec_spline, disp_spline; - - ptr_mbx_full->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); - ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); - - if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, - "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + - std::to_string(elec_alpha) + "), but system is not periodic"); - if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, - "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + - std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && - (domain->xperiodic || domain->yperiodic || domain->zperiodic)) - error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); - - ptr_mbx_full->SetPBC(box); - - std::vector egrid = ptr_mbx_full->GetFFTDimensionElectrostatics(0); - std::vector dgrid = ptr_mbx_full->GetFFTDimensionDispersion(0); - - if (print_settings && first_step) { - std::string mbx_settings_ = ptr_mbx_full->GetCurrentSystemConfig(); - if (screen) { - fprintf(screen, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(screen, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], - egrid[2]); - fprintf(screen, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } - if (logfile) { - fprintf(logfile, "\n[MBX] 'Full' Settings\n%s\n", mbx_settings_.c_str()); - fprintf(logfile, "[MBX] FULL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], - egrid[2]); - fprintf(logfile, "[MBX] FULL dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - } - } - - // check if using cg or aspc integrator for MBX dipoles - - if (first_step) { - std::string dip_method = ptr_mbx->GetDipoleMethod(); - - if (dip_method == "aspc") { - mbx_aspc_enabled = true; - - memory->create(aspc_dip_hist, atom->nmax, aspc_per_atom_size, "fixmbx::aspc_dip_hist"); - } else if (!(dip_method == "cg")) { - error->one(FLERR, "[MBX] requested dip_method not supported with LAMMPS"); - } - } - - if (mbx_aspc_enabled) { - error->one(FLERR, - "mbx_init_dipole_history_full() not yet implemented. Why are you using serial MBX?"); - // mbx_init_dipole_history_full(); - } - - mbxt_stop(MBXT_INIT_FULL); -} /* ---------------------------------------------------------------------- Update MBX instance for all molecules @@ -2224,139 +1871,6 @@ void FixMBX::mbx_update_xyz_local() mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); } -/* ---------------------------------------------------------------------- - Update MBX instance for all molecules -------------------------------------------------------------------------- */ - -void FixMBX::mbx_update_xyz_full() -{ - mbxt_start(MBXT_UPDATE_XYZ_FULL); - - // gather coordinates - - const int nlocal = atom->nlocal; - const int natoms = atom->natoms; - tagint *tag = atom->tag; - double **x = atom->x; - double *q = atom->q; - - // update coordinates - - MPI_Gatherv(&(x[0][0]), nlocal * 3, MPI_DOUBLE, &(x_full[0][0]), nlocal_rank3, nlocal_disp3, - MPI_DOUBLE, 0, world); - - // if not master rank, then nothing else to do - - if (comm->me) { - mbxt_stop(MBXT_UPDATE_XYZ_FULL); - return; - } - - // update if box changes - - if (domain->box_change) { - std::vector box; - - if (!domain->nonperiodic) { - box = std::vector(9, 0.0); - - box[0] = domain->xprd; - - box[3] = domain->xy; - box[4] = domain->yprd; - - box[6] = domain->xz; - box[7] = domain->yz; - box[8] = domain->zprd; - - } else if (domain->xperiodic || domain->yperiodic || domain->zperiodic) - error->one(FLERR, "System must be fully periodic or non-periodic with MBX"); - - // get ewald values from MBX and verify they make sense relative to LAMMPS periodicity - double elec_alpha, elec_grid, disp_alpha, disp_grid; - size_t elec_spline, disp_spline; - - ptr_mbx_full->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); - ptr_mbx_full->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); - - if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, - "[MBX] Electrostatic Ewald parameters set (alpha_ewald_elec = " + - std::to_string(elec_alpha) + "), but system is not periodic"); - if ((disp_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) - error->all(FLERR, - "[MBX] Dispersion Ewald parameters set (alpha_ewald_disp = " + - std::to_string(disp_alpha) + "), but system is not periodic"); - if ((elec_alpha == 0.0 || disp_alpha == 0.0) && - (domain->xperiodic || domain->yperiodic || domain->zperiodic)) - error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); - - ptr_mbx_full->SetPBC(box); - } - - // update coordinates - - const double xlo = domain->boxlo[0]; - const double ylo = domain->boxlo[1]; - const double zlo = domain->boxlo[2]; - - std::vector xyz(natoms * 3); - - std::vector xyz_ext(mbx_num_ext * 3); - std::vector chg_ext(mbx_num_ext); - - int indx = 0; - int indx_ext = 0; - for (int i = 0; i < natoms; ++i) { - if (mol_anchor_full[i]) { - const int mtype = mol_type_full[i]; - - bool is_ext = false; - int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - - // test if external charged particle -#ifndef _DEBUG_EFIELD - if (strcmp("dp1", mol_names[mtype]) == 0) { - xyz_ext[indx_ext * 3] = x[i][0] - xlo; - xyz_ext[indx_ext * 3 + 1] = x[i][1] - ylo; - xyz_ext[indx_ext * 3 + 2] = x[i][2] - zlo; - chg_ext[indx_ext] = q[i]; - - indx_ext++; - - } else { -#endif - tagint anchor = tag_full[i]; - - xyz[indx * 3] = x_full[i][0] - xlo; - xyz[indx * 3 + 1] = x_full[i][1] - ylo; - xyz[indx * 3 + 2] = x_full[i][2] - zlo; - - for (int j = 1; j < na; ++j) { - int ii = atom_map_full[anchor + j]; - int jndx = 3 * j; - xyz[indx * 3 + jndx] = x_full[ii][0] - xlo; - xyz[indx * 3 + jndx + 1] = x_full[ii][1] - ylo; - xyz[indx * 3 + jndx + 2] = x_full[ii][2] - zlo; - } - - indx += na; -#ifndef _DEBUG_EFIELD - } -#endif - - } // if(mol_anchor) - - } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx_full->SetRealXyz(xyz); - - if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - ptr_mbx_full->SetExternalChargesAndPositions(chg_ext, xyz_ext); - - mbxt_stop(MBXT_UPDATE_XYZ_FULL); -} /* ---------------------------------------------------------------------- Initialize dipole history for local molecules + plus halo @@ -2541,11 +2055,6 @@ void FixMBX::mbxt_write_summary() mbxt_print_time("DISP_PME", MBXT_DISP_PME, t); mbxt_print_time("BUCK", MBXT_BUCK, t); mbxt_print_time("ELE", MBXT_ELE, t); - - mbxt_print_time("INIT_FULL", MBXT_INIT_FULL, t); - mbxt_print_time("UPDATE_XYZ_FULL", MBXT_UPDATE_XYZ_FULL, t); - mbxt_print_time("ACCUMULATE_F_FULL", MBXT_ACCUMULATE_F_FULL, t); - mbxt_print_time("INIT_LOCAL", MBXT_INIT_LOCAL, t); mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_UPDATE_XYZ_LOCAL, t); mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_ACCUMULATE_F_LOCAL, t); diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index ebe2a656bec..b8e77bf7cb2 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -29,8 +29,6 @@ FixStyle(MBX, FixMBX) enum { MBXT_INIT = 0, MBXT_UPDATE_XYZ, - MBXT_INIT_FULL, - MBXT_UPDATE_XYZ_FULL, MBXT_INIT_LOCAL, MBXT_UPDATE_XYZ_LOCAL, MBXT_E1B, @@ -45,7 +43,6 @@ enum { MBXT_BUCK, MBXT_ELE, MBXT_ACCUMULATE_F, - MBXT_ACCUMULATE_F_FULL, MBXT_ACCUMULATE_F_LOCAL, MBXT_ELE_PERMDIP_REAL, @@ -113,13 +110,11 @@ class FixMBX : public Fix { class PairMBX *pair_mbx; // pointer to MBX pair_style bblock::System *ptr_mbx; // pointer to MBX object - bblock::System *ptr_mbx_full; // pointer to MBX object for full system bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms int me, nprocs; bigint ngroup; - bool mbx_mpi_enabled; bool mbx_aspc_enabled; bool print_dipoles; @@ -148,7 +143,6 @@ class FixMBX : public Fix { int *mol_local; // per-molecule array 1/0 if molecule has at least one local particle int mbx_num_atoms, mbx_num_ext; - int mbx_num_atoms_full, mbx_num_ext_full; int mbx_num_atoms_local, mbx_num_ext_local; int *mbxt_count; @@ -173,26 +167,10 @@ class FixMBX : public Fix { double **mbx_dip; - // rank 0's copy of all atoms in simulation cell - - int *mol_anchor_full; - int *mol_type_full; - double **x_full; - double **f_full; - double **f_local; - tagint *tag_full; - int *atom_map_full; - int *nlocal_rank; - int *nlocal_disp; - int *nlocal_rank3; - int *nlocal_disp3; - void mbx_init(); - void mbx_init_full(); void mbx_init_local(); void mbx_update_xyz(); - void mbx_update_xyz_full(); void mbx_update_xyz_local(); void mbx_fill_system_information_from_atom(); diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index c112f1b7e40..81b42d498da 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -87,12 +87,9 @@ void PairMBX::compute(int eflag, int vflag) // compute energy+gradients in parallel bblock::System *ptr_mbx = fix_MBX->ptr_mbx; // compute terms in parallel - bblock::System *ptr_mbx_full = fix_MBX->ptr_mbx_full; // compute term on rank 0 bblock::System *ptr_mbx_local = fix_MBX->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains - bool mbx_parallel = fix_MBX->mbx_mpi_enabled; - double mbx_e2b_local, mbx_e2b_ghost; double mbx_e3b_local, mbx_e3b_ghost; double mbx_e4b_local, mbx_e4b_ghost; @@ -168,45 +165,25 @@ void PairMBX::compute(int eflag, int vflag) mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; } - if (mbx_parallel) { - - fix_MBX->mbxt_start(MBXT_ELE); - mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); - fix_MBX->mbxt_stop(MBXT_ELE); - accumulate_f_local(true); - } else { + fix_MBX->mbxt_start(MBXT_ELE); + mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); + fix_MBX->mbxt_stop(MBXT_ELE); + accumulate_f_local(true); - // compute energy+gradients in serial on rank 0 for full system - - fix_MBX->mbxt_start(MBXT_ELE); - if (comm->me == 0) mbx_ele = ptr_mbx_full->Electrostatics(true); - fix_MBX->mbxt_stop(MBXT_ELE); - accumulate_f_full(true); - } - if (mbx_parallel) { + fix_MBX->mbxt_start(MBXT_DISP); + mbx_disp_real = ptr_mbx_local->Dispersion( + true, true); // computes real-space with local-local & local-ghost pairs + fix_MBX->mbxt_stop(MBXT_DISP); + accumulate_f_local(false); - fix_MBX->mbxt_start(MBXT_DISP); - mbx_disp_real = ptr_mbx_local->Dispersion( - true, true); // computes real-space with local-local & local-ghost pairs - fix_MBX->mbxt_stop(MBXT_DISP); - accumulate_f_local(false); - - fix_MBX->mbxt_start(MBXT_DISP_PME); - mbx_disp_pme = ptr_mbx_local->DispersionPMElocal( - true, true); // computes PME-space with local-local & local-ghost pairs - fix_MBX->mbxt_stop(MBXT_DISP_PME); - accumulate_f_local(false); + fix_MBX->mbxt_start(MBXT_DISP_PME); + mbx_disp_pme = ptr_mbx_local->DispersionPMElocal( + true, true); // computes PME-space with local-local & local-ghost pairs + fix_MBX->mbxt_stop(MBXT_DISP_PME); + accumulate_f_local(false); - } else { - - fix_MBX->mbxt_start(MBXT_DISP); - if (comm->me == 0) - mbx_disp_real = ptr_mbx_full->Dispersion(true); // compute full dispersion on rank 0 - fix_MBX->mbxt_stop(MBXT_DISP); - accumulate_f_full(false); - } if (fix_MBX->mbx_num_atoms > 0) { @@ -643,109 +620,3 @@ void PairMBX::accumulate_f_local(bool include_ext) fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); } -/* ---------------------------------------------------------------------- - update forces with MBX contribution from full system -------------------------------------------------------------------------- */ - -void PairMBX::accumulate_f_full(bool include_ext) -{ - fix_MBX->mbxt_start(MBXT_ACCUMULATE_F_FULL); - - // master rank retrieves forces - - double **f_full = fix_MBX->f_full; - - if (comm->me == 0) { - bblock::System *ptr_mbx = fix_MBX->ptr_mbx_full; - - const int natoms = atom->natoms; - - const int *const mol_anchor_full = fix_MBX->mol_anchor_full; - const int *const mol_type_full = fix_MBX->mol_type_full; - const tagint *const tag_full = fix_MBX->tag_full; - const int *const atom_map_full = fix_MBX->atom_map_full; - char **mol_names = fix_MBX->mol_names; - - std::vector grads = ptr_mbx->GetRealGrads(); - - std::vector grads_ext; - if (include_ext) - grads_ext = ptr_mbx->GetExternalChargesGradients(); - else - grads_ext = std::vector(fix_MBX->mbx_num_ext_full * 3, 0.0); - - // accumulate forces on local particles - // -- forces on ghost particles ignored/not needed - // -- should use a map created from earlier loop loading particles into mbx - - int indx = 0; - int indx_ext = 0; - - for (int i = 0; i < natoms; ++i) { - if (mol_anchor_full[i]) { - const int mtype = mol_type_full[i]; - - bool is_ext = false; - - // to be replaced with integer comparison - - int na = fix_MBX->get_num_atoms_per_monomer(mol_names[mtype], is_ext); - -#ifndef _DEBUG_EFIELD - if (is_ext) { - f_full[i][0] -= grads_ext[indx_ext++]; - f_full[i][1] -= grads_ext[indx_ext++]; - f_full[i][2] -= grads_ext[indx_ext++]; - } else { -#endif - tagint anchor = tag_full[i]; - - for (int j = 0; j < na; ++j) { - const int ii = atom_map_full[anchor + j]; - f_full[ii][0] = -grads[indx++]; - f_full[ii][1] = -grads[indx++]; - f_full[ii][2] = -grads[indx++]; - } -#ifndef _DEBUG_EFIELD - } -#endif - - } // if(anchor) - } - - // accumulate virial: only global is supported - // MBX: xx, xy, xz, yx, yy, yz, zx, zy, zz - // LAMMPS: xx, yy, zz, xy, xz, yz - - if (vflag_either) { - std::vector mbx_vir = ptr_mbx->GetVirial(); - - mbx_virial[0] += mbx_vir[0]; - mbx_virial[1] += mbx_vir[4]; - mbx_virial[2] += mbx_vir[8]; - mbx_virial[3] += mbx_vir[1]; - mbx_virial[4] += mbx_vir[2]; - mbx_virial[5] += mbx_vir[5]; - } - - } // if(me == 0) - - // scatter forces to other ranks - - const int nlocal = atom->nlocal; - double **f_local = fix_MBX->f_local; - - MPI_Scatterv(&(f_full[0][0]), fix_MBX->nlocal_rank3, fix_MBX->nlocal_disp3, MPI_DOUBLE, - &(f_local[0][0]), nlocal * 3, MPI_DOUBLE, 0, world); - - // all ranks accumulate forces into their local arrays - - double **f = atom->f; - for (int i = 0; i < nlocal; ++i) { - f[i][0] += f_local[i][0]; - f[i][1] += f_local[i][1]; - f[i][2] += f_local[i][2]; - } - - fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F_FULL); -} diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 5755ecc3166..5156b2111de 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -70,7 +70,6 @@ class PairMBX : public Pair { void accumulate_f(bool); void accumulate_f_all(bool); // local + ghost - void accumulate_f_full(bool); void accumulate_f_local(bool); }; From 69d314a8cbfc8373b6589785610533a5868f43cd Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 20 Oct 2025 19:25:02 -0700 Subject: [PATCH 054/113] mbx summary moved behind print/verbose option. mbx summary is empty if using non-MPI. --- src/MBX/fix_MBX.cpp | 30 +++++++----------------------- src/MBX/fix_MBX.h | 2 +- 2 files changed, 8 insertions(+), 24 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index 298407d5062..870d2c38747 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -248,7 +248,7 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) if (input_validation_index + 1 >= narg) error->all(FLERR, ("[MBX] Not enough arguments to read json filename")); input_validation_index += 2; - } else if (strcmp(arg[input_validation_index], "print/settings") == 0) { + } else if (strcmp(arg[input_validation_index], "print/verbose") == 0) { input_validation_index += 1; } else if (strcmp(arg[input_validation_index], "print/dipoles") == 0) { // dipoles are now always printed by default @@ -370,7 +370,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) use_json = 0; json_file = NULL; - print_settings = 0; + print_verbose = 0; print_dipoles = 1; // dipoles are now always printed by default aspc_step_reset = 1000; @@ -380,8 +380,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) use_json = 1; json_file = new char[len]; strcpy(json_file, arg[iarg]); - } else if (strcmp(arg[iarg], "print/settings") == 0) { - if (me == 0) print_settings = 1; + } else if (strcmp(arg[iarg], "print/verbose") == 0) { + print_verbose = 1; } else if (strcmp(arg[iarg], "print/dipoles") == 0) { print_dipoles = 1; // dipoles are now always printed by default } else if (strcmp(arg[iarg], "aspc/reset") == 0) { @@ -604,7 +604,8 @@ FixMBX::~FixMBX() delete ptr_mbx_local; } - mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request + if (print_verbose) + mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request memory->destroy(mbxt_count); memory->destroy(mbxt_time); @@ -1320,23 +1321,6 @@ void FixMBX::mbx_init() std::vector box; ptr_mbx->SetPBC(box); - // std::vector egrid = ptr_mbx->GetFFTDimensionElectrostatics(0); - // std::vector dgrid = ptr_mbx->GetFFTDimensionDispersion(0); - - // if (print_settings && first_step) { - // std::string mbx_settings_ = ptr_mbx->GetCurrentSystemConfig(); - // if (screen) { - // fprintf(screen, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); - // fprintf(screen, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - // fprintf(screen, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - // } - // if (logfile) { - // fprintf(logfile, "\n[MBX] Settings\n%s\n", mbx_settings_.c_str()); - // fprintf(logfile, "[MBX] electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], egrid[2]); - // fprintf(logfile, "[MBX] dispersion FFT grid= %i %i %i\n", dgrid[0], dgrid[1], dgrid[2]); - // } - // } - Pair *pairstyles_coullong = force->pair_match(".*coul/long.*", 0); Pair *pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); Pair *pairstyles_coulexclude = force->pair_match("coul/exclude", 0); @@ -1593,7 +1577,7 @@ void FixMBX::mbx_init_local() std::vector dgrid = ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase - if (print_settings && first_step) { + if (print_verbose && first_step && comm->me == 0) { std::string mbx_settings_ = ptr_mbx_local->GetCurrentSystemConfig(); if (screen) { fprintf(screen, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_MBX.h index b8e77bf7cb2..54c80c6a21f 100644 --- a/src/MBX/fix_MBX.h +++ b/src/MBX/fix_MBX.h @@ -125,7 +125,7 @@ class FixMBX : public Fix { char *json_file; std::string json_settings; - int print_settings; + int print_verbose; int num_mol_types; // # of unique molecule types int num_molecules; // total # of molecules From 6d2bf26185d2b7a9b49ece78f697335d6e0544a5 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 20 Oct 2025 22:46:44 -0700 Subject: [PATCH 055/113] Apply documentation suggestions from code review 1. bold "never" 2. remove "mistake" 3. Readme documentation Co-authored-by: Axel Kohlmeyer --- doc/src/pair_mbx.rst | 4 ++-- src/MBX/README | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 7822f3bae68..71bc9c0efb2 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -137,8 +137,8 @@ For a complete list of available monomers in MBX, please see the models that may also use geometrically dependent charges, such as the Partridge and Schwenke charges used in MB-pol water. - Therefore, one should never use a coulombic pair style in LAMMPS - such as `coul/cut` or `coul/long` when also using MBX. This mistake + Therefore, one should **never** use a coulombic pair style in LAMMPS + such as `coul/cut` or `coul/long` when also using MBX. This would result in double counting of electrostatic interactions. When performing a hybrid simulation using dp1, diff --git a/src/MBX/README b/src/MBX/README index 3ed6ee32666..a8f668fac05 100644 --- a/src/MBX/README +++ b/src/MBX/README @@ -1,4 +1,4 @@ -This package implements the "fix mbx" and "pair_style mbx" commands +This package implements the "pair_style mbx" command for LAMMPS, which are used to perform molecular dynamics simulations using MB-pol and MB-nrg data-driven many-body potential energy functions. From 96ed169e053305cd46cee822def6a55f0c44008b Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:48 -0700 Subject: [PATCH 056/113] Add SHAKE to example --- examples/PACKAGES/mbx/256h2o/in.mbx_h2o | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o index 70d4e23f77b..bcf505ed953 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o @@ -10,10 +10,11 @@ read_data initial.data pair_style mbx 9.0 pair_modify mix arithmetic -bond_style none -angle_style none -dihedral_style none -improper_style none +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD pair_coeff * * 1 h2o 1 2 2 json mbx.json @@ -34,6 +35,7 @@ variable eind equal c_mbx[8] variable eele equal c_mbx[9] variable etot equal c_mbx[10] +#fix RIGID all shake 0.0001 20 0 b 1 a 1 fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 velocity all create 298 428459 rot yes dist gaussian From eb0313d48030522512a8754a5b4244585816c2f1 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:48 -0700 Subject: [PATCH 057/113] pair_mbx global cutoff --- src/MBX/fix_MBX.cpp | 8 +++-- src/MBX/pair_mbx.cpp | 80 ++++---------------------------------------- src/MBX/pair_mbx.h | 2 -- 3 files changed, 12 insertions(+), 78 deletions(-) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_MBX.cpp index 870d2c38747..3f0cd75ddc0 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_MBX.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "fix_MBX.h" + #include "atom.h" #include "citeme.h" #include "comm.h" @@ -29,6 +30,7 @@ #include "respa.h" #include "universe.h" #include "update.h" + #include #include #include @@ -288,7 +290,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // // validate input arguments bool validation_result = validateMBXFixParameters(narg - 3, &arg[3]); - if (validation_result) { fprintf(stderr, "MBX fix input validation successful.\n"); } + // if (validation_result) { fprintf(stderr, "MBX fix input validation successful.\n"); } if (narg < 6) error->all(FLERR, "[MBX] Illegal fix mbx command"); @@ -520,8 +522,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) MPI_Bcast(&json_settings[0], size + 1, MPI_CHAR, 0, world); } - if (screen && universe->iworld == 0 && comm->me == 0) - std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; + // if (screen && universe->iworld == 0 && comm->me == 0) + // std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; memory->create(mbxt_count, MBXT_NUM_TIMERS, "fixmbx:mbxt_count"); memory->create(mbxt_time, MBXT_NUM_TIMERS, "fixmbx:mbxt_time"); diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 81b42d498da..a9a94e9346b 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -16,8 +16,10 @@ ------------------------------------------------------------------------- */ #include "pair_mbx.h" + #include "atom.h" #include "comm.h" +#include "domain.h" #include "error.h" #include "fix.h" #include "force.h" @@ -29,11 +31,10 @@ #include "neighbor.h" #include "respa.h" #include "update.h" + #include #include -#include -#include "domain.h" #define TTMNRG @@ -48,7 +49,7 @@ using namespace MathConst; PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) { - respa_enable = 1; + single_enable = 0; restartinfo = 0; no_virial_fdotr_compute = 1; one_coeff = 1; @@ -70,8 +71,6 @@ PairMBX::~PairMBX() if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); - - memory->destroy(cut); } delete[] pvector; @@ -260,12 +259,7 @@ void PairMBX::allocate() int n = atom->ntypes; memory->create(setflag, n + 1, n + 1, "pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); - - memory->create(cut, n + 1, n + 1, "pair:cut"); } /* ---------------------------------------------------------------------- @@ -282,14 +276,6 @@ void PairMBX::settings(int narg, char **arg) cut_global = utils::numeric(FLERR, arg[0], false, lmp); - // reset cutoffs that have been explicitly set - - if (allocated) { - int i, j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) - if (setflag[i][j]) cut[i][j] = cut_global; - } } /* ---------------------------------------------------------------------- @@ -301,24 +287,10 @@ void PairMBX::coeff(int narg, char **arg) if (narg < 2) error->all(FLERR, "Incorrect num args for pair coefficients"); if (!allocated) allocate(); - int ilo, ihi, jlo, jhi; - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - - double cut_one = cut_global; - // if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - cut[i][j] = cut_one; - setflag[i][j] = 1; - count++; - } + for (int ntype = 1; ntype <= atom->ntypes; ntype++) { + setflag[ntype][ntype] = 1; } - if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); - std::string fix_args = ""; for (int i = 2; i < narg; ++i) { fix_args += std::string(arg[i]) + " "; } @@ -327,51 +299,13 @@ void PairMBX::coeff(int narg, char **arg) fix_MBX = dynamic_cast(modify->add_fix(fix_args)); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairMBX::init_style() -{ - // request regular or rRESPA neighbor list - - int irequest; - int respa = 0; - - if (update->whichflag == 1 && strstr(update->integrate_style, "respa")) { - if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; - if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; - } - - // currently request neighbor list, but we don't use it for anything... - - irequest = neighbor->request(this, instance_me); - - // find id of MBX fix; ensure only one is found - - // fix_MBX = NULL; - // int ifix = -1; - // for (int i = 0; i < modify->nfix; ++i) - // if (strcmp(modify->fix[i]->style, "mbx") == 0) { - // if (ifix == -1) - // ifix = i; - // else - // error->all(FLERR, "Only one MBX fix instance allowed to be active"); - // } - // if (ifix < 0) error->all(FLERR, "Fix MBX not found"); - - // fix_MBX = (FixMBX *) modify->fix[ifix]; -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairMBX::init_one(int i, int j) { - if (setflag[i][j] == 0) cut[i][j] = mix_distance(cut[i][i], cut[j][j]); - - return cut[i][j]; + return cut_global; } diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 5156b2111de..75fd467492c 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -42,12 +42,10 @@ class PairMBX : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); double init_one(int, int); protected: double cut_global; - double **cut; int me; From d5d5298b284c5bf60f54c2464113487fbf6b173d Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:48 -0700 Subject: [PATCH 058/113] Update MBX examples --- examples/PACKAGES/mbx/256h2o/in.mbx_h2o | 19 +- examples/PACKAGES/mbx/256h2o/initial.data | 624 +++++++++--------- .../PACKAGES/mbx/256h2o_dipole/in.mbx_h2o | 29 +- .../PACKAGES/mbx/256h2o_dipole/initial.data | 624 +++++++++--------- 4 files changed, 646 insertions(+), 650 deletions(-) diff --git a/examples/PACKAGES/mbx/256h2o/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o index bcf505ed953..2c0754543e0 100644 --- a/examples/PACKAGES/mbx/256h2o/in.mbx_h2o +++ b/examples/PACKAGES/mbx/256h2o/in.mbx_h2o @@ -4,11 +4,9 @@ units real atom_style full boundary p p p -read_data initial.data -#read_restart restart.old +read_data initial.data pair_style mbx 9.0 -pair_modify mix arithmetic # Define bonds and angles to use if using SHAKE constraints bond_style zero @@ -46,15 +44,14 @@ thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol thermo 1 thermo_modify flush yes -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" -restart 10 restart.1 restart.2 +# restart 10 restart.1 restart.2 -run 100 upto +run 100 -write_data final.data nocoeff -write_restart restart.new +# write_data final.data +# write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o/initial.data b/examples/PACKAGES/mbx/256h2o/initial.data index 9ff98887cc7..dcb55bfa2e9 100644 --- a/examples/PACKAGES/mbx/256h2o/initial.data +++ b/examples/PACKAGES/mbx/256h2o/initial.data @@ -18,33 +18,33 @@ Masses Atoms # full -1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 1 0 0 -2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 1 0 0 -3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 1 0 0 -4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 1 0 1 -5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 1 0 1 -6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 1 0 1 -7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 1 -8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 1 -9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 1 -10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 1 0 -11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 1 0 -12 4 2 0.5564 15.834959646499327 1.9438308864285097 3.448562963546067 0 1 0 -13 5 1 -1.1128 17.325518320756224 3.1606639795692857 0.08129036843447073 0 1 1 -14 5 2 0.5564 17.36179397407105 4.1157297566878 0.09421953778870636 0 0 1 -15 5 2 0.5564 17.614844884297572 2.9808360091339545 0.9963625862748109 0 1 1 +1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 0 0 0 +2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 0 0 0 +3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 0 0 0 +4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 0 0 0 +5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 0 0 0 +6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 0 0 0 +7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 0 +8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 0 +9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 0 +10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 0 0 +11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 0 0 +12 4 2 0.5564 15.834959646499327 1.9438308864285097 3.448562963546067 0 0 0 +13 5 1 -1.1128 17.325518320756224 3.1606639795692857 0.08129036843447073 0 0 0 +14 5 2 0.5564 17.36179397407105 4.1157297566878 0.09421953778870636 0 0 0 +15 5 2 0.5564 17.614844884297572 2.9808360091339545 0.9963625862748109 0 0 0 16 6 1 -1.1128 3.8328670810789793 6.868546562799202 3.571034673265516 0 0 0 17 6 2 0.5564 3.877353329871918 6.249294751390314 4.316906656040641 0 0 0 -18 6 2 0.5564 3.757413854871904 6.45300878862338 2.6730961297581834 0 0 1 +18 6 2 0.5564 3.757413854871904 6.45300878862338 2.6730961297581834 0 0 0 19 7 1 -1.1128 10.642974881728387 11.003618407599596 5.799884834950075 0 0 0 20 7 2 0.5564 11.538788108539968 10.606820017576833 5.788274265019343 0 0 0 21 7 2 0.5564 10.021816377499416 10.268889336734984 5.74279745910355 0 0 0 22 8 1 -1.1128 8.394837178400177 9.2340359539736 5.289562986398152 0 0 0 23 8 2 0.5564 7.516611464806527 9.126892405843103 4.989735929933016 0 0 0 24 8 2 0.5564 8.579882485325838 8.40162289589208 5.790461343296388 0 0 0 -25 9 1 -1.1128 13.683435631173596 5.80471712486567 1.5904685613688943 0 0 1 -26 9 2 0.5564 13.172825412905967 5.539365211732906 2.329415269394078 0 0 1 -27 9 2 0.5564 13.125455854519897 5.633680144797299 0.800093207432021 0 0 1 +25 9 1 -1.1128 13.683435631173596 5.80471712486567 1.5904685613688943 0 0 0 +26 9 2 0.5564 13.172825412905967 5.539365211732906 2.329415269394078 0 0 0 +27 9 2 0.5564 13.125455854519897 5.633680144797299 0.800093207432021 0 0 0 28 10 1 -1.1128 15.664708761586137 8.79547425864031 5.596492545372449 0 0 0 29 10 2 0.5564 16.03160029757333 7.986159298546198 5.192502266716088 0 0 0 30 10 2 0.5564 15.220987362165902 9.353687476287927 4.937938830502438 0 0 0 @@ -54,45 +54,45 @@ Atoms # full 34 12 1 -1.1128 17.599851768716466 10.038211422369741 19.23977048096882 0 0 0 35 12 2 0.5564 16.680021737030348 9.919556226223897 18.921253682130345 0 0 0 36 12 2 0.5564 17.391829957821844 10.708659654363416 0.22604091806610271 0 0 1 -37 13 1 -1.1128 16.048283493181213 7.294958541559818 2.0205630721615715 0 0 1 -38 13 2 0.5564 15.972106603324143 8.29856598595341 1.9628354698977497 0 0 1 -39 13 2 0.5564 15.138509401138089 6.892165302006107 1.938764879587396 0 0 1 -40 14 1 -1.1128 9.883517591623898 8.67532417806012 1.2344927739819365 0 0 1 -41 14 2 0.5564 9.92675127484339 9.050654976868273 0.3463202838984753 0 0 1 -42 14 2 0.5564 9.003643365826692 8.809863328549648 1.5862843188790114 0 0 1 -43 15 1 -1.1128 12.702455910228545 9.054660528457843 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5.142028330902644 0 0 0 206 69 2 0.5564 14.690871741966548 6.099512476641323 4.870267256602509 0 0 0 207 69 2 0.5564 13.854155595369244 6.184856820791056 6.089393413836227 0 0 0 208 70 1 -1.1128 18.5889031091945 3.746435299181376 7.398822968353722 0 0 0 -209 70 2 0.5564 17.94604252155276 3.0461171559918863 7.640366462387794 0 1 0 +209 70 2 0.5564 17.94604252155276 3.0461171559918863 7.640366462387794 0 0 0 210 70 2 0.5564 18.085427815222634 4.615253099538361 7.312443246846355 0 0 0 211 71 1 -1.1128 8.535785893799957 5.210652432188297 8.624014156011967 0 0 0 212 71 2 0.5564 8.113608234878875 5.42522880674881 7.776377737799791 0 0 0 @@ -258,9 +258,9 @@ Atoms # full 238 80 1 -1.1128 15.461885630013391 12.836652601572366 8.961095357937246 0 0 0 239 80 2 0.5564 14.767585456382818 12.153884938067602 8.770475488920162 0 0 0 240 80 2 0.5564 15.966739247292681 12.8983289548096 8.149832928337688 0 0 0 -241 81 1 -1.1128 0.16456855748873442 11.722493928645948 5.121829584118868 1 0 0 -242 81 2 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12.27601207750971 0 0 0 +304 102 1 -1.1128 1.1313088927979253 2.541144932590035 8.590894195986362 0 0 0 +305 102 2 0.5564 0.9104406011138929 2.1080749443965527 9.385009316203751 0 0 0 +306 102 2 0.5564 0.30823990324757067 2.9537835180471794 8.304167230750586 0 0 0 307 103 1 -1.1128 8.98245521296968 8.015527146101428 9.518195607832064 0 0 0 308 103 2 0.5564 8.085213447098974 8.39140237199527 9.541245405003199 0 0 0 309 103 2 0.5564 9.410459242949786 8.469480742009695 10.2200812627401 0 0 0 @@ -342,11 +342,11 @@ Atoms # full 322 108 1 -1.1128 13.448074490154413 6.610042288953517 12.127832103859825 0 0 0 323 108 2 0.5564 14.245503071570885 6.072926586577746 12.192852158159056 0 0 0 324 108 2 0.5564 13.717974253589803 7.427118148599465 11.659814823634038 0 0 0 -325 109 1 -1.1128 17.897796022162613 1.9015232166041638 11.764515324114527 0 1 0 -326 109 2 0.5564 18.741379690869476 2.464958800162277 11.831165913591214 0 1 0 -327 109 2 0.5564 17.502916520423945 2.3608721932437278 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2.1055508130166314 0 0 1 -693 231 2 0.5564 6.786112978126737 7.882690426041668 1.190278034490158 0 0 1 +684 228 2 0.5564 10.516880916968068 7.347263343011131 2.436796611886776 0 0 0 +685 229 1 -1.1128 1.1525791515796024 7.116535938542763 15.881259595476518 0 0 0 +686 229 2 0.5564 0.27422769942590663 7.0219868416811355 16.341143943585177 0 0 0 +687 229 2 0.5564 1.5675777448538177 7.96940574766426 16.227129370112706 0 0 0 +688 230 1 -1.1128 3.888717603825602 6.00427081513377 0.8684208792123532 0 0 0 +689 230 2 0.5564 4.619281118136552 5.7024425620466594 0.3984970020712394 0 0 0 +690 230 2 0.5564 3.115710292056605 5.454502404681289 0.5985052711182279 0 0 0 +691 231 1 -1.1128 7.108829962689992 8.348248583166004 2.0311208239620124 0 0 0 +692 231 2 0.5564 6.400448868153526 8.956986541507382 2.1055508130166314 0 0 0 +693 231 2 0.5564 6.786112978126737 7.882690426041668 1.190278034490158 0 0 0 694 232 1 -1.1128 14.003376943569284 8.996031164592562 18.484075809857405 0 0 0 695 232 2 0.5564 13.515073848950227 9.12649458728664 19.314386937065944 0 0 0 696 232 2 0.5564 13.463336603167498 8.29177824236118 18.115132175236514 0 0 0 -697 233 1 -1.1128 1.837833418106457 8.355683133380131 2.7287102641501466 1 0 1 -698 233 2 0.5564 2.0317857437318616 8.534202882935933 1.7661112306989333 1 0 1 -699 233 2 0.5564 2.775148758885735 8.083192887335269 3.098184476891219 1 0 1 +697 233 1 -1.1128 1.837833418106457 8.355683133380131 2.7287102641501466 0 0 0 +698 233 2 0.5564 2.0317857437318616 8.534202882935933 1.7661112306989333 0 0 0 +699 233 2 0.5564 2.775148758885735 8.083192887335269 3.098184476891219 0 0 0 700 234 1 -1.1128 5.121365076158871 7.580604261903593 14.387634450904544 0 0 0 701 234 2 0.5564 4.997502443900942 8.572571079969903 14.558665510388417 0 0 0 702 234 2 0.5564 4.217078599760256 7.259871011986937 14.253643391635206 0 0 0 -703 235 1 -1.1128 9.629228133286091 12.169209960927855 2.9963113464511966 0 0 1 -704 235 2 0.5564 9.004350187550349 12.719788737360856 3.5232713111251934 0 0 1 +703 235 1 -1.1128 9.629228133286091 12.169209960927855 2.9963113464511966 0 0 0 +704 235 2 0.5564 9.004350187550349 12.719788737360856 3.5232713111251934 0 0 0 705 235 2 0.5564 9.906036702814244 11.513961769728338 3.7118933412806108 0 0 0 706 236 1 -1.1128 12.340183914670973 8.771718845111907 5.172296299005157 0 0 0 707 236 2 0.5564 12.835790691102497 7.936997615063262 5.292932718218168 0 0 0 708 236 2 0.5564 12.290862829000034 8.88179986778924 4.203833587399355 0 0 0 -709 237 1 -1.1128 2.347539819795701 9.899700902202076 5.301455365098237 1 0 0 -710 237 2 0.5564 2.266684021566691 9.467214819568387 4.424496453070721 1 0 0 -711 237 2 0.5564 1.7114022335273549 10.61765501839659 5.222929242798879 1 0 0 +709 237 1 -1.1128 2.347539819795701 9.899700902202076 5.301455365098237 0 0 0 +710 237 2 0.5564 2.266684021566691 9.467214819568387 4.424496453070721 0 0 0 +711 237 2 0.5564 1.7114022335273549 10.61765501839659 5.222929242798879 0 0 0 712 238 1 -1.1128 4.069329168403189 12.046745636105712 4.351881214030019 0 0 0 713 238 2 0.5564 3.4336310789673576 11.53413937720976 4.938362167470716 0 0 0 714 238 2 0.5564 3.6086274654021953 12.631451470763986 3.7726808455894476 0 0 0 @@ -738,20 +738,20 @@ Atoms # full 718 240 1 -1.1128 9.525907024183127 12.7937565209013 15.635640086868197 0 0 0 719 240 2 0.5564 10.040613323433599 12.655690073575022 16.478739128453235 0 0 0 720 240 2 0.5564 8.845387604858583 13.450499103508651 15.97053704361297 0 0 0 -721 241 1 -1.1128 1.386666937609483 8.982106510889876 0.0840341543890037 1 0 1 -722 241 2 0.5564 0.7892309185256005 9.66917901837524 0.35354973972284004 1 0 1 -723 241 2 0.5564 0.9165018886026592 8.28457790695317 19.26498994379849 1 0 0 +721 241 1 -1.1128 1.386666937609483 8.982106510889876 0.0840341543890037 0 0 0 +722 241 2 0.5564 0.7892309185256005 9.66917901837524 0.35354973972284004 0 0 0 +723 241 2 0.5564 0.9165018886026592 8.28457790695317 19.26498994379849 0 0 -1 724 242 1 -1.1128 3.5431712467172027 13.737419504643496 15.562277981865828 0 0 0 725 242 2 0.5564 3.436503749930859 13.044001725560731 16.266950438354296 0 0 0 726 242 2 0.5564 3.0989493523057043 13.325967677174653 14.778786749687367 0 0 0 727 243 1 -1.1128 13.775676151310952 14.877282926169855 3.82212885218438 0 0 0 728 243 2 0.5564 14.378242992508296 15.103731267479716 4.536979335189999 0 0 0 729 243 2 0.5564 12.950231039413936 14.78685422090072 4.2735518069902305 0 0 0 -730 244 1 -1.1128 1.8833888471613909 12.442250667344421 13.734248938544175 1 0 0 -731 244 2 0.5564 2.098305638338795 11.820951464111895 13.07438098421377 1 0 0 -732 244 2 0.5564 0.9511037118439911 12.175660863405914 13.84921870255434 1 0 0 +730 244 1 -1.1128 1.8833888471613909 12.442250667344421 13.734248938544175 0 0 0 +731 244 2 0.5564 2.098305638338795 11.820951464111895 13.07438098421377 0 0 0 +732 244 2 0.5564 0.9511037118439911 12.175660863405914 13.84921870255434 0 0 0 733 245 1 -1.1128 3.2556820994088413 11.951650482518954 17.833417180372827 0 0 0 -734 245 2 0.5564 2.8866113071547406 12.281492962229445 18.67846511121605 1 0 0 +734 245 2 0.5564 2.8866113071547406 12.281492962229445 18.67846511121605 0 0 0 735 245 2 0.5564 4.00666639360236 11.453881459123116 18.12981701480297 0 0 0 736 246 1 -1.1128 7.331987636822871 13.449658999481525 17.72108471931378 0 0 0 737 246 2 0.5564 7.496286691764736 12.594112295772666 18.16733969052402 0 0 0 @@ -759,33 +759,33 @@ Atoms # full 739 247 1 -1.1128 4.553998288457148 15.310675132522775 18.96904036915582 0 0 0 740 247 2 0.5564 4.470428831012874 14.368814479807021 18.75586542564204 0 0 0 741 247 2 0.5564 3.650773441350391 15.616624182018217 19.202433183182137 0 0 0 -742 248 1 -1.1128 15.467551522244317 16.06572732681059 0.3822893965390667 0 0 1 -743 248 2 0.5564 14.752325476778353 16.439910754933962 0.9127492358591842 0 0 1 -744 248 2 0.5564 16.157874026932404 15.961830857184834 1.0269568283908175 0 0 1 -745 249 1 -1.1128 0.3320374023481959 16.39686987413805 1.9539540490526515 1 0 1 -746 249 2 0.5564 19.263798921294494 16.988575712283797 2.0816153405544893 0 0 1 -747 249 2 0.5564 0.7420957266625894 16.21156836778122 2.821323521723382 1 0 1 -748 250 1 -1.1128 4.683141785456538 19.037652567316282 1.7411632747482264 0 0 1 -749 250 2 0.5564 5.256377701122217 18.284304929409075 1.5201344147042943 0 0 1 -750 250 2 0.5564 4.153048155462713 19.138900685035008 0.96174976929334 0 0 1 -751 251 1 -1.1128 9.984552923923117 14.387792720312897 0.9500667503044251 0 0 1 -752 251 2 0.5564 10.235116764671526 14.08696582560098 1.8298113979831523 0 0 1 -753 251 2 0.5564 10.117595259846292 15.364081045578919 1.019765833266034 0 0 1 +742 248 1 -1.1128 15.467551522244317 16.06572732681059 0.3822893965390667 0 0 0 +743 248 2 0.5564 14.752325476778353 16.439910754933962 0.9127492358591842 0 0 0 +744 248 2 0.5564 16.157874026932404 15.961830857184834 1.0269568283908175 0 0 0 +745 249 1 -1.1128 0.3320374023481959 16.39686987413805 1.9539540490526515 0 0 0 +746 249 2 0.5564 19.263798921294494 16.988575712283797 2.0816153405544893 -1 0 0 +747 249 2 0.5564 0.7420957266625894 16.21156836778122 2.821323521723382 0 0 0 +748 250 1 -1.1128 4.683141785456538 19.037652567316282 1.7411632747482264 0 0 0 +749 250 2 0.5564 5.256377701122217 18.284304929409075 1.5201344147042943 0 0 0 +750 250 2 0.5564 4.153048155462713 19.138900685035008 0.96174976929334 0 0 0 +751 251 1 -1.1128 9.984552923923117 14.387792720312897 0.9500667503044251 0 0 0 +752 251 2 0.5564 10.235116764671526 14.08696582560098 1.8298113979831523 0 0 0 +753 251 2 0.5564 10.117595259846292 15.364081045578919 1.019765833266034 0 0 0 754 252 1 -1.1128 12.810736314469768 16.86108650920081 18.448238049100716 0 0 0 755 252 2 0.5564 12.901251769332452 17.350646843535905 17.6303777865903 0 0 0 756 252 2 0.5564 13.748162507668068 16.7097882448973 18.647728976773777 0 0 0 -757 253 1 -1.1128 1.941012676750552 1.9749627073497575 0.8207236416865697 1 1 1 -758 253 2 0.5564 1.9841659903518627 1.2072001527475946 0.1911060741594149 1 1 1 -759 253 2 0.5564 2.8681532332187545 1.975120940556317 1.1392482374535524 1 1 1 -760 254 1 -1.1128 7.858549864586262 3.214623528958745 3.290392924010909 0 1 0 -761 254 2 0.5564 7.924768962809239 2.614397697684501 2.542747297201976 0 1 1 +757 253 1 -1.1128 1.941012676750552 1.9749627073497575 0.8207236416865697 0 0 0 +758 253 2 0.5564 1.9841659903518627 1.2072001527475946 0.1911060741594149 0 0 0 +759 253 2 0.5564 2.8681532332187545 1.975120940556317 1.1392482374535524 0 0 0 +760 254 1 -1.1128 7.858549864586262 3.214623528958745 3.290392924010909 0 0 0 +761 254 2 0.5564 7.924768962809239 2.614397697684501 2.542747297201976 0 0 0 762 254 2 0.5564 7.933884705901655 4.056360182639189 2.903068193238265 0 0 0 -763 255 1 -1.1128 9.167715891087793 18.679372438658984 2.2179364247261453 0 0 1 -764 255 2 0.5564 9.643753377787343 19.263475459976306 2.780810926366849 0 0 1 -765 255 2 0.5564 9.812007808850526 18.221265791529063 1.7143263144238214 0 0 1 -766 256 1 -1.1128 9.965049576220006 3.164603266073194 19.498474237075936 0 1 0 -767 256 2 0.5564 9.360114451590245 2.603698168418739 0.3568763197703588 0 1 1 -768 256 2 0.5564 9.528774409788372 3.0037377456451324 18.601788735047705 0 1 0 +763 255 1 -1.1128 9.167715891087793 18.679372438658984 2.2179364247261453 0 0 0 +764 255 2 0.5564 9.643753377787343 19.263475459976306 2.780810926366849 0 0 0 +765 255 2 0.5564 9.812007808850526 18.221265791529063 1.7143263144238214 0 0 0 +766 256 1 -1.1128 9.965049576220006 3.164603266073194 19.498474237075936 0 0 0 +767 256 2 0.5564 9.360114451590245 2.603698168418739 0.3568763197703588 0 0 1 +768 256 2 0.5564 9.528774409788372 3.0037377456451324 18.601788735047705 0 0 0 Velocities diff --git a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o index 173814bc0f6..cd933684d72 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o +++ b/examples/PACKAGES/mbx/256h2o_dipole/in.mbx_h2o @@ -4,16 +4,15 @@ units real atom_style full boundary p p p -read_data initial.data -#read_restart restart.old +read_data initial.data pair_style mbx 9.0 -pair_modify mix arithmetic -bond_style none -angle_style none -dihedral_style none -improper_style none +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD pair_coeff * * 1 h2o 1 2 2 json mbx.json @@ -34,6 +33,7 @@ variable eind equal c_mbx[8] variable eele equal c_mbx[9] variable etot equal c_mbx[10] +#fix RIGID all shake 0.0001 20 0 b 1 a 1 fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 velocity all create 298 428459 rot yes dist gaussian @@ -61,15 +61,14 @@ variable dipz_ind atom f__FIX_MBX_INTERNAL[6]/0.2081943 dump 3 all custom 8 dump.dipoles id mol type q x y z v_dipx_perm v_dipy_perm v_dipz_perm v_dipnorm_perm v_dipx_ind v_dipy_ind v_dipz_ind v_dipnorm_ind dump_modify 3 sort id -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" -restart 10 restart.1 restart.2 +# restart 10 restart.1 restart.2 -run 100 upto +run 100 -write_data final.data nocoeff -write_restart restart.new +# write_data final.data +# write_restart restart.new diff --git a/examples/PACKAGES/mbx/256h2o_dipole/initial.data b/examples/PACKAGES/mbx/256h2o_dipole/initial.data index 9ff98887cc7..dcb55bfa2e9 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/initial.data +++ b/examples/PACKAGES/mbx/256h2o_dipole/initial.data @@ -18,33 +18,33 @@ Masses Atoms # full -1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 1 0 0 -2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 1 0 0 -3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 1 0 0 -4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 1 0 1 -5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 1 0 1 -6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 1 0 1 -7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 1 -8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 1 -9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 1 -10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 1 0 -11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 1 0 -12 4 2 0.5564 15.834959646499327 1.9438308864285097 3.448562963546067 0 1 0 -13 5 1 -1.1128 17.325518320756224 3.1606639795692857 0.08129036843447073 0 1 1 -14 5 2 0.5564 17.36179397407105 4.1157297566878 0.09421953778870636 0 0 1 -15 5 2 0.5564 17.614844884297572 2.9808360091339545 0.9963625862748109 0 1 1 +1 1 1 -1.1128 2.6696248870790638 5.260932495840358 17.60809921420046 0 0 0 +2 1 2 0.5564 2.2427255320728574 5.934093787418942 17.063711679904596 0 0 0 +3 1 2 0.5564 2.159991697924501 5.3027213316423625 18.45965714856477 0 0 0 +4 2 1 -1.1128 1.389571720018154 4.897222580064953 0.1909144892826206 0 0 0 +5 2 2 0.5564 1.008023450378975 5.190782049871591 1.016108977687535 0 0 0 +6 2 2 0.5564 1.479399014421124 3.9438465336017954 0.32527591971768005 0 0 0 +7 3 1 -1.1128 8.8457943246556 5.310840562924772 0.8842110790859935 0 0 0 +8 3 2 0.5564 9.515727095293595 5.779985090038478 1.3701108097537686 0 0 0 +9 3 2 0.5564 9.486575337444252 4.70104097795048 0.45119169463407166 0 0 0 +10 4 1 -1.1128 15.041815452442309 1.5411227304596038 3.8080365668081524 0 0 0 +11 4 2 0.5564 14.367575662160878 1.8759746612135642 3.1883172534896485 0 0 0 +12 4 2 0.5564 15.834959646499327 1.9438308864285097 3.448562963546067 0 0 0 +13 5 1 -1.1128 17.325518320756224 3.1606639795692857 0.08129036843447073 0 0 0 +14 5 2 0.5564 17.36179397407105 4.1157297566878 0.09421953778870636 0 0 0 +15 5 2 0.5564 17.614844884297572 2.9808360091339545 0.9963625862748109 0 0 0 16 6 1 -1.1128 3.8328670810789793 6.868546562799202 3.571034673265516 0 0 0 17 6 2 0.5564 3.877353329871918 6.249294751390314 4.316906656040641 0 0 0 -18 6 2 0.5564 3.757413854871904 6.45300878862338 2.6730961297581834 0 0 1 +18 6 2 0.5564 3.757413854871904 6.45300878862338 2.6730961297581834 0 0 0 19 7 1 -1.1128 10.642974881728387 11.003618407599596 5.799884834950075 0 0 0 20 7 2 0.5564 11.538788108539968 10.606820017576833 5.788274265019343 0 0 0 21 7 2 0.5564 10.021816377499416 10.268889336734984 5.74279745910355 0 0 0 22 8 1 -1.1128 8.394837178400177 9.2340359539736 5.289562986398152 0 0 0 23 8 2 0.5564 7.516611464806527 9.126892405843103 4.989735929933016 0 0 0 24 8 2 0.5564 8.579882485325838 8.40162289589208 5.790461343296388 0 0 0 -25 9 1 -1.1128 13.683435631173596 5.80471712486567 1.5904685613688943 0 0 1 -26 9 2 0.5564 13.172825412905967 5.539365211732906 2.329415269394078 0 0 1 -27 9 2 0.5564 13.125455854519897 5.633680144797299 0.800093207432021 0 0 1 +25 9 1 -1.1128 13.683435631173596 5.80471712486567 1.5904685613688943 0 0 0 +26 9 2 0.5564 13.172825412905967 5.539365211732906 2.329415269394078 0 0 0 +27 9 2 0.5564 13.125455854519897 5.633680144797299 0.800093207432021 0 0 0 28 10 1 -1.1128 15.664708761586137 8.79547425864031 5.596492545372449 0 0 0 29 10 2 0.5564 16.03160029757333 7.986159298546198 5.192502266716088 0 0 0 30 10 2 0.5564 15.220987362165902 9.353687476287927 4.937938830502438 0 0 0 @@ -54,45 +54,45 @@ Atoms # full 34 12 1 -1.1128 17.599851768716466 10.038211422369741 19.23977048096882 0 0 0 35 12 2 0.5564 16.680021737030348 9.919556226223897 18.921253682130345 0 0 0 36 12 2 0.5564 17.391829957821844 10.708659654363416 0.22604091806610271 0 0 1 -37 13 1 -1.1128 16.048283493181213 7.294958541559818 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0 0 0 399 133 2 0.5564 16.371195537796638 3.90067551544899 17.64243606386225 0 0 0 -400 134 1 -1.1128 5.043998785151294 2.5001469373303395 10.360610441891005 0 1 0 -401 134 2 0.5564 4.945997584792168 1.6128051802208545 9.954202697539502 0 1 0 -402 134 2 0.5564 4.150979425085022 2.8706201898763024 10.438965996136954 0 1 0 +400 134 1 -1.1128 5.043998785151294 2.5001469373303395 10.360610441891005 0 0 0 +401 134 2 0.5564 4.945997584792168 1.6128051802208545 9.954202697539502 0 0 0 +402 134 2 0.5564 4.150979425085022 2.8706201898763024 10.438965996136954 0 0 0 403 135 1 -1.1128 13.26808007823159 4.377343108179965 10.258614037393489 0 0 0 404 135 2 0.5564 12.992096964007454 4.933848616197099 11.009436970293157 0 0 0 405 135 2 0.5564 12.757709850578914 4.631055139071452 9.465188459797272 0 0 0 @@ -429,9 +429,9 @@ Atoms # full 409 137 1 -1.1128 18.1943830040773 6.017570154568466 13.265990950142802 0 0 0 410 137 2 0.5564 18.502174051233922 6.559558823226503 14.001465404274084 0 0 0 411 137 2 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8.083192887335269 3.098184476891219 0 0 0 700 234 1 -1.1128 5.121365076158871 7.580604261903593 14.387634450904544 0 0 0 701 234 2 0.5564 4.997502443900942 8.572571079969903 14.558665510388417 0 0 0 702 234 2 0.5564 4.217078599760256 7.259871011986937 14.253643391635206 0 0 0 -703 235 1 -1.1128 9.629228133286091 12.169209960927855 2.9963113464511966 0 0 1 -704 235 2 0.5564 9.004350187550349 12.719788737360856 3.5232713111251934 0 0 1 +703 235 1 -1.1128 9.629228133286091 12.169209960927855 2.9963113464511966 0 0 0 +704 235 2 0.5564 9.004350187550349 12.719788737360856 3.5232713111251934 0 0 0 705 235 2 0.5564 9.906036702814244 11.513961769728338 3.7118933412806108 0 0 0 706 236 1 -1.1128 12.340183914670973 8.771718845111907 5.172296299005157 0 0 0 707 236 2 0.5564 12.835790691102497 7.936997615063262 5.292932718218168 0 0 0 708 236 2 0.5564 12.290862829000034 8.88179986778924 4.203833587399355 0 0 0 -709 237 1 -1.1128 2.347539819795701 9.899700902202076 5.301455365098237 1 0 0 -710 237 2 0.5564 2.266684021566691 9.467214819568387 4.424496453070721 1 0 0 -711 237 2 0.5564 1.7114022335273549 10.61765501839659 5.222929242798879 1 0 0 +709 237 1 -1.1128 2.347539819795701 9.899700902202076 5.301455365098237 0 0 0 +710 237 2 0.5564 2.266684021566691 9.467214819568387 4.424496453070721 0 0 0 +711 237 2 0.5564 1.7114022335273549 10.61765501839659 5.222929242798879 0 0 0 712 238 1 -1.1128 4.069329168403189 12.046745636105712 4.351881214030019 0 0 0 713 238 2 0.5564 3.4336310789673576 11.53413937720976 4.938362167470716 0 0 0 714 238 2 0.5564 3.6086274654021953 12.631451470763986 3.7726808455894476 0 0 0 @@ -738,20 +738,20 @@ Atoms # full 718 240 1 -1.1128 9.525907024183127 12.7937565209013 15.635640086868197 0 0 0 719 240 2 0.5564 10.040613323433599 12.655690073575022 16.478739128453235 0 0 0 720 240 2 0.5564 8.845387604858583 13.450499103508651 15.97053704361297 0 0 0 -721 241 1 -1.1128 1.386666937609483 8.982106510889876 0.0840341543890037 1 0 1 -722 241 2 0.5564 0.7892309185256005 9.66917901837524 0.35354973972284004 1 0 1 -723 241 2 0.5564 0.9165018886026592 8.28457790695317 19.26498994379849 1 0 0 +721 241 1 -1.1128 1.386666937609483 8.982106510889876 0.0840341543890037 0 0 0 +722 241 2 0.5564 0.7892309185256005 9.66917901837524 0.35354973972284004 0 0 0 +723 241 2 0.5564 0.9165018886026592 8.28457790695317 19.26498994379849 0 0 -1 724 242 1 -1.1128 3.5431712467172027 13.737419504643496 15.562277981865828 0 0 0 725 242 2 0.5564 3.436503749930859 13.044001725560731 16.266950438354296 0 0 0 726 242 2 0.5564 3.0989493523057043 13.325967677174653 14.778786749687367 0 0 0 727 243 1 -1.1128 13.775676151310952 14.877282926169855 3.82212885218438 0 0 0 728 243 2 0.5564 14.378242992508296 15.103731267479716 4.536979335189999 0 0 0 729 243 2 0.5564 12.950231039413936 14.78685422090072 4.2735518069902305 0 0 0 -730 244 1 -1.1128 1.8833888471613909 12.442250667344421 13.734248938544175 1 0 0 -731 244 2 0.5564 2.098305638338795 11.820951464111895 13.07438098421377 1 0 0 -732 244 2 0.5564 0.9511037118439911 12.175660863405914 13.84921870255434 1 0 0 +730 244 1 -1.1128 1.8833888471613909 12.442250667344421 13.734248938544175 0 0 0 +731 244 2 0.5564 2.098305638338795 11.820951464111895 13.07438098421377 0 0 0 +732 244 2 0.5564 0.9511037118439911 12.175660863405914 13.84921870255434 0 0 0 733 245 1 -1.1128 3.2556820994088413 11.951650482518954 17.833417180372827 0 0 0 -734 245 2 0.5564 2.8866113071547406 12.281492962229445 18.67846511121605 1 0 0 +734 245 2 0.5564 2.8866113071547406 12.281492962229445 18.67846511121605 0 0 0 735 245 2 0.5564 4.00666639360236 11.453881459123116 18.12981701480297 0 0 0 736 246 1 -1.1128 7.331987636822871 13.449658999481525 17.72108471931378 0 0 0 737 246 2 0.5564 7.496286691764736 12.594112295772666 18.16733969052402 0 0 0 @@ -759,33 +759,33 @@ Atoms # full 739 247 1 -1.1128 4.553998288457148 15.310675132522775 18.96904036915582 0 0 0 740 247 2 0.5564 4.470428831012874 14.368814479807021 18.75586542564204 0 0 0 741 247 2 0.5564 3.650773441350391 15.616624182018217 19.202433183182137 0 0 0 -742 248 1 -1.1128 15.467551522244317 16.06572732681059 0.3822893965390667 0 0 1 -743 248 2 0.5564 14.752325476778353 16.439910754933962 0.9127492358591842 0 0 1 -744 248 2 0.5564 16.157874026932404 15.961830857184834 1.0269568283908175 0 0 1 -745 249 1 -1.1128 0.3320374023481959 16.39686987413805 1.9539540490526515 1 0 1 -746 249 2 0.5564 19.263798921294494 16.988575712283797 2.0816153405544893 0 0 1 -747 249 2 0.5564 0.7420957266625894 16.21156836778122 2.821323521723382 1 0 1 -748 250 1 -1.1128 4.683141785456538 19.037652567316282 1.7411632747482264 0 0 1 -749 250 2 0.5564 5.256377701122217 18.284304929409075 1.5201344147042943 0 0 1 -750 250 2 0.5564 4.153048155462713 19.138900685035008 0.96174976929334 0 0 1 -751 251 1 -1.1128 9.984552923923117 14.387792720312897 0.9500667503044251 0 0 1 -752 251 2 0.5564 10.235116764671526 14.08696582560098 1.8298113979831523 0 0 1 -753 251 2 0.5564 10.117595259846292 15.364081045578919 1.019765833266034 0 0 1 +742 248 1 -1.1128 15.467551522244317 16.06572732681059 0.3822893965390667 0 0 0 +743 248 2 0.5564 14.752325476778353 16.439910754933962 0.9127492358591842 0 0 0 +744 248 2 0.5564 16.157874026932404 15.961830857184834 1.0269568283908175 0 0 0 +745 249 1 -1.1128 0.3320374023481959 16.39686987413805 1.9539540490526515 0 0 0 +746 249 2 0.5564 19.263798921294494 16.988575712283797 2.0816153405544893 -1 0 0 +747 249 2 0.5564 0.7420957266625894 16.21156836778122 2.821323521723382 0 0 0 +748 250 1 -1.1128 4.683141785456538 19.037652567316282 1.7411632747482264 0 0 0 +749 250 2 0.5564 5.256377701122217 18.284304929409075 1.5201344147042943 0 0 0 +750 250 2 0.5564 4.153048155462713 19.138900685035008 0.96174976929334 0 0 0 +751 251 1 -1.1128 9.984552923923117 14.387792720312897 0.9500667503044251 0 0 0 +752 251 2 0.5564 10.235116764671526 14.08696582560098 1.8298113979831523 0 0 0 +753 251 2 0.5564 10.117595259846292 15.364081045578919 1.019765833266034 0 0 0 754 252 1 -1.1128 12.810736314469768 16.86108650920081 18.448238049100716 0 0 0 755 252 2 0.5564 12.901251769332452 17.350646843535905 17.6303777865903 0 0 0 756 252 2 0.5564 13.748162507668068 16.7097882448973 18.647728976773777 0 0 0 -757 253 1 -1.1128 1.941012676750552 1.9749627073497575 0.8207236416865697 1 1 1 -758 253 2 0.5564 1.9841659903518627 1.2072001527475946 0.1911060741594149 1 1 1 -759 253 2 0.5564 2.8681532332187545 1.975120940556317 1.1392482374535524 1 1 1 -760 254 1 -1.1128 7.858549864586262 3.214623528958745 3.290392924010909 0 1 0 -761 254 2 0.5564 7.924768962809239 2.614397697684501 2.542747297201976 0 1 1 +757 253 1 -1.1128 1.941012676750552 1.9749627073497575 0.8207236416865697 0 0 0 +758 253 2 0.5564 1.9841659903518627 1.2072001527475946 0.1911060741594149 0 0 0 +759 253 2 0.5564 2.8681532332187545 1.975120940556317 1.1392482374535524 0 0 0 +760 254 1 -1.1128 7.858549864586262 3.214623528958745 3.290392924010909 0 0 0 +761 254 2 0.5564 7.924768962809239 2.614397697684501 2.542747297201976 0 0 0 762 254 2 0.5564 7.933884705901655 4.056360182639189 2.903068193238265 0 0 0 -763 255 1 -1.1128 9.167715891087793 18.679372438658984 2.2179364247261453 0 0 1 -764 255 2 0.5564 9.643753377787343 19.263475459976306 2.780810926366849 0 0 1 -765 255 2 0.5564 9.812007808850526 18.221265791529063 1.7143263144238214 0 0 1 -766 256 1 -1.1128 9.965049576220006 3.164603266073194 19.498474237075936 0 1 0 -767 256 2 0.5564 9.360114451590245 2.603698168418739 0.3568763197703588 0 1 1 -768 256 2 0.5564 9.528774409788372 3.0037377456451324 18.601788735047705 0 1 0 +763 255 1 -1.1128 9.167715891087793 18.679372438658984 2.2179364247261453 0 0 0 +764 255 2 0.5564 9.643753377787343 19.263475459976306 2.780810926366849 0 0 0 +765 255 2 0.5564 9.812007808850526 18.221265791529063 1.7143263144238214 0 0 0 +766 256 1 -1.1128 9.965049576220006 3.164603266073194 19.498474237075936 0 0 0 +767 256 2 0.5564 9.360114451590245 2.603698168418739 0.3568763197703588 0 0 1 +768 256 2 0.5564 9.528774409788372 3.0037377456451324 18.601788735047705 0 0 0 Velocities From c5e7c56c4d7e9809e153d598ed119f951c4963af Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:49 -0700 Subject: [PATCH 059/113] Remove larger water examples --- examples/PACKAGES/mbx/1024h2o/in.mbx_h2o | 58 - examples/PACKAGES/mbx/1024h2o/initial.data | 9245 -------- .../mbx/1024h2o/log.24Sep25.1024h2o.g++.1 | 317 - examples/PACKAGES/mbx/1024h2o/mbx.json | 21 - examples/PACKAGES/mbx/2048h2o/in.mbx_h2o | 58 - examples/PACKAGES/mbx/2048h2o/initial.data | 18461 ---------------- .../mbx/2048h2o/log.24Sep25.2048h2o.g++.1 | 317 - examples/PACKAGES/mbx/2048h2o/mbx.json | 21 - examples/PACKAGES/mbx/512h2o/in.mbx_h2o | 58 - examples/PACKAGES/mbx/512h2o/initial.data | 4637 ---- .../mbx/512h2o/log.24Sep25.512h2o.g++.1 | 317 - examples/PACKAGES/mbx/512h2o/mbx.json | 21 - 12 files changed, 33531 deletions(-) delete mode 100644 examples/PACKAGES/mbx/1024h2o/in.mbx_h2o delete mode 100644 examples/PACKAGES/mbx/1024h2o/initial.data delete mode 100644 examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 delete mode 100644 examples/PACKAGES/mbx/1024h2o/mbx.json delete mode 100644 examples/PACKAGES/mbx/2048h2o/in.mbx_h2o delete mode 100644 examples/PACKAGES/mbx/2048h2o/initial.data delete mode 100644 examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 delete mode 100644 examples/PACKAGES/mbx/2048h2o/mbx.json delete mode 100644 examples/PACKAGES/mbx/512h2o/in.mbx_h2o delete mode 100644 examples/PACKAGES/mbx/512h2o/initial.data delete mode 100644 examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 delete mode 100644 examples/PACKAGES/mbx/512h2o/mbx.json diff --git a/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o b/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o deleted file mode 100644 index 70d4e23f77b..00000000000 --- a/examples/PACKAGES/mbx/1024h2o/in.mbx_h2o +++ /dev/null @@ -1,58 +0,0 @@ -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -write_data final.data nocoeff -write_restart restart.new diff --git a/examples/PACKAGES/mbx/1024h2o/initial.data b/examples/PACKAGES/mbx/1024h2o/initial.data deleted file mode 100644 index 6139f8fb0e5..00000000000 --- a/examples/PACKAGES/mbx/1024h2o/initial.data +++ /dev/null @@ -1,9245 +0,0 @@ -LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real - -3072 atoms -2 atom types -2048 bonds -1 bond types -1024 angles -1 angle types - -0.00024108338054951162 31.286382649373174 xlo xhi -0.00024108338054951162 31.286382649373174 ylo yhi -0.00024108338054951162 31.286382649373174 zlo zhi - -Masses - -1 15.9994 -2 1.008 - -Atoms # full - -1 1 1 -1.1128 12.088356807401011 29.095381006730314 26.21281275496623 0 0 0 -2 1 2 0.5564 12.6475203529081 28.397487528810437 26.53094131574023 0 0 0 -3 1 2 0.5564 12.68162615325231 29.905633573438664 26.182377906124266 0 0 0 -4 2 1 -1.1128 25.84029129096937 12.61516400546778 23.231150421005353 0 0 0 -5 2 2 0.5564 26.462718523380893 13.353519427221816 23.461378344523453 0 0 0 -6 2 2 0.5564 26.12973090311891 12.351650613414662 22.362292253912017 0 0 0 -7 3 1 -1.1128 7.893112080313351 6.51695326498586 10.605685128575928 1 1 0 -8 3 2 0.5564 8.466525624540939 5.844688332966867 11.052650037871079 1 1 0 -9 3 2 0.5564 6.975428826382351 6.202350467578181 10.733518525159369 1 1 0 -10 4 1 -1.1128 5.613607369979687 13.052295899604818 12.822376907859509 1 0 0 -11 4 2 0.5564 5.19242919413555 12.490198194720179 13.525815027496872 1 0 0 -12 4 2 0.5564 4.868729288273843 13.068920974379523 12.188726790513996 1 0 0 -13 5 1 -1.1128 6.501424409296826 1.432554073226101 21.853066760038594 1 1 0 -14 5 2 0.5564 5.73876903383233 0.906530406987504 21.711690849827804 1 1 0 -15 5 2 0.5564 6.721266292157565 1.424723743552114 22.83526876707819 1 1 0 -16 6 1 -1.1128 7.468832044970674 12.566785795815761 24.293571791217936 1 0 0 -17 6 2 0.5564 6.598085257727117 12.976816873606307 24.49520639396318 1 0 0 -18 6 2 0.5564 7.884649291245663 12.534784786468427 25.154600414575285 1 0 0 -19 7 1 -1.1128 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1 2987 2986 2988 -997 1 2990 2989 2991 -998 1 2993 2992 2994 -999 1 2996 2995 2997 -1000 1 2999 2998 3000 -1001 1 3002 3001 3003 -1002 1 3005 3004 3006 -1003 1 3008 3007 3009 -1004 1 3011 3010 3012 -1005 1 3014 3013 3015 -1006 1 3017 3016 3018 -1007 1 3020 3019 3021 -1008 1 3023 3022 3024 -1009 1 3026 3025 3027 -1010 1 3029 3028 3030 -1011 1 3032 3031 3033 -1012 1 3035 3034 3036 -1013 1 3038 3037 3039 -1014 1 3041 3040 3042 -1015 1 3044 3043 3045 -1016 1 3047 3046 3048 -1017 1 3050 3049 3051 -1018 1 3053 3052 3054 -1019 1 3056 3055 3057 -1020 1 3059 3058 3060 -1021 1 3062 3061 3063 -1022 1 3065 3064 3066 -1023 1 3068 3067 3069 -1024 1 3071 3070 3072 diff --git a/examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 b/examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 deleted file mode 100644 index 6201a44d7f7..00000000000 --- a/examples/PACKAGES/mbx/1024h2o/log.24Sep25.1024h2o.g++.1 +++ /dev/null @@ -1,317 +0,0 @@ -LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (0.00024108338 0.00024108338 0.00024108338) to (31.286383 31.286383 31.286383) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3072 atoms - reading velocities ... - 3072 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (0.00024108338 0.00024108338 0.00024108338) to (31.286383 31.286383 31.286383) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 2048 bonds - reading angles ... - 1024 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.126 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -6846.0044 2727.9122 -9573.9165 -6974.2205 1.0003153 31.286142 31.286142 31.286142 30623.584 613.15656 -863.15337 -611.25874 -287.08518 - 1 0.5 301.69261 -6847.6214 2761.7146 -9609.336 -6793.7265 1.0003153 31.286141 31.286141 31.286141 30623.583 451.85194 -707.19185 617.36362 120.67457 - 2 1 302.66566 -6848.5064 2770.622 -9619.1283 -6610.1536 1.0003153 31.286141 31.286141 31.286141 30623.583 203.00539 -471.30128 1869.3633 533.68912 - 3 1.5 299.56065 -6848.1499 2742.1985 -9590.3483 -6430.0017 1.0003152 31.286142 31.286142 31.286142 30623.586 -62.264339 -153.72221 3024.7782 936.26388 - 4 2 293.16935 -6846.3096 2683.692 -9530.0016 -6283.8821 1.000315 31.286145 31.286145 31.286145 30623.594 -318.84336 169.78381 3927.0054 1259.3153 - 5 2.5 286.60821 -6843.7485 2623.6309 -9467.3794 -6221.7169 1.0003145 31.28615 31.28615 31.28615 30623.61 -593.55906 366.94024 4404.9363 1392.7725 - 6 3 283.88281 -6842.3784 2598.6824 -9441.0609 -6288.5546 1.0003137 31.286158 31.286158 31.286158 30623.633 -918.84046 309.7911 4329.1982 1240.0496 - 7 3.5 286.99061 -6843.5773 2627.1315 -9470.7088 -6488.9082 1.0003127 31.286168 31.286168 31.286168 30623.663 -1263.2048 -43.248738 3688.8365 794.12767 - 8 4 293.97825 -6846.5662 2691.0968 -9537.6631 -6768.2524 1.0003116 31.28618 31.28618 31.28618 30623.697 -1503.6232 -601.85611 2631.5286 175.34977 - 9 4.5 300.11977 -6849.1383 2747.3167 -9596.455 -7033.8776 1.0003104 31.286192 31.286192 31.286192 30623.733 -1477.6279 -1180.5864 1417.2864 -413.64266 - 10 5 301.26418 -6849.6082 2757.7927 -9607.4009 -7202.1573 1.0003093 31.286204 31.286204 31.286204 30623.766 -1082.1091 -1594.6595 308.63412 -789.37816 - 11 5.5 296.52153 -6847.9047 2714.3782 -9562.2829 -7238.529 1.0003084 31.286213 31.286213 31.286213 30623.795 -347.64683 -1748.6804 -527.56233 -874.62986 - 12 6 288.48086 -6845.329 2640.7733 -9486.1023 -7166.4832 1.0003076 31.286221 31.286221 31.286221 30623.819 560.50364 -1668.2489 -1049.5006 -719.08196 - 13 6.5 281.27815 -6843.3044 2574.8392 -9418.1436 -7045.3415 1.000307 31.286228 31.286228 31.286228 30623.839 1410.5959 -1467.6154 -1300.0957 -452.37174 - 14 7 278.35259 -6842.3616 2548.0584 -9390.4201 -6936.1791 1.0003064 31.286234 31.286234 31.286234 30623.856 1993.7997 -1281.9601 -1342.0261 -210.06216 - 15 7.5 281.32564 -6842.5863 2575.2739 -9417.8602 -6876.3891 1.0003059 31.28624 31.28624 31.28624 30623.872 2188.977 -1201.5851 -1214.4505 -75.686207 - 16 8 289.6495 -6844.1792 2651.4711 -9495.6503 -6867.22 1.0003054 31.286245 31.286245 31.286245 30623.888 1990.7776 -1227.6824 -917.86345 -51.589424 - 17 8.5 300.46347 -6846.7894 2750.4629 -9597.2523 -6873.1648 1.0003049 31.28625 31.28625 31.28625 30623.903 1502.9819 -1262.7788 -417.37056 -59.055805 - 18 9 309.35428 -6849.1866 2831.85 -9681.0366 -6839.1069 1.0003044 31.286255 31.286255 31.286255 30623.918 894.59312 -1154.0016 327.11486 22.568794 - 19 9.5 312.32111 -6850.1311 2859.0086 -9709.1397 -6722.6404 1.0003039 31.28626 31.28626 31.28626 30623.933 329.36532 -778.95522 1305.9628 285.45763 - 20 10 307.78259 -6849.135 2817.4626 -9666.5976 -6523.4108 1.0003033 31.286266 31.286266 31.286266 30623.95 -99.833489 -126.09477 2413.862 729.31124 - 21 10.5 297.43205 -6846.5268 2722.7131 -9569.2399 -6292.6464 1.0003027 31.286273 31.286273 31.286273 30623.971 -400.94172 675.78523 3445.6438 1240.1624 - 22 11 285.68689 -6843.2524 2615.1971 -9458.4495 -6117.8363 1.0003017 31.286283 31.286283 31.286283 30623.999 -663.95556 1394.5642 4142.1023 1624.237 - 23 11.5 277.97708 -6840.794 2544.621 -9385.415 -6087.6836 1.0003005 31.286295 31.286295 31.286295 30624.036 -998.51744 1785.139 4272.1093 1686.2436 - 24 12 278.18504 -6840.7322 2546.5247 -9387.2568 -6248.7528 1.000299 31.286311 31.286311 31.286311 30624.082 -1450.6245 1700.6657 3726.3477 1325.463 - 25 12.5 286.19857 -6843.4602 2619.8811 -9463.3413 -6572.4141 1.0002972 31.28633 31.28633 31.28633 30624.136 -1941.961 1174.2007 2588.4031 606.88095 - 26 13 297.42924 -6847.5047 2722.6874 -9570.1921 -6955.5751 1.0002954 31.286349 31.286349 31.286349 30624.194 -2277.8537 416.493 1135.4429 -241.9726 - 27 13.5 305.13846 -6850.62 2793.2581 -9643.8781 -7262.2784 1.0002935 31.286368 31.286368 31.286368 30624.25 -2231.9608 -279.01066 -254.16703 -921.71283 - 28 14 304.04865 -6851.2354 2783.2819 -9634.5173 -7383.8713 1.0002919 31.286386 31.286386 31.286386 30624.301 -1664.8793 -669.01878 -1243.8489 -1192.5823 - 29 14.5 293.01565 -6849.024 2682.2851 -9531.3091 -7285.4065 1.0002904 31.286401 31.286401 31.286401 30624.345 -614.05245 -660.36392 -1656.7866 -977.06764 - 30 15 275.6217 -6844.9205 2523.0597 -9367.9801 -7017.8343 1.0002892 31.286414 31.286414 31.286414 30624.384 692.62896 -337.04616 -1517.0521 -387.15645 - 31 15.5 258.58687 -6840.7898 2367.1217 -9207.9115 -6692.0131 1.000288 31.286426 31.286426 31.286426 30624.42 1913.9592 90.690094 -1005.3113 333.11268 - 32 16 248.66233 -6838.5566 2276.2718 -9114.8284 -6426.2542 1.0002867 31.286439 31.286439 31.286439 30624.459 2734.0542 391.3437 -355.95268 923.1484 - 33 16.5 249.43606 -6839.2641 2283.3545 -9122.6186 -6292.0283 1.0002853 31.286454 31.286454 31.286454 30624.502 2993.4877 426.38416 255.91927 1225.2637 - 34 17 259.57737 -6842.6143 2376.1888 -9218.8031 -6283.5035 1.0002837 31.286471 31.286471 31.286471 30624.553 2746.2594 221.33228 787.95766 1251.8498 - 35 17.5 273.35183 -6847.0109 2502.2812 -9349.292 -6324.8217 1.0002818 31.286491 31.286491 31.286491 30624.61 2220.8887 -43.422861 1330.0747 1169.1802 - 36 18 283.25069 -6850.3683 2592.896 -9443.2642 -6312.2888 1.0002797 31.286513 31.286513 31.286513 30624.674 1710.8739 -122.93075 2026.3247 1204.7559 - 37 18.5 283.43513 -6851.1855 2594.5843 -9445.7698 -6170.6628 1.0002774 31.286537 31.286537 31.286537 30624.745 1445.3174 163.77329 2961.9543 1523.6817 - 38 19 272.32645 -6849.0032 2492.8948 -9341.898 -5895.455 1.0002748 31.286564 31.286564 31.286564 30624.825 1494.1505 831.5621 4079.2177 2134.9768 - 39 19.5 253.40579 -6844.5231 2319.6938 -9164.2169 -5562.8406 1.0002718 31.286595 31.286595 31.286595 30624.916 1746.2925 1700.8635 5161.8085 2869.6549 - 40 20 233.93329 -6839.6062 2141.4412 -8981.0474 -5301.9838 1.0002683 31.286632 31.286632 31.286632 30625.024 1971.8247 2458.5918 5897.6404 3442.6856 - 41 20.5 221.75615 -6836.6677 2029.9708 -8866.6385 -5237.8381 1.0002641 31.286675 31.286675 31.286675 30625.151 1945.047 2791.3634 6002.7248 3579.7117 - 42 21 221.35696 -6837.3207 2026.3166 -8863.6373 -5427.879 1.0002593 31.286725 31.286725 31.286725 30625.298 1573.3504 2535.8549 5357.7898 3155.665 - 43 21.5 231.32269 -6841.117 2117.5436 -8958.6606 -5825.7093 1.0002539 31.286782 31.286782 31.286782 30625.464 965.44298 1766.6529 4088.1983 2273.4314 - 44 22 245.05749 -6845.7926 2243.2729 -9089.0655 -6295.2861 1.0002481 31.286842 31.286842 31.286842 30625.642 397.82536 765.00053 2534.7974 1232.5411 - 45 22.5 254.33757 -6848.926 2328.2233 -9177.1493 -6669.7754 1.0002421 31.286905 31.286905 31.286905 30625.826 193.05422 -113.82727 1124.0783 401.10176 - 46 23 253.31815 -6849.1765 2318.8915 -9168.068 -6822.0166 1.0002359 31.286969 31.286969 31.286969 30626.014 571.42223 -595.55862 206.5607 60.808106 - 47 23.5 240.96956 -6846.4001 2205.8516 -9052.2517 -6713.3636 1.0002298 31.287033 31.287033 31.287033 30626.201 1544.9141 -589.60088 -61.754478 297.85291 - 48 24 221.43714 -6841.4674 2027.0505 -8868.5179 -6404.5868 1.0002236 31.287097 31.287097 31.287097 30626.39 2895.1922 -206.50606 245.66606 978.11741 - 49 24.5 202.49079 -6836.2217 1853.6144 -8689.8361 -6027.4147 1.0002173 31.287163 31.287163 31.287163 30626.585 4245.3074 307.15793 879.93451 1810.8 - 50 25 192.31824 -6833.0308 1760.4942 -8593.525 -5726.1447 1.0002106 31.287233 31.287233 31.287233 30626.79 5204.4751 690.1671 1539.7729 2478.1384 - 51 25.5 195.6104 -6833.5477 1790.6308 -8624.1785 -5591.9144 1.0002034 31.287308 31.287308 31.287308 30627.009 5529.0688 795.11383 2015.2045 2779.7957 - 52 26 210.9373 -6837.4427 1930.9343 -8768.377 -5621.5682 1.0001958 31.287388 31.287388 31.287388 30627.243 5220.1893 663.07352 2283.0536 2722.1055 - 53 26.5 231.2891 -6842.4338 2117.2361 -8959.6699 -5725.6165 1.0001876 31.287473 31.287473 31.287473 30627.493 4504.4313 500.41846 2496.096 2500.3153 - 54 27 247.66484 -6845.8667 2267.1407 -9113.0075 -5782.2976 1.000179 31.287563 31.287563 31.287563 30627.757 3711.6821 563.92114 2867.6472 2381.0835 - 55 27.5 253.42637 -6846.1311 2319.8821 -9166.0133 -5705.9204 1.0001699 31.287657 31.287657 31.287657 30628.035 3116.6503 1016.249 3525.0299 2552.6431 - 56 28 247.15959 -6842.9589 2262.5156 -9105.4744 -5494.1243 1.0001604 31.287756 31.287756 31.287756 30628.327 2819.7016 1826.1786 4413.131 3019.6704 - 57 28.5 233.20576 -6837.4403 2134.7813 -8972.2216 -5234.8897 1.0001503 31.287862 31.287862 31.287862 30628.635 2716.4346 2758.5878 5287.8814 3587.6346 - 58 29 219.75 -6831.9363 2011.6064 -8843.5427 -5070.2811 1.0001396 31.287974 31.287974 31.287974 30628.965 2568.2133 3462.3754 5800.7521 3943.7803 - 59 29.5 214.86845 -6829.0945 1966.9203 -8796.0148 -5129.2876 1.0001281 31.288093 31.288093 31.288093 30629.316 2144.9127 3625.0414 5645.8805 3805.2782 - 60 30 222.26557 -6830.107 2034.6341 -8864.7411 -5460.5469 1.0001159 31.28822 31.28822 31.28822 30629.689 1368.3412 3122.1322 4707.3251 3065.9329 - 61 30.5 239.34348 -6833.8095 2190.9664 -9024.776 -6002.45 1.0001032 31.288353 31.288353 31.288353 30630.079 375.15903 2078.2412 3129.8374 1861.0792 - 62 31 258.9096 -6837.7096 2370.076 -9207.7855 -6608.4657 1.0000901 31.28849 31.28849 31.28849 30630.479 -536.39215 805.5429 1270.3834 513.17806 - 63 31.5 273.09341 -6839.7466 2499.9155 -9339.6622 -7110.5438 1.0000769 31.288627 31.288627 31.288627 30630.883 -1041.0391 -336.45328 -441.07724 -606.18989 - 64 32 276.87714 -6839.04 2534.552 -9373.592 -7384.8804 1.0000639 31.288763 31.288763 31.288763 30631.283 -929.56467 -1080.9379 -1655.1041 -1221.8689 - 65 32.5 269.83665 -6835.7124 2470.103 -9305.8154 -7393.1734 1.000051 31.288897 31.288897 31.288897 30631.676 -200.17448 -1337.0637 -2206.3587 -1247.8656 - 66 33 256.0712 -6830.6933 2344.0931 -9174.7864 -7188.7618 1.0000384 31.289029 31.289029 31.289029 30632.063 930.59359 -1196.306 -2138.8456 -801.51934 - 67 33.5 242.59678 -6825.6326 2220.7474 -9046.38 -6888.6316 1.000026 31.289159 31.289159 31.289159 30632.444 2100.7492 -869.85471 -1653.9496 -141.01839 - 68 34 236.50314 -6822.4529 2164.9658 -8987.4187 -6621.2151 1.0000135 31.289288 31.289288 31.289288 30632.825 2939.3801 -583.83874 -1004.1911 450.45008 - 69 34.5 241.73661 -6822.4112 2212.8733 -9035.2845 -6470.3171 1.000001 31.289419 31.289419 31.289419 30633.209 3215.0971 -474.28415 -376.4639 788.11635 - 70 35 257.04637 -6825.2069 2353.0198 -9178.2268 -6441.0219 0.99998834 31.289551 31.289551 31.289551 30633.597 2925.9008 -528.03949 181.94923 859.93685 - 71 35.5 276.45583 -6828.9904 2530.6953 -9359.6858 -6466.0849 0.99997551 31.289685 31.289685 31.289685 30633.99 2280.8862 -599.6962 755.69707 812.2957 - 72 36 292.19968 -6831.4978 2674.8157 -9506.3134 -6450.3441 0.99996254 31.28982 31.28982 31.28982 30634.387 1583.7871 -498.99543 1474.5969 853.12953 - 73 36.5 298.4549 -6831.2068 2732.0764 -9563.2832 -6328.2634 0.99994941 31.289957 31.289957 31.289957 30634.789 1083.819 -105.40067 2398.7261 1125.7148 - 74 37 293.9793 -6827.862 2691.1064 -9518.9684 -6104.9573 0.99993608 31.290096 31.290096 31.290096 30635.198 867.32666 547.34026 3439.3992 1618.022 - 75 37.5 282.60062 -6822.6085 2586.9452 -9409.5537 -5861.7364 0.99992244 31.290238 31.290238 31.290238 30635.615 835.12367 1259.7842 4356.9428 2150.6169 - 76 38 271.32704 -6817.5866 2483.7461 -9301.3327 -5722.5055 0.99990841 31.290385 31.290385 31.290385 30636.045 773.73648 1739.4234 4839.7452 2450.9684 - 77 38.5 266.83758 -6814.8412 2442.6493 -9257.4905 -5795.3033 0.99989393 31.290536 31.290536 31.290536 30636.489 484.45219 1727.867 4633.2526 2281.8573 - 78 39 272.11671 -6815.1769 2490.9748 -9306.1516 -6117.7185 0.99987903 31.290691 31.290691 31.290691 30636.946 -98.058999 1120.7486 3660.2462 1560.9786 - 79 39.5 285.07097 -6817.7246 2609.559 -9427.2836 -6634.3726 0.99986384 31.29085 31.29085 31.29085 30637.411 -858.49501 19.337743 2070.2171 410.35326 - 80 40 299.84743 -6820.5268 2744.8237 -9565.3504 -7217.5122 0.99984857 31.291009 31.291009 31.291009 30637.879 -1545.4628 -1311.2028 191.27296 -888.46422 - 81 40.5 309.94779 -6821.7895 2837.2831 -9659.0726 -7719.0651 0.99983347 31.291166 31.291166 31.291166 30638.342 -1883.2847 -2553.4684 -1587.5382 -2008.0971 - 82 41 311.2401 -6820.7291 2849.1129 -9669.8421 -8026.5631 0.99981874 31.29132 31.29132 31.29132 30638.793 -1695.2386 -3458.332 -2942.2562 -2698.609 - 83 41.5 303.46854 -6817.5492 2777.9715 -9595.5208 -8098.3969 0.9998045 31.291469 31.291469 31.291469 30639.229 -983.42127 -3918.1315 -3697.785 -2866.4459 - 84 42 290.07055 -6813.1302 2655.3255 -9468.4556 -7968.6641 0.9997908 31.291612 31.291612 31.291612 30639.649 64.514369 -3972.6844 -3849.7315 -2585.9672 - 85 42.5 276.7068 -6808.7972 2532.9928 -9341.7899 -7724.0395 0.99977757 31.29175 31.29175 31.29175 30640.055 1144.2402 -3759.8736 -3528.9426 -2048.192 - 86 43 268.9752 -6805.9769 2462.2172 -9268.1941 -7462.5536 0.99976471 31.291884 31.291884 31.291884 30640.449 1953.7809 -3437.6165 -2924.1046 -1469.3134 - 87 43.5 269.9782 -6805.6271 2471.3987 -9277.0258 -7250.7845 0.99975213 31.292015 31.292015 31.292015 30640.834 2312.744 -3110.663 -2190.6159 -996.17828 - 88 44 278.75663 -6807.5504 2551.757 -9359.3074 -7097.9015 0.99973973 31.292144 31.292144 31.292144 30641.215 2227.7371 -2789.967 -1386.9994 -649.74312 - 89 44.5 290.64434 -6810.2351 2660.578 -9470.8131 -6960.6431 0.99972745 31.292272 31.292272 31.292272 30641.591 1872.2602 -2402.8816 -479.10798 -336.57647 - 90 45 299.67204 -6811.774 2743.2181 -9554.9921 -6778.4139 0.99971523 31.2924 31.2924 31.2924 30641.965 1489.6915 -1853.1326 587.39338 74.650731 - 91 45.5 301.65395 -6810.9964 2761.3606 -9572.357 -6518.1161 0.99970299 31.292528 31.292528 31.292528 30642.34 1268.4884 -1099.9741 1797.6215 655.37862 - 92 46 296.17876 -6807.9692 2711.2404 -9519.2096 -6203.0128 0.99969064 31.292657 31.292657 31.292657 30642.719 1255.8643 -213.35274 3018.5735 1353.695 - 93 46.5 286.57307 -6803.8838 2623.3093 -9427.1931 -5910.8761 0.99967804 31.292788 31.292788 31.292788 30643.105 1352.9827 627.31921 4014.4029 1998.2349 - 94 47 277.99571 -6800.3828 2544.7916 -9345.1744 -5742.5465 0.99966507 31.292923 31.292923 31.292923 30643.503 1385.1351 1197.0094 4518.9523 2367.0322 - 95 47.5 274.7664 -6798.6156 2515.2302 -9313.8458 -5777.09 0.99965166 31.293063 31.293063 31.293063 30643.914 1199.8572 1321.6506 4335.7486 2285.7521 - 96 48 278.39771 -6798.7608 2548.4714 -9347.2323 -6036.531 0.99963783 31.293208 31.293208 31.293208 30644.338 743.00842 953.55195 3420.0351 1705.5318 - 97 48.5 287.16411 -6800.1778 2628.7197 -9428.8975 -6475.4824 0.99962369 31.293355 31.293355 31.293355 30644.771 86.337275 188.88113 1904.3227 726.51369 - 98 49 297.10777 -6801.7495 2719.7446 -9521.4941 -6997.3713 0.99960941 31.293504 31.293504 31.293504 30645.209 -599.55095 -772.39775 58.841549 -437.70238 - 99 49.5 303.90654 -6802.3436 2781.9811 -9584.3246 -7488.8298 0.99959522 31.293652 31.293652 31.293652 30645.644 -1117.3318 -1699.9171 -1790.708 -1535.9857 - 100 50 304.78474 -6801.3513 2790.0202 -9591.3715 -7857.635 0.99958131 31.293797 31.293797 31.293797 30646.071 -1329.6444 -2407.7889 -3352.6468 -2363.3601 -Loop time of 302.114 on 1 procs for 100 steps with 3072 atoms - -Performance: 0.014 ns/day, 1678.408 hours/ns, 0.331 timesteps/s, 1.017 katom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 300.35 | 300.35 | 300.35 | 0.0 | 99.41 -Bond | 6.4807e-05 | 6.4807e-05 | 6.4807e-05 | 0.0 | 0.00 -Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 0.07 -Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 0.00 -Output | 0.68581 | 0.68581 | 0.68581 | 0.0 | 0.23 -Modify | 0.84725 | 0.84725 | 0.84725 | 0.0 | 0.28 -Other | | 0.00254 | | | 0.00 - -Nlocal: 3072 ave 3072 max 3072 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12032 ave 12032 max 12032 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 854461 ave 854461 max 854461 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 854461 -Ave neighs/atom = 278.14486 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) - -[MBX] Total MBX fix/pair time= 305.375067 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.58471 0.58471 0.58471 11 0.19% -[MBX] UPDATE_XYZ : 0.054727 0.054727 0.054727 101 0.02% -[MBX] ACCUMULATE_F : 0.125 0.125 0.125 505 0.04% -[MBX] E1B : 0.53076 0.53076 0.53076 101 0.17% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 17.243 17.243 17.243 101 5.65% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 128.42 128.42 128.42 101 42.05% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.37586 0.37586 0.37586 101 0.12% -[MBX] DISP : 15.614 15.614 15.614 101 5.11% -[MBX] DISP_PME : 4.7966 4.7966 4.7966 101 1.57% -[MBX] BUCK : 13.659 13.659 13.659 202 4.47% -[MBX] ELE : 122.6 122.6 122.6 101 40.15% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.12072 0.12072 0.12072 11 0.04% -[MBX] UPDATE_XYZ_LOCAL : 0.10085 0.10085 0.10085 101 0.03% -[MBX] ACCUMULATE_F_LOCAL : 0.066904 0.066904 0.066904 404 0.02% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 10.599 10.599 10.599 101 3.47% -[MBX] ELE_PERMDIP_PME : 3.3264 3.3264 3.3264 101 1.09% -[MBX] ELE_DIPFIELD_REAL : 40.868 40.868 40.868 1212 13.38% -[MBX] ELE_DIPFIELD_PME : 40.861 40.861 40.861 1212 13.38% -[MBX] ELE_GRAD_REAL : 10.736 10.736 10.736 101 3.52% -[MBX] ELE_GRAD_PME : 10.836 10.836 10.836 101 3.55% -[MBX] ELE_GRAD_FIN : 0.17889 0.17889 0.17889 101 0.06% -[MBX] ELE_PME_SETUP : 0.00023353 0.00023353 0.00023353 1414 0.00% -[MBX] ELE_PME_C : 6.4896 6.4896 6.4896 202 2.13% -[MBX] ELE_PME_D : 44.48 44.48 44.48 1313 14.57% -[MBX] ELE_PME_E : 3.893 3.893 3.893 101 1.27% -[MBX] DISP_PME_SETUP : 0.2303 0.2303 0.2303 101 0.08% -[MBX] DISP_PME_E : 4.3729 4.3729 4.3729 101 1.43% -[MBX] ELE_COMM_REVFOR : 0.052577 0.052577 0.052577 1313 0.02% -[MBX] ELE_COMM_REVSET : 0.00077852 0.00077852 0.00077852 11 0.00% -[MBX] ELE_COMM_REV : 0.00070067 0.00070067 0.00070067 1302 0.00% -[MBX] ELE_COMM_FORSET : 0.0036329 0.0036329 0.0036329 11 0.00% -[MBX] ELE_COMM_FOR : 0.03704 0.03704 0.03704 1302 0.01% -Total wall time: 0:05:05 diff --git a/examples/PACKAGES/mbx/1024h2o/mbx.json b/examples/PACKAGES/mbx/1024h2o/mbx.json deleted file mode 100644 index bba72b3cd19..00000000000 --- a/examples/PACKAGES/mbx/1024h2o/mbx.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "Note" : "This is an MBX v1.3 configuration file", - "MBX" : { - "box" : [], - "realspace_cutoff": 9.0, - "twobody_cutoff" : 6.5, - "threebody_cutoff" : 4.5, - "dipole_tolerance" : 1E-8, - "dipole_max_it" : 100, - "dipole_method" : "cg", - "alpha_ewald_elec" : 0.60, - "grid_density_elec" : 2.5, - "spline_order_elec" : 6, - "alpha_ewald_disp" : 0.60, - "grid_density_disp" : 2.5, - "spline_order_disp" : 6, - "ignore_2b_poly" : [], - "ignore_3b_poly" : [] - } -} - diff --git a/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o b/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o deleted file mode 100644 index 70d4e23f77b..00000000000 --- a/examples/PACKAGES/mbx/2048h2o/in.mbx_h2o +++ /dev/null @@ -1,58 +0,0 @@ -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -write_data final.data nocoeff -write_restart restart.new diff --git a/examples/PACKAGES/mbx/2048h2o/initial.data b/examples/PACKAGES/mbx/2048h2o/initial.data deleted file mode 100644 index ff39a238569..00000000000 --- a/examples/PACKAGES/mbx/2048h2o/initial.data +++ /dev/null @@ -1,18461 +0,0 @@ -LAMMPS data file via write_data, version 29 Sep 2021, timestep = 6500 - -6144 atoms -2 atom types -4096 bonds -1 bond types -2048 angles -1 angle types - -0 39.461426 xlo xhi -0 39.461426 ylo yhi -0 39.461426 zlo zhi - -Masses - -1 15.9994 -2 1.008 - -Atoms # full - -1 1 1 -1.1128 29.56636 0.00648 6.97557 0 0 0 -2 1 2 0.5564 29.95047 0.88791 7.00812 0 0 0 -3 1 2 0.5564 29.70378 39.06619 7.85246 0 0 0 -4 2 1 -1.1128 34.6973 1.86861 22.80911 0 0 0 -5 2 2 0.5564 34.69298 2.76888 22.44554 0 0 0 -6 2 2 0.5564 34.04125 1.81567 23.52934 0 0 0 -7 3 1 -1.1128 0.95023 24.40811 7.45069 0 0 0 -8 3 2 0.5564 1.36113 23.58991 7.64076 0 0 0 -9 3 2 0.5564 0.96063 24.53209 6.44271 0 0 0 -10 4 1 -1.1128 5.23822 24.01857 28.65218 0 0 0 -11 4 2 0.5564 4.82185 24.86938 28.71731 0 0 0 -12 4 2 0.5564 5.52979 23.97431 27.70218 0 0 0 -13 5 1 -1.1128 9.87266 34.95015 32.87645 0 0 0 -14 5 2 0.5564 9.30399 34.37989 32.29684 0 0 0 -15 5 2 0.5564 10.50328 35.27645 32.27916 0 0 0 -16 6 1 -1.1128 20.0441 35.27219 30.74492 0 0 0 -17 6 2 0.5564 19.56629 36.06478 31.06785 0 0 0 -18 6 2 0.5564 20.85568 35.62162 30.43102 0 0 0 -19 7 1 -1.1128 26.04369 21.76783 37.28553 0 0 0 -20 7 2 0.5564 25.6307 21.50112 38.13422 0 0 0 -21 7 2 0.5564 25.91649 20.92665 36.86355 0 0 0 -22 8 1 -1.1128 3.71911 15.91649 21.52013 0 0 0 -23 8 2 0.5564 2.96677 16.42301 21.0989 0 0 0 -24 8 2 0.5564 4.45629 15.86187 20.90906 0 0 0 -25 9 1 -1.1128 34.64621 2.04682 4.544 0 0 0 -26 9 2 0.5564 33.73967 2.11367 4.22517 0 0 0 -27 9 2 0.5564 34.75859 2.25129 5.50146 0 0 0 -28 10 1 -1.1128 1.10454 5.05582 19.1645 0 0 0 -29 10 2 0.5564 0.81069 4.1973 19.52435 0 0 0 -30 10 2 0.5564 2.08578 5.02002 19.00306 0 0 0 -31 11 1 -1.1128 9.42587 16.36886 31.72585 0 0 0 -32 11 2 0.5564 10.14366 15.79547 31.365 0 0 0 -33 11 2 0.5564 9.23443 17.07438 31.08984 0 0 0 -34 12 1 -1.1128 0.84629 29.2698 20.71859 0 0 0 -35 12 2 0.5564 1.70764 29.37552 20.37141 0 0 0 -36 12 2 0.5564 0.99363 28.50758 21.32875 0 0 0 -37 13 1 -1.1128 26.99542 0.88647 0.70042 0 0 0 -38 13 2 0.5564 27.72833 1.35426 0.18677 0 0 0 -39 13 2 0.5564 26.92684 1.41928 1.52012 0 0 0 -40 14 1 -1.1128 13.49336 7.15132 23.18373 0 0 0 -41 14 2 0.5564 13.73639 8.02226 22.85152 0 0 0 -42 14 2 0.5564 14.34163 6.75605 23.40494 0 0 0 -43 15 1 -1.1128 24.56252 21.26032 4.08139 0 0 0 -44 15 2 0.5564 23.59688 21.33874 3.82516 0 0 0 -45 15 2 0.5564 24.70269 21.82535 4.86412 0 0 0 -46 16 1 -1.1128 11.8037 28.78984 8.10812 0 0 0 -47 16 2 0.5564 12.12539 29.48358 8.72557 0 0 0 -48 16 2 0.5564 11.75462 28.0189 8.68625 0 0 0 -49 17 1 -1.1128 25.66403 30.1434 6.75553 0 0 0 -50 17 2 0.5564 25.23813 29.39997 6.30666 0 0 0 -51 17 2 0.5564 25.06235 30.30513 7.49861 0 0 0 -52 18 1 -1.1128 0.63009 25.85779 27.52609 0 0 0 -53 18 2 0.5564 1.36413 25.29069 27.32222 0 0 0 -54 18 2 0.5564 0.59359 25.78693 28.503 0 0 0 -55 19 1 -1.1128 11.89443 16.15586 35.59727 0 0 0 -56 19 2 0.5564 12.02486 16.7577 36.3549 0 0 0 -57 19 2 0.5564 11.28019 16.68077 34.98559 0 0 0 -58 20 1 -1.1128 7.76641 11.01919 17.29233 0 0 0 -59 20 2 0.5564 7.57972 10.50284 16.49879 0 0 0 -60 20 2 0.5564 7.31895 11.86955 17.12933 0 0 0 -61 21 1 -1.1128 24.9081 31.97776 11.28943 0 0 0 -62 21 2 0.5564 24.66793 32.86668 11.57991 0 0 0 -63 21 2 0.5564 25.8578 31.85784 11.57084 0 0 0 -64 22 1 -1.1128 35.25283 31.5581 24.93037 0 0 0 -65 22 2 0.5564 34.96142 32.17637 24.2709 0 0 0 -66 22 2 0.5564 36.18935 31.80615 25.05562 0 0 0 -67 23 1 -1.1128 24.92409 5.36014 1.52171 0 0 0 -68 23 2 0.5564 24.17655 4.88876 1.13386 0 0 0 -69 23 2 0.5564 25.50353 4.65592 1.91202 0 0 0 -70 24 1 -1.1128 22.72275 15.77847 18.55805 0 0 0 -71 24 2 0.5564 22.31591 15.22424 19.27567 0 0 0 -72 24 2 0.5564 23.39628 15.1698 18.23598 0 0 0 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27.12594 0 0 0 -5635 1879 1 -1.1128 8.4784 29.7471 36.32121 0 0 0 -5636 1879 2 0.5564 8.85401 30.41858 36.89629 0 0 0 -5637 1879 2 0.5564 8.38499 29.00607 36.90669 0 0 0 -5638 1880 1 -1.1128 4.42276 15.40143 24.0812 0 0 0 -5639 1880 2 0.5564 3.98932 15.27232 23.21814 0 0 0 -5640 1880 2 0.5564 4.24297 14.76905 24.77466 0 0 0 -5641 1881 1 -1.1128 4.44358 24.26564 32.66209 0 0 0 -5642 1881 2 0.5564 5.32125 24.65902 32.5294 0 0 0 -5643 1881 2 0.5564 4.61096 23.34052 32.95397 0 0 0 -5644 1882 1 -1.1128 35.53375 35.47378 14.20681 0 0 0 -5645 1882 2 0.5564 35.02879 34.82697 13.69405 0 0 0 -5646 1882 2 0.5564 36.18772 34.91472 14.72372 0 0 0 -5647 1883 1 -1.1128 37.4588 6.74953 31.51331 0 0 0 -5648 1883 2 0.5564 37.82339 7.1262 32.38226 0 0 0 -5649 1883 2 0.5564 37.96807 5.97049 31.37634 0 0 0 -5650 1884 1 -1.1128 4.24205 5.09615 18.33562 0 0 0 -5651 1884 2 0.5564 4.64052 5.42785 19.18726 0 0 0 -5652 1884 2 0.5564 4.79049 5.47777 17.67233 0 0 0 -5653 1885 1 -1.1128 32.20315 34.05752 33.30591 0 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0.5564 10.15144 18.47407 38.47466 0 0 0 -5674 1892 1 -1.1128 0.50218 37.84052 14.11105 0 0 0 -5675 1892 2 0.5564 1.00333 37.73031 13.24257 0 0 0 -5676 1892 2 0.5564 39.00117 37.9763 13.88013 0 0 0 -5677 1893 1 -1.1128 23.18082 12.87021 2.09984 0 0 0 -5678 1893 2 0.5564 22.72366 13.64687 1.85733 0 0 0 -5679 1893 2 0.5564 23.90498 12.66746 1.46397 0 0 0 -5680 1894 1 -1.1128 34.27724 32.12372 20.48715 0 0 0 -5681 1894 2 0.5564 34.97125 31.53499 20.26795 0 0 0 -5682 1894 2 0.5564 34.54409 32.99748 20.18903 0 0 0 -5683 1895 1 -1.1128 31.08178 22.44249 6.14083 0 0 0 -5684 1895 2 0.5564 30.68646 22.27219 6.99465 0 0 0 -5685 1895 2 0.5564 30.44738 22.32114 5.42516 0 0 0 -5686 1896 1 -1.1128 22.2586 30.38471 28.81618 0 0 0 -5687 1896 2 0.5564 22.89249 30.70274 29.46749 0 0 0 -5688 1896 2 0.5564 22.70727 29.9295 28.06665 0 0 0 -5689 1897 1 -1.1128 28.78393 25.21274 5.02748 0 0 0 -5690 1897 2 0.5564 29.06295 24.29645 4.83565 0 0 0 -5691 1897 2 0.5564 28.08955 25.39029 4.32262 0 0 0 -5692 1898 1 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16.71248 12.01371 0 0 0 -5712 1904 2 0.5564 29.25832 16.59582 12.3008 0 0 0 -5713 1905 1 -1.1128 5.17074 30.00928 31.18838 0 0 0 -5714 1905 2 0.5564 5.35135 29.22535 30.65233 0 0 0 -5715 1905 2 0.5564 6.11389 30.25264 31.34428 0 0 0 -5716 1906 1 -1.1128 38.56304 1.41065 12.65189 -1 0 0 -5717 1906 2 0.5564 39.34388 1.72743 13.10994 0 0 0 -5718 1906 2 0.5564 37.89908 1.21419 13.37813 -1 0 0 -5719 1907 1 -1.1128 34.85253 11.80147 2.40038 0 0 0 -5720 1907 2 0.5564 34.14886 11.27009 2.75422 0 0 0 -5721 1907 2 0.5564 34.65704 12.73014 2.20972 0 0 0 -5722 1908 1 -1.1128 1.50299 15.28163 16.0912 0 0 0 -5723 1908 2 0.5564 0.77931 14.99415 16.63545 0 0 0 -5724 1908 2 0.5564 1.16137 15.87381 15.40695 0 0 0 -5725 1909 1 -1.1128 28.69551 16.50833 33.1357 0 0 0 -5726 1909 2 0.5564 28.18414 17.1397 33.67358 0 0 0 -5727 1909 2 0.5564 28.91635 15.64143 33.66372 0 0 0 -5728 1910 1 -1.1128 18.4694 27.90321 13.86179 0 0 0 -5729 1910 2 0.5564 18.52734 28.67298 14.40276 0 0 0 -5730 1910 2 0.5564 17.73118 27.40449 14.22993 0 0 0 -5731 1911 1 -1.1128 18.15718 31.29582 4.15892 0 0 0 -5732 1911 2 0.5564 17.45897 31.08644 3.50639 0 0 0 -5733 1911 2 0.5564 18.45305 30.48109 4.65515 0 0 0 -5734 1912 1 -1.1128 22.8525 18.74718 21.68685 0 0 0 -5735 1912 2 0.5564 22.62664 18.79963 20.75737 0 0 0 -5736 1912 2 0.5564 23.13646 19.69247 21.91108 0 0 0 -5737 1913 1 -1.1128 3.76271 30.63872 36.72672 0 0 0 -5738 1913 2 0.5564 3.08362 30.73851 37.42363 0 0 0 -5739 1913 2 0.5564 4.33519 31.44091 36.86498 0 0 0 -5740 1914 1 -1.1128 39.29679 30.77824 29.71668 0 0 0 -5741 1914 2 0.5564 0.78617 30.68221 29.55986 0 0 0 -5742 1914 2 0.5564 38.89227 30.3648 28.95982 0 0 0 -5743 1915 1 -1.1128 10.35189 13.09083 7.42006 0 0 0 -5744 1915 2 0.5564 10.93074 13.75 7.04099 0 0 0 -5745 1915 2 0.5564 9.98584 13.64211 8.16117 0 0 0 -5746 1916 1 -1.1128 2.91586 9.11065 24.80932 0 0 0 -5747 1916 2 0.5564 3.49884 9.28 24.02633 0 0 0 -5748 1916 2 0.5564 3.25196 8.29976 25.24119 0 0 0 -5749 1917 1 -1.1128 27.47237 35.11204 1.77187 0 0 0 -5750 1917 2 0.5564 27.27502 36.08728 1.71393 0 0 0 -5751 1917 2 0.5564 28.30936 35.17047 1.17993 0 0 0 -5752 1918 1 -1.1128 20.95671 35.65726 13.41139 0 0 0 -5753 1918 2 0.5564 21.07534 34.8795 12.78921 0 0 0 -5754 1918 2 0.5564 20.08251 35.53151 13.87367 0 0 0 -5755 1919 1 -1.1128 29.34018 22.59852 27.23725 0 0 0 -5756 1919 2 0.5564 29.53174 22.44873 26.29905 0 0 0 -5757 1919 2 0.5564 28.79765 21.84485 27.50747 0 0 0 -5758 1920 1 -1.1128 30.24104 17.21349 15.51506 0 0 0 -5759 1920 2 0.5564 30.71703 17.06819 16.3372 0 0 0 -5760 1920 2 0.5564 30.00073 18.16557 15.53989 0 0 0 -5761 1921 1 -1.1128 27.27506 1.5207 3.92471 0 0 0 -5762 1921 2 0.5564 27.89144 0.85928 3.50312 0 0 0 -5763 1921 2 0.5564 27.32606 2.39874 3.46847 0 0 0 -5764 1922 1 -1.1128 4.91966 3.91221 27.58918 0 0 0 -5765 1922 2 0.5564 5.06948 4.6813 28.10519 0 0 0 -5766 1922 2 0.5564 4.51113 4.24302 26.80017 0 0 0 -5767 1923 1 -1.1128 13.78047 21.54162 33.3184 0 0 0 -5768 1923 2 0.5564 13.50296 20.7067 33.63166 0 0 0 -5769 1923 2 0.5564 13.55965 22.18843 34.01075 0 0 0 -5770 1924 1 -1.1128 6.53194 20.40332 22.79213 0 0 0 -5771 1924 2 0.5564 7.49414 20.29347 22.94208 0 0 0 -5772 1924 2 0.5564 6.18226 20.94578 23.52522 0 0 0 -5773 1925 1 -1.1128 23.61753 3.7833 35.81755 0 0 0 -5774 1925 2 0.5564 22.87418 4.36126 35.5024 0 0 0 -5775 1925 2 0.5564 23.8489 3.78976 36.76645 0 0 0 -5776 1926 1 -1.1128 30.65298 21.64115 24.79554 0 0 0 -5777 1926 2 0.5564 30.44089 21.87571 23.87223 0 0 0 -5778 1926 2 0.5564 31.55724 21.32045 24.9174 0 0 0 -5779 1927 1 -1.1128 21.73921 25.96953 38.3584 0 0 0 -5780 1927 2 0.5564 20.93926 25.51072 38.02436 0 0 0 -5781 1927 2 0.5564 22.4686 25.46743 37.80888 0 0 0 -5782 1928 1 -1.1128 26.12339 26.58582 0.21246 0 0 0 -5783 1928 2 0.5564 25.44545 27.06716 0.64174 0 0 0 -5784 1928 2 0.5564 25.82036 26.53247 38.7722 0 0 0 -5785 1929 1 -1.1128 0.28535 2.23249 16.64981 0 0 0 -5786 1929 2 0.5564 39.33781 1.34363 16.54818 0 0 0 -5787 1929 2 0.5564 0.13382 2.53009 17.56133 0 0 0 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1936 2 0.5564 24.15236 22.15101 32.72765 0 0 0 -5808 1936 2 0.5564 25.165 23.33064 32.99719 0 0 0 -5809 1937 1 -1.1128 7.17196 33.50155 38.2849 0 0 0 -5810 1937 2 0.5564 7.41265 34.37296 38.51396 0 0 0 -5811 1937 2 0.5564 6.6496 33.62515 37.48218 0 0 0 -5812 1938 1 -1.1128 8.30544 10.36876 31.18919 0 0 0 -5813 1938 2 0.5564 9.17886 10.73488 31.46977 0 0 0 -5814 1938 2 0.5564 7.73654 10.94167 31.7543 0 0 0 -5815 1939 1 -1.1128 39.33072 25.68157 4.42894 0 0 0 -5816 1939 2 0.5564 38.53108 25.27845 4.76723 -1 0 0 -5817 1939 2 0.5564 0.02695 26.53059 4.87767 0 0 0 -5818 1940 1 -1.1128 3.8861 27.66883 22.97833 0 0 0 -5819 1940 2 0.5564 4.18388 26.97007 23.61052 0 0 0 -5820 1940 2 0.5564 2.93347 27.49305 22.9921 0 0 0 -5821 1941 1 -1.1128 33.49408 0.48249 14.7107 0 0 0 -5822 1941 2 0.5564 33.42081 38.97326 14.69769 0 0 0 -5823 1941 2 0.5564 33.61365 0.689 13.7737 0 0 0 -5824 1942 1 -1.1128 27.86771 0.32352 34.90632 0 0 0 -5825 1942 2 0.5564 28.36421 1.1783 34.7261 0 0 0 -5826 1942 2 0.5564 28.06442 0.07797 35.81357 0 0 0 -5827 1943 1 -1.1128 23.16652 25.00316 22.45758 0 0 0 -5828 1943 2 0.5564 23.3364 25.758 21.85326 0 0 0 -5829 1943 2 0.5564 22.45982 24.51147 22.01767 0 0 0 -5830 1944 1 -1.1128 21.00326 15.29608 25.83431 0 0 0 -5831 1944 2 0.5564 20.40756 14.8959 26.46829 0 0 0 -5832 1944 2 0.5564 20.90515 16.24418 25.97493 0 0 0 -5833 1945 1 -1.1128 1.55793 9.51061 32.03646 0 0 0 -5834 1945 2 0.5564 1.90693 9.75348 31.14233 0 0 0 -5835 1945 2 0.5564 1.88801 10.26542 32.56882 0 0 0 -5836 1946 1 -1.1128 38.15368 15.63108 19.53439 0 0 0 -5837 1946 2 0.5564 37.64096 15.53345 20.36268 0 0 0 -5838 1946 2 0.5564 38.02256 16.54992 19.27048 0 0 0 -5839 1947 1 -1.1128 28.67333 21.35665 34.24967 0 0 0 -5840 1947 2 0.5564 27.98179 21.98943 34.55068 0 0 0 -5841 1947 2 0.5564 29.34546 21.14332 34.90983 0 0 0 -5842 1948 1 -1.1128 29.69643 24.76761 23.9484 0 0 0 -5843 1948 2 0.5564 30.41225 24.1718 24.05494 0 0 0 -5844 1948 2 0.5564 29.97702 25.36783 23.25564 0 0 0 -5845 1949 1 -1.1128 32.97216 7.26025 34.88735 0 0 0 -5846 1949 2 0.5564 32.9911 7.96166 34.24927 0 0 0 -5847 1949 2 0.5564 32.59949 6.48922 34.40891 0 0 0 -5848 1950 1 -1.1128 22.78798 26.4434 15.2615 0 0 0 -5849 1950 2 0.5564 21.97783 26.32566 15.70908 0 0 0 -5850 1950 2 0.5564 23.23223 25.57615 15.20234 0 0 0 -5851 1951 1 -1.1128 14.94887 32.40195 35.72467 0 0 0 -5852 1951 2 0.5564 15.3666 31.5648 35.7914 0 0 0 -5853 1951 2 0.5564 14.00706 32.24412 35.51978 0 0 0 -5854 1952 1 -1.1128 38.13295 22.63607 37.71734 0 0 0 -5855 1952 2 0.5564 38.00402 22.19774 36.89602 0 0 0 -5856 1952 2 0.5564 38.96915 22.38531 38.13926 0 0 0 -5857 1953 1 -1.1128 33.20825 1.71935 11.80006 0 0 0 -5858 1953 2 0.5564 33.82647 2.17083 11.17728 0 0 0 -5859 1953 2 0.5564 32.45886 1.33666 11.30274 0 0 0 -5860 1954 1 -1.1128 2.255 11.78018 33.1188 0 0 0 -5861 1954 2 0.5564 1.50483 12.08508 33.5652 0 0 0 -5862 1954 2 0.5564 2.75099 12.55173 32.83123 0 0 0 -5863 1955 1 -1.1128 30.92346 26.73808 7.46487 0 0 0 -5864 1955 2 0.5564 31.8133 26.47218 7.41769 0 0 0 -5865 1955 2 0.5564 30.50022 25.87755 7.71165 0 0 0 -5866 1956 1 -1.1128 24.80157 27.47152 31.78008 0 0 0 -5867 1956 2 0.5564 25.65628 27.10856 31.28234 0 0 0 -5868 1956 2 0.5564 23.95643 27.08814 31.45102 0 0 0 -5869 1957 1 -1.1128 15.83463 8.76447 12.18671 0 0 0 -5870 1957 2 0.5564 15.56879 9.69191 12.34441 0 0 0 -5871 1957 2 0.5564 16.31541 8.91949 11.37729 0 0 0 -5872 1958 1 -1.1128 17.39592 38.86964 25.29432 0 0 0 -5873 1958 2 0.5564 18.26236 39.04195 25.57585 0 0 0 -5874 1958 2 0.5564 16.82837 39.37434 25.96307 0 0 0 -5875 1959 1 -1.1128 14.00335 27.20104 2.95888 0 0 0 -5876 1959 2 0.5564 13.06461 27.04179 2.9562 0 0 0 -5877 1959 2 0.5564 14.30193 27.83567 3.60544 0 0 0 -5878 1960 1 -1.1128 8.55797 27.86854 27.64531 0 0 0 -5879 1960 2 0.5564 9.04291 27.03087 27.28447 0 0 0 -5880 1960 2 0.5564 7.83041 28.02075 26.99434 0 0 0 -5881 1961 1 -1.1128 3.12436 2.21873 28.64274 0 0 0 -5882 1961 2 0.5564 3.78965 2.82881 28.22434 0 0 0 -5883 1961 2 0.5564 3.05742 1.43207 28.17669 0 0 0 -5884 1962 1 -1.1128 5.97185 13.88696 14.58288 0 0 0 -5885 1962 2 0.5564 6.15791 14.06524 15.5478 0 0 0 -5886 1962 2 0.5564 5.86375 14.71177 14.07557 0 0 0 -5887 1963 1 -1.1128 9.69469 25.52683 33.31506 0 0 0 -5888 1963 2 0.5564 10.37064 25.84162 33.89444 0 0 0 -5889 1963 2 0.5564 9.88449 25.83183 32.4083 0 0 0 -5890 1964 1 -1.1128 2.66902 32.67949 22.79881 0 0 0 -5891 1964 2 0.5564 2.93793 31.83441 23.11946 0 0 0 -5892 1964 2 0.5564 2.55784 33.37149 23.451 0 0 0 -5893 1965 1 -1.1128 28.70216 2.87714 33.95914 0 0 0 -5894 1965 2 0.5564 29.43005 2.81153 33.32509 0 0 0 -5895 1965 2 0.5564 28.73885 3.75579 34.17325 0 0 0 -5896 1966 1 -1.1128 31.34497 10.34477 23.26299 0 0 0 -5897 1966 2 0.5564 30.48183 10.80019 23.29399 0 0 0 -5898 1966 2 0.5564 31.10322 9.46369 22.9077 0 0 0 -5899 1967 1 -1.1128 28.87203 24.80269 7.72219 0 0 0 -5900 1967 2 0.5564 28.62942 25.08624 6.812 0 0 0 -5901 1967 2 0.5564 28.70694 23.82945 7.79856 0 0 0 -5902 1968 1 -1.1128 27.67513 25.48815 20.91606 0 0 0 -5903 1968 2 0.5564 27.3205 26.31221 21.23498 0 0 0 -5904 1968 2 0.5564 27.59447 24.90509 21.68729 0 0 0 -5905 1969 1 -1.1128 31.58387 3.52154 0.02965 0 0 0 -5906 1969 2 0.5564 31.54442 4.1282 38.76074 0 0 0 -5907 1969 2 0.5564 32.54581 3.30933 0.19706 0 0 0 -5908 1970 1 -1.1128 30.12391 36.9348 33.14562 0 0 0 -5909 1970 2 0.5564 29.3173 37.42692 32.89212 0 0 0 -5910 1970 2 0.5564 30.15554 36.86985 34.12532 0 0 0 -5911 1971 1 -1.1128 37.12547 26.00293 22.73702 0 0 0 -5912 1971 2 0.5564 37.49487 26.51041 21.99376 0 0 0 -5913 1971 2 0.5564 36.20722 26.20155 22.80101 0 0 0 -5914 1972 1 -1.1128 25.94816 10.65893 33.30465 0 0 0 -5915 1972 2 0.5564 26.37708 10.65579 32.4622 0 0 0 -5916 1972 2 0.5564 25.03583 10.62177 33.04847 0 0 0 -5917 1973 1 -1.1128 16.22708 30.70222 2.427 0 0 0 -5918 1973 2 0.5564 15.35697 31.10518 2.6973 0 0 0 -5919 1973 2 0.5564 16.39894 31.07778 1.51368 0 0 0 -5920 1974 1 -1.1128 27.8622 36.62078 30.78402 0 0 0 -5921 1974 2 0.5564 27.26969 36.3179 30.0714 0 0 0 -5922 1974 2 0.5564 28.67558 36.74774 30.29919 0 0 0 -5923 1975 1 -1.1128 17.53747 21.53867 11.55735 0 0 0 -5924 1975 2 0.5564 18.41597 21.73792 11.19343 0 0 0 -5925 1975 2 0.5564 17.53657 20.73256 12.25851 0 0 0 -5926 1976 1 -1.1128 23.66424 14.33341 25.46386 0 0 0 -5927 1976 2 0.5564 22.89041 14.65971 25.91053 0 0 0 -5928 1976 2 0.5564 24.40078 14.90209 25.7527 0 0 0 -5929 1977 1 -1.1128 0.78938 32.79722 35.99284 0 0 0 -5930 1977 2 0.5564 0.89761 31.99627 35.47777 0 0 0 -5931 1977 2 0.5564 0.57934 32.5196 36.87754 0 0 0 -5932 1978 1 -1.1128 32.28075 30.32901 11.82679 0 0 0 -5933 1978 2 0.5564 32.77016 31.02326 11.40453 0 0 0 -5934 1978 2 0.5564 32.39532 29.5477 11.24246 0 0 0 -5935 1979 1 -1.1128 7.88842 13.07366 35.33958 0 0 0 -5936 1979 2 0.5564 8.01133 13.03478 36.27149 0 0 0 -5937 1979 2 0.5564 7.65112 14.02249 35.36268 0 0 0 -5938 1980 1 -1.1128 4.38552 9.72453 22.69751 0 0 0 -5939 1980 2 0.5564 5.21483 9.2342 22.82494 0 0 0 -5940 1980 2 0.5564 4.53955 10.67771 22.39403 0 0 0 -5941 1981 1 -1.1128 23.8435 2.33929 6.52086 0 0 0 -5942 1981 2 0.5564 23.20408 1.71819 6.92029 0 0 0 -5943 1981 2 0.5564 24.62039 1.78966 6.53336 0 0 0 -5944 1982 1 -1.1128 32.3338 35.55695 8.47145 0 0 0 -5945 1982 2 0.5564 31.91907 34.71294 8.73801 0 0 0 -5946 1982 2 0.5564 33.16671 35.79467 8.96477 0 0 0 -5947 1983 1 -1.1128 16.82234 2.69887 25.47429 0 0 0 -5948 1983 2 0.5564 16.08339 3.25677 25.21203 0 0 0 -5949 1983 2 0.5564 17.3012 2.4644 24.64879 0 0 0 -5950 1984 1 -1.1128 19.70603 6.58403 5.67024 0 0 0 -5951 1984 2 0.5564 20.1788 7.39403 5.69047 0 0 0 -5952 1984 2 0.5564 20.14888 6.13389 6.37333 0 0 0 -5953 1985 1 -1.1128 11.5922 38.06879 9.17483 0 0 0 -5954 1985 2 0.5564 11.64052 38.22181 8.17762 0 0 0 -5955 1985 2 0.5564 10.64062 37.96538 9.34566 0 0 0 -5956 1986 1 -1.1128 29.07793 34.47675 27.17213 0 0 0 -5957 1986 2 0.5564 29.90014 34.2141 26.80433 0 0 0 -5958 1986 2 0.5564 28.78612 33.69231 27.66355 0 0 0 -5959 1987 1 -1.1128 2.38757 18.35305 31.92271 0 0 0 -5960 1987 2 0.5564 2.22363 17.42254 31.58365 0 0 0 -5961 1987 2 0.5564 3.2954 18.62375 32.01353 0 0 0 -5962 1988 1 -1.1128 34.48116 29.01874 10.21534 0 0 0 -5963 1988 2 0.5564 34.60325 28.11778 10.66374 0 0 0 -5964 1988 2 0.5564 35.37897 29.33954 9.83518 0 0 0 -5965 1989 1 -1.1128 23.86213 30.96526 8.92363 0 0 0 -5966 1989 2 0.5564 23.53508 31.82805 8.56625 0 0 0 -5967 1989 2 0.5564 24.31356 31.24793 9.71305 0 0 0 -5968 1990 1 -1.1128 15.51247 35.00283 29.52199 0 0 0 -5969 1990 2 0.5564 15.00891 35.82519 29.28112 0 0 0 -5970 1990 2 0.5564 15.08981 34.25122 29.10918 0 0 0 -5971 1991 1 -1.1128 16.7273 18.48326 23.67192 0 0 0 -5972 1991 2 0.5564 17.56827 18.44878 23.12864 0 0 0 -5973 1991 2 0.5564 16.06621 18.18374 22.96482 0 0 0 -5974 1992 1 -1.1128 25.13061 24.89204 24.7767 0 0 0 -5975 1992 2 0.5564 25.49642 24.31086 24.05284 0 0 0 -5976 1992 2 0.5564 24.15601 24.89872 24.68325 0 0 0 -5977 1993 1 -1.1128 36.30594 37.73809 32.60577 0 0 0 -5978 1993 2 0.5564 35.65984 37.41065 33.19844 0 0 0 -5979 1993 2 0.5564 35.68665 38.18992 31.94983 0 0 0 -5980 1994 1 -1.1128 35.07938 3.46918 10.69379 0 0 0 -5981 1994 2 0.5564 36.00211 3.37818 10.92419 0 0 0 -5982 1994 2 0.5564 34.83465 4.219 11.25016 0 0 0 -5983 1995 1 -1.1128 5.95493 11.01128 35.56486 0 0 0 -5984 1995 2 0.5564 6.41538 10.14199 35.49582 0 0 0 -5985 1995 2 0.5564 6.52351 11.75114 35.31168 0 0 0 -5986 1996 1 -1.1128 13.1383 17.6979 5.23558 0 0 0 -5987 1996 2 0.5564 13.86366 17.07911 5.23031 0 0 0 -5988 1996 2 0.5564 12.44124 17.24314 5.7473 0 0 0 -5989 1997 1 -1.1128 16.1576 31.18366 23.21305 0 0 0 -5990 1997 2 0.5564 15.88359 30.28255 22.91581 0 0 0 -5991 1997 2 0.5564 15.60808 31.83064 22.76032 0 0 0 -5992 1998 1 -1.1128 18.47693 35.94371 15.23541 0 0 0 -5993 1998 2 0.5564 17.98609 35.14394 14.88032 0 0 0 -5994 1998 2 0.5564 18.0516 36.40222 15.96863 0 0 0 -5995 1999 1 -1.1128 22.64699 11.66001 29.52333 0 0 0 -5996 1999 2 0.5564 22.06681 11.84943 28.75725 0 0 0 -5997 1999 2 0.5564 22.13054 12.03539 30.24372 0 0 0 -5998 2000 1 -1.1128 20.58137 12.63961 23.18117 0 0 0 -5999 2000 2 0.5564 21.52401 12.80755 23.1252 0 0 0 -6000 2000 2 0.5564 20.41181 12.08273 22.3733 0 0 0 -6001 2001 1 -1.1128 0.15798 12.69382 34.44536 0 0 0 -6002 2001 2 0.5564 38.59998 12.69157 34.34953 0 0 0 -6003 2001 2 0.5564 0.40603 13.51632 34.89107 -1 0 0 -6004 2002 1 -1.1128 32.30736 35.24857 24.51656 0 0 0 -6005 2002 2 0.5564 32.78722 34.49783 24.09855 0 0 0 -6006 2002 2 0.5564 31.92507 34.94644 25.35044 0 0 0 -6007 2003 1 -1.1128 34.04994 30.31289 2.09153 0 0 0 -6008 2003 2 0.5564 33.92977 30.21761 3.04222 0 0 0 -6009 2003 2 0.5564 34.65327 29.64945 1.66188 0 0 0 -6010 2004 1 -1.1128 34.42495 29.01681 22.83705 0 0 0 -6011 2004 2 0.5564 34.53572 28.86315 21.86438 0 0 0 -6012 2004 2 0.5564 34.63573 28.22253 23.31263 0 0 0 -6013 2005 1 -1.1128 20.96115 7.64256 33.91871 0 0 0 -6014 2005 2 0.5564 21.1659 8.4232 33.46426 0 0 0 -6015 2005 2 0.5564 21.44897 6.84215 33.68904 0 0 0 -6016 2006 1 -1.1128 20.62321 4.02637 16.05421 0 0 0 -6017 2006 2 0.5564 19.97167 3.57329 15.48182 0 0 0 -6018 2006 2 0.5564 20.13088 4.73164 16.52932 0 0 0 -6019 2007 1 -1.1128 26.9069 34.07916 32.54738 0 0 0 -6020 2007 2 0.5564 27.1195 34.83701 31.91532 0 0 0 -6021 2007 2 0.5564 27.63708 33.45704 32.5496 0 0 0 -6022 2008 1 -1.1128 17.50918 19.62911 16.24159 0 0 0 -6023 2008 2 0.5564 17.12765 20.28674 16.82652 0 0 0 -6024 2008 2 0.5564 17.13085 18.72051 16.49939 0 0 0 -6025 2009 1 -1.1128 31.48934 1.49505 33.74419 0 0 0 -6026 2009 2 0.5564 31.31524 0.61697 33.32962 0 0 0 -6027 2009 2 0.5564 31.31867 1.30375 34.68498 0 0 0 -6028 2010 1 -1.1128 29.31528 28.77667 8.99417 0 0 0 -6029 2010 2 0.5564 29.42445 29.60003 8.57091 0 0 0 -6030 2010 2 0.5564 29.5434 28.09737 8.2781 0 0 0 -6031 2011 1 -1.1128 0.36658 9.01843 27.65378 -1 0 0 -6032 2011 2 0.5564 1.10732 9.5231 28.14398 0 0 0 -6033 2011 2 0.5564 39.32995 9.73574 27.2596 0 0 0 -6034 2012 1 -1.1128 4.48149 11.93512 11.31717 0 0 0 -6035 2012 2 0.5564 4.00928 12.32336 12.07745 0 0 0 -6036 2012 2 0.5564 3.77763 11.73616 10.73267 0 0 0 -6037 2013 1 -1.1128 16.12936 19.75687 35.62672 0 0 0 -6038 2013 2 0.5564 16.18577 20.56343 36.1774 0 0 0 -6039 2013 2 0.5564 16.30017 19.99132 34.71585 0 0 0 -6040 2014 1 -1.1128 29.6157 38.39939 1.1166 0 0 0 -6041 2014 2 0.5564 29.56484 37.39624 1.08675 0 0 0 -6042 2014 2 0.5564 30.38633 38.55038 1.68549 0 -1 0 -6043 2015 1 -1.1128 17.4194 7.75549 31.75321 0 0 0 -6044 2015 2 0.5564 18.35513 7.64167 31.4471 0 0 0 -6045 2015 2 0.5564 16.91363 6.87888 31.74891 0 0 0 -6046 2016 1 -1.1128 20.13303 27.00247 16.12032 0 0 0 -6047 2016 2 0.5564 19.73155 27.18802 15.26976 0 0 0 -6048 2016 2 0.5564 19.45889 26.47711 16.57217 0 0 0 -6049 2017 1 -1.1128 2.69791 37.31773 8.20328 0 0 0 -6050 2017 2 0.5564 2.38966 36.60094 8.79008 0 0 0 -6051 2017 2 0.5564 2.03362 37.5029 7.51399 0 0 0 -6052 2018 1 -1.1128 6.61699 28.17954 25.65692 0 0 0 -6053 2018 2 0.5564 6.63464 29.02879 25.18424 0 0 0 -6054 2018 2 0.5564 5.69141 27.84786 25.68873 0 0 0 -6055 2019 1 -1.1128 39.4277 5.59045 2.71165 -1 0 0 -6056 2019 2 0.5564 0.87475 5.7497 2.9821 0 0 0 -6057 2019 2 0.5564 39.06711 6.48151 2.5914 -1 0 0 -6058 2020 1 -1.1128 30.69372 1.21065 17.55382 0 0 0 -6059 2020 2 0.5564 30.05414 1.72362 18.0946 0 0 0 -6060 2020 2 0.5564 31.60456 1.49698 17.59049 0 0 0 -6061 2021 1 -1.1128 23.99805 1.04575 35.50464 0 0 0 -6062 2021 2 0.5564 24.39287 0.74675 34.69513 0 0 0 -6063 2021 2 0.5564 24.06894 2.04456 35.50378 0 0 0 -6064 2022 1 -1.1128 13.90751 21.25353 17.68291 0 0 0 -6065 2022 2 0.5564 13.19825 21.40458 18.30667 0 0 0 -6066 2022 2 0.5564 14.7517 21.66789 17.94671 0 0 0 -6067 2023 1 -1.1128 17.69707 6.16466 0.70922 0 0 -1 -6068 2023 2 0.5564 18.03738 5.98444 1.58743 0 0 0 -6069 2023 2 0.5564 18.50349 6.23012 0.206 0 0 -1 -6070 2024 1 -1.1128 29.4852 4.90319 19.28332 0 0 0 -6071 2024 2 0.5564 29.15865 4.00535 19.29585 0 0 0 -6072 2024 2 0.5564 30.42139 4.8987 18.97353 0 0 0 -6073 2025 1 -1.1128 3.76633 23.86368 35.94695 0 0 0 -6074 2025 2 0.5564 4.64983 23.57151 36.27169 0 0 0 -6075 2025 2 0.5564 4.00317 24.61737 35.37622 0 0 0 -6076 2026 1 -1.1128 32.02332 23.4176 28.26026 0 0 0 -6077 2026 2 0.5564 31.11683 23.15833 27.91946 0 0 0 -6078 2026 2 0.5564 31.77923 23.72137 29.16728 0 0 0 -6079 2027 1 -1.1128 7.20401 18.85215 34.68399 0 0 0 -6080 2027 2 0.5564 6.55921 19.2265 34.04073 0 0 0 -6081 2027 2 0.5564 6.74622 17.99877 34.86833 0 0 0 -6082 2028 1 -1.1128 0.95577 13.50703 12.27262 0 0 0 -6083 2028 2 0.5564 1.44972 12.69558 12.57595 0 0 0 -6084 2028 2 0.5564 0.85239 13.44245 11.31375 0 0 0 -6085 2029 1 -1.1128 20.9459 28.85477 32.17083 0 0 0 -6086 2029 2 0.5564 20.89555 29.85561 32.19819 0 0 0 -6087 2029 2 0.5564 21.20982 28.53907 33.07412 0 0 0 -6088 2030 1 -1.1128 20.5508 35.62382 19.59792 0 0 0 -6089 2030 2 0.5564 20.02161 35.97661 20.33727 0 0 0 -6090 2030 2 0.5564 20.21864 35.9768 18.74675 0 0 0 -6091 2031 1 -1.1128 23.48121 5.63342 29.93369 0 0 0 -6092 2031 2 0.5564 23.79941 6.31301 30.56834 0 0 0 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1 -1.1128 19.23717 36.94945 21.52959 0 0 0 -6113 2038 2 0.5564 20.05657 37.41431 21.7447 0 0 0 -6114 2038 2 0.5564 19.15192 36.22323 22.19943 0 0 0 -6115 2039 1 -1.1128 14.28919 15.20475 11.01306 0 0 0 -6116 2039 2 0.5564 14.20195 16.03988 11.5076 0 0 0 -6117 2039 2 0.5564 15.23672 15.0298 11.13158 0 0 0 -6118 2040 1 -1.1128 14.21025 13.90541 16.02023 0 0 0 -6119 2040 2 0.5564 14.50379 14.55703 16.71365 0 0 0 -6120 2040 2 0.5564 14.01973 14.62788 15.33469 0 0 0 -6121 2041 1 -1.1128 10.73746 39.26673 30.16466 0 0 0 -6122 2041 2 0.5564 11.61418 38.94547 30.38198 0 0 0 -6123 2041 2 0.5564 10.75887 39.19415 29.21562 0 0 0 -6124 2042 1 -1.1128 10.6114 7.14935 22.99192 0 0 0 -6125 2042 2 0.5564 10.69873 7.30151 22.05266 0 0 0 -6126 2042 2 0.5564 11.52523 7.16126 23.38514 0 0 0 -6127 2043 1 -1.1128 0.60088 7.16178 34.81955 0 0 0 -6128 2043 2 0.5564 0.83432 6.26985 34.63711 0 0 0 -6129 2043 2 0.5564 1.1314 7.70731 35.41647 0 0 0 -6130 2044 1 -1.1128 4.0552 23.19247 4.22166 0 0 0 -6131 2044 2 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6141 -2048 1 6143 6142 6144 diff --git a/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 b/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 deleted file mode 100644 index badd7744f3b..00000000000 --- a/examples/PACKAGES/mbx/2048h2o/log.24Sep25.2048h2o.g++.1 +++ /dev/null @@ -1,317 +0,0 @@ -LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (0 0 0) to (39.461426 39.461426 39.461426) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6144 atoms - reading velocities ... - 6144 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (0 0 0) to (39.461426 39.461426 39.461426) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 4096 bonds - reading angles ... - 2048 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.126 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 21.51 | 21.51 | 21.51 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -13918.204 5456.7126 -19374.917 -15015.24 0.99702167 39.461426 39.461426 39.461426 61449.496 -1562.5265 -1111.7407 -998.11438 -1224.1272 - 1 0.5 298.30034 -13918.381 5462.2121 -19380.594 -14934.63 0.99702178 39.461425 39.461425 39.461425 61449.489 -1570.7743 -1154.1276 -677.04235 -1133.9814 - 2 1 298.56314 -13918.326 5467.0243 -19385.351 -14765.283 0.9970221 39.46142 39.46142 39.46142 61449.469 -1441.0177 -1125.7268 -268.48725 -945.07725 - 3 1.5 298.80584 -13918.198 5471.4685 -19389.667 -14527.626 0.9970226 39.461414 39.461414 39.461414 61449.439 -1178.7998 -1015.9284 154.63624 -680.03066 - 4 2 299.11139 -13918.218 5477.0633 -19395.282 -14252.355 0.99702322 39.461406 39.461406 39.461406 61449.4 -807.63507 -823.31087 512.40626 -372.84656 - 5 2.5 299.4756 -13918.386 5483.7325 -19402.119 -13973.88 0.99702391 39.461396 39.461396 39.461396 61449.358 -369.71915 -557.20818 741.1605 -61.92228 - 6 3 299.80556 -13918.489 5489.7744 -19408.264 -13725.909 0.99702461 39.461387 39.461387 39.461387 61449.315 78.931201 -241.335 807.07979 214.892 - 7 3.5 300.05802 -13918.413 5494.3973 -19412.81 -13539.203 0.99702527 39.461378 39.461378 39.461378 61449.274 480.90117 81.873181 706.65476 423.14304 - 8 4 300.31819 -13918.266 5499.1613 -19417.428 -13438.763 0.99702585 39.461371 39.461371 39.461371 61449.238 791.50378 353.44429 460.22119 535.05642 - 9 4.5 300.72323 -13918.224 5506.5779 -19424.802 -13439.077 0.99702634 39.461364 39.461364 39.461364 61449.208 985.81859 513.12245 105.03623 534.65909 - 10 5 301.32163 -13918.417 5517.5354 -19435.952 -13539.769 0.99702673 39.461359 39.461359 39.461359 61449.184 1054.5914 523.20226 -310.24385 422.51661 - 11 5.5 301.96697 -13918.857 5529.3523 -19448.209 -13724.352 0.99702703 39.461355 39.461355 39.461355 61449.165 996.59609 385.61362 -731.09229 217.03914 - 12 6 302.33011 -13919.285 5536.0017 -19455.286 -13963.133 0.9970273 39.461352 39.461352 39.461352 61449.148 818.1404 138.84969 -1103.7767 -48.92886 - 13 6.5 302.10595 -13919.315 5531.8971 -19451.212 -14221.11 0.99702758 39.461348 39.461348 39.461348 61449.131 537.96531 -164.29946 -1383.9469 -336.76035 - 14 7 301.28852 -13918.872 5516.929 -19435.801 -14467.361 0.99702792 39.461343 39.461343 39.461343 61449.11 188.70291 -480.96057 -1543.8471 -612.0349 - 15 7.5 300.21925 -13918.322 5497.3495 -19415.671 -14679.132 0.99702838 39.461337 39.461337 39.461337 61449.082 -187.11656 -787.76983 -1571.9822 -848.95621 - 16 8 299.32535 -13918.087 5480.9813 -19399.068 -14839.186 0.99702899 39.461329 39.461329 39.461329 61449.045 -543.64565 -1073.263 -1466.5406 -1027.8164 - 17 8.5 298.81074 -13918.24 5471.5582 -19389.798 -14931.467 0.99702978 39.461319 39.461319 39.461319 61448.996 -836.86954 -1323.4375 -1231.548 -1130.6183 - 18 9 298.59411 -13918.503 5467.5914 -19386.094 -14941.368 0.99703079 39.461306 39.461306 39.461306 61448.934 -1028.0816 -1514.1646 -881.87621 -1141.3741 - 19 9.5 298.49601 -13918.64 5465.7951 -19384.435 -14860.794 0.99703201 39.46129 39.46129 39.46129 61448.858 -1088.0829 -1614.379 -451.4774 -1051.3131 - 20 10 298.41522 -13918.668 5464.3157 -19382.983 -14693.042 0.99703342 39.461271 39.461271 39.461271 61448.772 -1003.499 -1594.4125 5.6232569 -864.0961 - 21 10.5 298.347 -13918.65 5463.0666 -19381.717 -14453.814 0.99703499 39.46125 39.46125 39.46125 61448.675 -782.01052 -1435.4041 425.90178 -597.17094 - 22 11 298.33946 -13918.624 5462.9284 -19381.553 -14169.277 0.99703667 39.461228 39.461228 39.461228 61448.571 -453.75579 -1138.3981 753.06682 -279.69568 - 23 11.5 298.44899 -13918.682 5464.9341 -19383.616 -13872.469 0.9970384 39.461205 39.461205 39.461205 61448.464 -67.322281 -728.68226 950.70583 51.567097 - 24 12 298.67236 -13918.883 5469.0243 -19387.908 -13598.095 0.99704013 39.461182 39.461182 39.461182 61448.358 320.84507 -251.73932 1004.7703 357.95869 - 25 12.5 298.90951 -13919.138 5473.3667 -19392.505 -13377.661 0.99704178 39.461161 39.461161 39.461161 61448.256 660.14026 234.88257 917.63587 604.21957 - 26 13 299.033 -13919.251 5475.6279 -19394.879 -13236.764 0.99704333 39.46114 39.46114 39.46114 61448.161 914.84305 669.06225 700.8019 761.56907 - 27 13.5 299.02395 -13919.136 5475.4623 -19394.598 -13194.089 0.99704473 39.461122 39.461122 39.461122 61448.074 1062.4237 992.15034 372.61235 809.06212 - 28 14 299.01642 -13918.996 5475.3244 -19394.32 -13259.551 0.99704599 39.461105 39.461105 39.461105 61447.997 1085.5321 1160.048 -38.003422 735.8589 - 29 14.5 299.14766 -13919.106 5477.7276 -19396.834 -13430.082 0.99704711 39.46109 39.46109 39.46109 61447.928 969.19099 1154.2308 -486.34666 545.69172 - 30 15 299.37071 -13919.433 5481.8118 -19401.245 -13686.444 0.99704813 39.461077 39.461077 39.461077 61447.865 708.06636 985.51305 -913.61655 259.98762 - 31 15.5 299.47534 -13919.679 5483.7277 -19403.407 -13995.657 0.9970491 39.461064 39.461064 39.461064 61447.805 317.28892 687.8067 -1259.4424 -84.782266 - 32 16 299.29515 -13919.642 5480.4283 -19400.07 -14318.444 0.99705009 39.461051 39.461051 39.461051 61447.744 -162.90433 305.24967 -1477.3935 -445.01607 - 33 16.5 298.86068 -13919.404 5472.4726 -19391.876 -14616.647 0.99705116 39.461037 39.461037 39.461037 61447.678 -671.55151 -120.36835 -1542.2067 -778.04217 - 34 17 298.35195 -13919.199 5463.1573 -19382.356 -14857.207 0.99705238 39.461021 39.461021 39.461021 61447.603 -1137.2804 -554.39528 -1448.4494 -1046.7083 - 35 17.5 297.93964 -13919.138 5455.6074 -19374.746 -15013.626 0.99705378 39.461002 39.461002 39.461002 61447.516 -1492.3423 -963.29769 -1208.3294 -1221.3231 - 36 18 297.69783 -13919.175 5451.1796 -19370.355 -15067.597 0.99705542 39.460981 39.460981 39.460981 61447.416 -1686.4455 -1305.6153 -852.46915 -1281.51 - 37 18.5 297.62037 -13919.286 5449.7611 -19369.047 -15011.756 0.99705728 39.460956 39.460956 39.460956 61447.301 -1695.6579 -1531.8487 -429.72032 -1219.0756 - 38 19 297.6447 -13919.452 5450.2067 -19369.659 -14851.378 0.99705938 39.460928 39.460928 39.460928 61447.172 -1523.1549 -1596.4526 -0.17875605 -1039.9287 - 39 19.5 297.68566 -13919.538 5450.9568 -19370.495 -14604.79 0.99706166 39.460898 39.460898 39.460898 61447.031 -1194.8092 -1476.7014 377.50383 -764.66893 - 40 20 297.72701 -13919.457 5451.7139 -19371.171 -14302.96 0.99706408 39.460866 39.460866 39.460866 61446.882 -754.87142 -1186.9542 657.97471 -427.95031 - 41 20.5 297.87198 -13919.331 5454.3685 -19373.699 -13986.291 0.99706659 39.460833 39.460833 39.460833 61446.727 -261.11795 -777.5824 814.53731 -74.721016 - 42 21 298.25177 -13919.374 5461.3228 -19380.697 -13697.278 0.99706911 39.4608 39.4608 39.4608 61446.572 224.60943 -318.63519 837.53761 247.83729 - 43 21.5 298.8682 -13919.68 5472.6103 -19392.291 -13471.868 0.99707158 39.460768 39.460768 39.460768 61446.42 650.52688 118.93515 729.68804 499.71669 - 44 22 299.53023 -13920.098 5484.7328 -19404.83 -13333.486 0.99707396 39.460736 39.460736 39.460736 61446.273 986.5809 474.06859 503.16675 654.60541 - 45 22.5 299.96787 -13920.362 5492.7465 -19413.109 -13292.379 0.99707622 39.460706 39.460706 39.460706 61446.134 1224.0091 699.0128 179.29912 700.77368 - 46 23 300.02043 -13920.388 5493.7089 -19414.097 -13348.65 0.99707835 39.460678 39.460678 39.460678 61446.003 1361.4218 763.19126 -210.58364 638.00982 - 47 23.5 299.71273 -13920.257 5488.0746 -19408.331 -13494.712 0.99708036 39.460652 39.460652 39.460652 61445.879 1389.5693 660.42996 -625.38379 474.87181 - 48 24 299.2068 -13920.044 5478.8104 -19398.854 -13715.874 0.99708229 39.460626 39.460626 39.460626 61445.76 1289.4631 413.68985 -1019.6452 227.83593 - 49 24.5 298.7277 -13919.846 5470.0377 -19389.884 -13990.472 0.99708417 39.460601 39.460601 39.460601 61445.644 1047.5135 69.750485 -1353.7038 -78.813265 - 50 25 298.4705 -13919.813 5465.328 -19385.141 -14289.922 0.99708607 39.460576 39.460576 39.460576 61445.527 675.59737 -314.28038 -1600.3555 -413.01283 - 51 25.5 298.48571 -13920.031 5465.6065 -19385.637 -14579.373 0.99708805 39.46055 39.46055 39.46055 61445.405 220.36027 -685.26048 -1742.4257 -735.77531 - 52 26 298.62419 -13920.393 5468.1422 -19388.535 -14820.739 0.99709016 39.460522 39.460522 39.460522 61445.275 -244.38388 -1001.8012 -1767.9759 -1004.7203 - 53 26.5 298.63467 -13920.61 5468.334 -19388.944 -14979.292 0.99709245 39.460492 39.460492 39.460492 61445.134 -638.22398 -1233.147 -1672.872 -1181.4143 - 54 27 298.37805 -13920.522 5463.6351 -19384.157 -15032.009 0.99709496 39.460459 39.460459 39.460459 61444.979 -898.9508 -1353.3875 -1468.6931 -1240.3438 - 55 27.5 297.94128 -13920.322 5455.6374 -19375.96 -14972.58 0.99709771 39.460423 39.460423 39.460423 61444.81 -998.85499 -1338.5188 -1185.3798 -1174.2512 - 56 28 297.51118 -13920.288 5447.7618 -19368.05 -14810.207 0.99710066 39.460384 39.460384 39.460384 61444.627 -944.02074 -1171.7012 -863.56072 -993.09421 - 57 28.5 297.18737 -13920.392 5441.8325 -19362.225 -14565.259 0.99710381 39.460342 39.460342 39.460342 61444.434 -760.81597 -855.63164 -542.4548 -719.63414 - 58 29 296.98255 -13920.418 5438.0819 -19358.5 -14266.743 0.99710708 39.460299 39.460299 39.460299 61444.232 -483.32243 -423.23951 -252.87711 -386.47969 - 59 29.5 296.94858 -13920.34 5437.46 -19357.8 -13950.857 0.99711042 39.460255 39.460255 39.460255 61444.026 -148.3352 64.402966 -18.233314 -34.055183 - 60 30 297.191 -13920.354 5441.899 -19362.253 -13656.697 0.99711378 39.460211 39.460211 39.460211 61443.82 206.8722 534.4027 141.41052 294.22847 - 61 30.5 297.73514 -13920.614 5451.8628 -19372.477 -13418.96 0.99711707 39.460167 39.460167 39.460167 61443.616 549.08418 922.74925 207.63912 559.82418 - 62 31 298.42207 -13921.039 5464.4413 -19385.48 -13261.816 0.99712027 39.460125 39.460125 39.460125 61443.419 853.45292 1186.7336 166.81181 735.66612 - 63 31.5 298.96762 -13921.416 5474.4307 -19395.847 -13197.127 0.99712333 39.460085 39.460085 39.460085 61443.231 1102.0658 1305.8134 16.964692 808.2813 - 64 32 299.11951 -13921.615 5477.212 -19398.827 -13226.532 0.99712624 39.460046 39.460046 39.460046 61443.052 1275.9053 1277.0283 -225.86712 775.68884 - 65 32.5 298.7799 -13921.548 5470.9934 -19392.542 -13344.141 0.997129 39.46001 39.46001 39.46001 61442.881 1348.641 1112.3433 -527.87597 644.36946 - 66 33 298.08427 -13921.134 5458.2556 -19379.39 -13538.751 0.99713165 39.459975 39.459975 39.459975 61442.718 1290.6596 836.69203 -847.16209 426.72984 - 67 33.5 297.42347 -13920.582 5446.1558 -19366.738 -13794.674 0.99713422 39.459941 39.459941 39.459941 61442.56 1083.0101 483.72419 -1145.2041 140.51009 - 68 34 297.24515 -13920.438 5442.8905 -19363.328 -14088.924 0.99713677 39.459908 39.459908 39.459908 61442.403 733.81792 91.469033 -1389.3692 -188.0274 - 69 34.5 297.66381 -13920.962 5450.5566 -19371.519 -14386.189 0.99713935 39.459874 39.459874 39.459874 61442.244 287.66707 -298.98543 -1546.235 -519.18446 - 70 35 298.29263 -13921.746 5462.0709 -19383.817 -14640.433 0.99714202 39.459838 39.459838 39.459838 61442.079 -181.68185 -644.48216 -1579.9681 -802.04405 - 71 35.5 298.54749 -13922.145 5466.7377 -19388.883 -14806.877 0.99714485 39.459801 39.459801 39.459801 61441.905 -594.33516 -903.781 -1463.9318 -987.34932 - 72 36 298.12916 -13921.92 5459.0777 -19380.998 -14857.162 0.99714785 39.459761 39.459761 39.459761 61441.72 -890.78118 -1043.7567 -1196.6268 -1043.7216 - 73 36.5 297.21946 -13921.401 5442.42 -19363.821 -14787.467 0.99715105 39.459719 39.459719 39.459719 61441.523 -1046.2648 -1045.8238 -807.48666 -966.52509 - 74 37 296.25467 -13921.089 5424.7537 -19345.843 -14615.535 0.99715442 39.459675 39.459675 39.459675 61441.315 -1066.5458 -910.34345 -348.11481 -775.00136 - 75 37.5 295.56166 -13921.12 5412.064 -19333.184 -14371.591 0.99715794 39.459628 39.459628 39.459628 61441.098 -972.7219 -658.34144 122.88101 -502.72744 - 76 38 295.23241 -13921.238 5406.0349 -19327.273 -14091.307 0.99716155 39.459581 39.459581 39.459581 61440.876 -790.08459 -329.87949 550.57127 -189.79761 - 77 38.5 295.26837 -13921.26 5406.6934 -19327.953 -13812.662 0.9971652 39.459533 39.459533 39.459533 61440.651 -545.66843 22.125258 887.13263 121.19649 - 78 39 295.69987 -13921.312 5414.5946 -19335.907 -13572.557 0.99716882 39.459485 39.459485 39.459485 61440.428 -268.4639 342.69153 1093.4202 389.21594 - 79 39.5 296.51027 -13921.579 5429.4339 -19351.013 -13400.715 0.99717238 39.459438 39.459438 39.459438 61440.209 13.04803 587.24995 1143.5851 581.29436 - 80 40 297.51969 -13922.009 5447.9176 -19369.927 -13313.879 0.99717582 39.459392 39.459392 39.459392 61439.996 274.0899 729.61717 1032.3545 678.6872 - 81 40.5 298.41769 -13922.422 5464.3609 -19386.783 -13314.623 0.99717914 39.459349 39.459349 39.459349 61439.792 494.09412 761.60091 779.26259 678.31921 - 82 41 298.89431 -13922.718 5473.0884 -19395.807 -13394.255 0.99718234 39.459306 39.459306 39.459306 61439.595 655.52882 687.64521 426.16848 589.78084 - 83 41.5 298.74715 -13922.776 5470.3937 -19393.17 -13537.26 0.99718542 39.459266 39.459266 39.459266 61439.405 743.12269 519.96617 27.65681 430.24856 - 84 42 297.99929 -13922.387 5456.6995 -19379.086 -13726.505 0.99718843 39.459226 39.459226 39.459226 61439.219 743.60402 276.18832 -363.95891 218.61114 - 85 42.5 297.02667 -13921.606 5438.8898 -19360.496 -13947.386 0.9971914 39.459187 39.459187 39.459187 61439.036 646.10968 -20.963747 -711.45807 -28.770715 - 86 43 296.46393 -13921.014 5428.5854 -19349.599 -14186.697 0.99719437 39.459148 39.459148 39.459148 61438.853 446.42424 -342.8815 -993.08562 -296.51429 - 87 43.5 296.76535 -13921.216 5434.1048 -19355.321 -14425.134 0.9971974 39.459108 39.459108 39.459108 61438.667 156.52385 -653.50866 -1190.2015 -562.39545 - 88 44 297.78321 -13922.11 5452.7429 -19374.853 -14631.558 0.99720053 39.459066 39.459066 39.459066 61438.474 -187.18507 -911.13585 -1277.0188 -791.7799 - 89 44.5 298.85417 -13922.952 5472.3534 -19395.306 -14768.441 0.99720381 39.459023 39.459023 39.459023 61438.272 -527.48852 -1076.837 -1226.5059 -943.61047 - 90 45 299.34059 -13923.163 5481.2603 -19404.424 -14806.898 0.99720726 39.458978 39.458978 39.458978 61438.059 -805.42574 -1125.5459 -1027.9247 -986.29878 - 91 45.5 299.07248 -13922.835 5476.3509 -19399.186 -14739.161 0.9972109 39.45893 39.45893 39.45893 61437.835 -982.40227 -1051.3669 -699.44265 -911.0706 - 92 46 298.31626 -13922.427 5462.5037 -19384.93 -14579.939 0.9972147 39.45888 39.45888 39.45888 61437.601 -1050.107 -865.18242 -286.19292 -733.82746 - 93 46.5 297.45711 -13922.181 5446.7717 -19368.952 -14358.969 0.99721864 39.458828 39.458828 39.458828 61437.358 -1024.3927 -590.72386 152.65771 -487.48627 - 94 47 296.79522 -13922.014 5434.6518 -19356.666 -14112.523 0.99722266 39.458775 39.458775 39.458775 61437.11 -931.56395 -263.61729 557.31497 -212.62209 - 95 47.5 296.55655 -13921.867 5430.2814 -19352.149 -13877.561 0.99722673 39.458721 39.458721 39.458721 61436.86 -796.02945 68.899476 875.47638 49.448801 - 96 48 296.90793 -13921.903 5436.7156 -19358.618 -13686.245 0.99723079 39.458667 39.458667 39.458667 61436.61 -633.02976 355.79453 1066.2772 263.01399 - 97 48.5 297.83976 -13922.314 5453.7785 -19376.092 -13559.764 0.9972348 39.458615 39.458615 39.458615 61436.363 -447.5525 557.34432 1104.1193 404.63705 - 98 49 299.04737 -13922.997 5475.8912 -19398.889 -13504.307 0.99723873 39.458563 39.458563 39.458563 61436.121 -239.53393 656.48168 984.94437 467.29737 - 99 49.5 300.0265 -13923.555 5493.8201 -19417.376 -13513.176 0.99724258 39.458512 39.458512 39.458512 61435.883 -13.639278 656.59321 731.11547 458.02313 - 100 50 300.37026 -13923.682 5500.1148 -19423.797 -13574.445 0.99724634 39.458462 39.458462 39.458462 61435.652 212.76348 568.64997 387.93658 389.78334 -Loop time of 620.454 on 1 procs for 100 steps with 6144 atoms - -Performance: 0.007 ns/day, 3446.968 hours/ns, 0.161 timesteps/s, 990.242 atom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 616.84 | 616.84 | 616.84 | 0.0 | 99.42 -Bond | 7.3505e-05 | 7.3505e-05 | 7.3505e-05 | 0.0 | 0.00 -Neigh | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.06 -Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.00 -Output | 1.396 | 1.396 | 1.396 | 0.0 | 0.22 -Modify | 1.8039 | 1.8039 | 1.8039 | 0.0 | 0.29 -Other | | 0.005201 | | | 0.00 - -Nlocal: 6144 ave 6144 max 6144 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 17137 ave 17137 max 17137 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.70442e+06 ave 1.70442e+06 max 1.70442e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1704424 -Ave neighs/atom = 277.41276 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) - -[MBX] Total MBX fix/pair time= 627.237943 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 1.3139 1.3139 1.3139 11 0.21% -[MBX] UPDATE_XYZ : 0.08725 0.08725 0.08725 101 0.01% -[MBX] ACCUMULATE_F : 0.2098 0.2098 0.2098 505 0.03% -[MBX] E1B : 0.88322 0.88322 0.88322 101 0.14% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 33.518 33.518 33.518 101 5.34% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 257.51 257.51 257.51 101 41.05% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.58459 0.58459 0.58459 101 0.09% -[MBX] DISP : 31.229 31.229 31.229 101 4.98% -[MBX] DISP_PME : 10.088 10.088 10.088 101 1.61% -[MBX] BUCK : 27.029 27.029 27.029 202 4.31% -[MBX] ELE : 262.08 262.08 262.08 101 41.78% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.26317 0.26317 0.26317 11 0.04% -[MBX] UPDATE_XYZ_LOCAL : 0.1986 0.1986 0.1986 101 0.03% -[MBX] ACCUMULATE_F_LOCAL : 0.13846 0.13846 0.13846 404 0.02% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 21.319 21.319 21.319 101 3.40% -[MBX] ELE_PERMDIP_PME : 7.5392 7.5392 7.5392 101 1.20% -[MBX] ELE_DIPFIELD_REAL : 83.299 83.299 83.299 1212 13.28% -[MBX] ELE_DIPFIELD_PME : 93.351 93.351 93.351 1212 14.88% -[MBX] ELE_GRAD_REAL : 22.18 22.18 22.18 101 3.54% -[MBX] ELE_GRAD_PME : 23.588 23.588 23.588 101 3.76% -[MBX] ELE_GRAD_FIN : 0.35874 0.35874 0.35874 101 0.06% -[MBX] ELE_PME_SETUP : 0.00061388 0.00061388 0.00061388 1414 0.00% -[MBX] ELE_PME_C : 14.553 14.553 14.553 202 2.32% -[MBX] ELE_PME_D : 101.3 101.3 101.3 1313 16.15% -[MBX] ELE_PME_E : 8.3095 8.3095 8.3095 101 1.32% -[MBX] DISP_PME_SETUP : 0.28768 0.28768 0.28768 101 0.05% -[MBX] DISP_PME_E : 9.42 9.42 9.42 101 1.50% -[MBX] ELE_COMM_REVFOR : 0.11558 0.11558 0.11558 1313 0.02% -[MBX] ELE_COMM_REVSET : 0.0015218 0.0015218 0.0015218 11 0.00% -[MBX] ELE_COMM_REV : 0.00089782 0.00089782 0.00089782 1302 0.00% -[MBX] ELE_COMM_FORSET : 0.0067437 0.0067437 0.0067437 11 0.00% -[MBX] ELE_COMM_FOR : 0.085703 0.085703 0.085703 1302 0.01% -Total wall time: 0:10:27 diff --git a/examples/PACKAGES/mbx/2048h2o/mbx.json b/examples/PACKAGES/mbx/2048h2o/mbx.json deleted file mode 100644 index bba72b3cd19..00000000000 --- a/examples/PACKAGES/mbx/2048h2o/mbx.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "Note" : "This is an MBX v1.3 configuration file", - "MBX" : { - "box" : [], - "realspace_cutoff": 9.0, - "twobody_cutoff" : 6.5, - "threebody_cutoff" : 4.5, - "dipole_tolerance" : 1E-8, - "dipole_max_it" : 100, - "dipole_method" : "cg", - "alpha_ewald_elec" : 0.60, - "grid_density_elec" : 2.5, - "spline_order_elec" : 6, - "alpha_ewald_disp" : 0.60, - "grid_density_disp" : 2.5, - "spline_order_disp" : 6, - "ignore_2b_poly" : [], - "ignore_3b_poly" : [] - } -} - diff --git a/examples/PACKAGES/mbx/512h2o/in.mbx_h2o b/examples/PACKAGES/mbx/512h2o/in.mbx_h2o deleted file mode 100644 index 70d4e23f77b..00000000000 --- a/examples/PACKAGES/mbx/512h2o/in.mbx_h2o +++ /dev/null @@ -1,58 +0,0 @@ -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -write_data final.data nocoeff -write_restart restart.new diff --git a/examples/PACKAGES/mbx/512h2o/initial.data b/examples/PACKAGES/mbx/512h2o/initial.data deleted file mode 100644 index 1863eb59935..00000000000 --- a/examples/PACKAGES/mbx/512h2o/initial.data +++ /dev/null @@ -1,4637 +0,0 @@ -LAMMPS data file via write_data, version 2 Aug 2023, timestep = 100, units = real - -1536 atoms -2 atom types -1024 bonds -1 bond types -512 angles -1 angle types - --0.0018761414684966837 24.682676912341066 xlo xhi --0.0018761414684966837 24.682676912341066 ylo yhi --0.0018761414684966837 24.682676912341066 zlo zhi - -Masses - -1 15.9994 -2 1.008 - -Atoms # full - -1 1 1 -1.1128 24.182840529024016 0.713582341686945 1.5175735899452265 0 1 0 -2 1 2 0.5564 24.148402894061014 0.002917239740745996 2.1721609741690266 0 1 0 -3 1 2 0.5564 24.05480067826455 0.3446262485550517 0.6212374368465233 0 1 0 -4 2 1 -1.1128 1.265565996219701 21.465089459221236 23.623438909386483 0 0 0 -5 2 2 0.5564 0.40989977843704506 21.898134232601347 23.663990801461008 1 0 0 -6 2 2 0.5564 1.1939912154186711 20.53241746614985 23.932127663102968 0 0 0 -7 3 1 -1.1128 5.662876863726687 7.5836444920019375 0.6520945149186429 0 0 1 -8 3 2 0.5564 5.264810360150165 7.672990154074 1.5161419807171526 0 0 0 -9 3 2 0.5564 6.342231697875772 8.299759390510342 0.6938833749763896 0 0 1 -10 4 1 -1.1128 7.994038399472385 23.33082802837029 24.09537254017302 0 0 0 -11 4 2 0.5564 7.985873849904642 23.211340069659574 23.11531026320343 0 0 0 -12 4 2 0.5564 8.500129263973223 22.582079835591852 24.447398650673716 0 0 0 -13 5 1 -1.1128 11.595699333979935 23.30468168480139 23.630918444576125 0 0 0 -14 5 2 0.5564 11.393995233852687 23.48226596564679 24.516951570589494 0 0 0 -15 5 2 0.5564 11.372292568874355 22.355770774081908 23.414253182383412 0 0 0 -16 6 1 -1.1128 15.301525410670221 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1517 1516 1518 -507 1 1520 1519 1521 -508 1 1523 1522 1524 -509 1 1526 1525 1527 -510 1 1529 1528 1530 -511 1 1532 1531 1533 -512 1 1535 1534 1536 diff --git a/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 b/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 deleted file mode 100644 index 2bb57ae47c2..00000000000 --- a/examples/PACKAGES/mbx/512h2o/log.24Sep25.512h2o.g++.1 +++ /dev/null @@ -1,317 +0,0 @@ -LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (-0.0018761415 -0.0018761415 -0.0018761415) to (24.682677 24.682677 24.682677) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1536 atoms - reading velocities ... - 1536 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (-0.0018761415 -0.0018761415 -0.0018761415) to (24.682677 24.682677 24.682677) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 1024 bonds - reading angles ... - 512 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.048 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 9.584 | 9.584 | 9.584 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -3410.4565 1363.5119 -4773.9684 -3142.8535 1.0183267 24.684553 24.684553 24.684553 15040.969 2086.5156 -456.88019 2030.1909 1219.9421 - 1 0.5 294.87095 -3410.1197 1349.1948 -4759.3145 -3163.4947 1.0183266 24.684554 24.684554 24.684554 15040.97 2193.8518 53.425599 1125.6468 1124.3081 - 2 1 287.93384 -3409.366 1317.4538 -4726.8198 -3153.0963 1.0183263 24.684557 24.684557 24.684557 15040.975 2309.1717 802.8355 392.82086 1168.276 - 3 1.5 279.61628 -3408.6752 1279.3964 -4688.0716 -3126.8164 1.0183257 24.684561 24.684561 24.684561 15040.983 2351.3331 1613.0162 -109.55861 1284.9302 - 4 2 272.45883 -3407.9319 1246.6472 -4654.5791 -3104.1603 1.0183249 24.684567 24.684567 24.684567 15040.994 2237.8092 2320.2106 -403.54705 1384.8243 - 5 2.5 268.99376 -3407.2333 1230.7926 -4638.0259 -3102.8928 1.0183239 24.684575 24.684575 24.684575 15041.009 1915.3091 2804.5503 -557.61001 1387.4165 - 6 3 271.17845 -3407.2188 1240.7888 -4648.0076 -3131.4569 1.0183226 24.684586 24.684586 24.684586 15041.028 1390.2573 3006.8532 -625.71473 1257.1319 - 7 3.5 278.64057 -3408.2405 1274.932 -4683.1725 -3179.4586 1.0183211 24.684598 24.684598 24.684598 15041.051 764.53904 2952.4257 -588.08574 1042.9597 - 8 4 287.81271 -3409.7944 1316.8995 -4726.6939 -3216.9125 1.0183194 24.684612 24.684612 24.684612 15041.076 233.81916 2746.598 -342.51942 879.29923 - 9 4.5 293.52407 -3410.9228 1343.0321 -4753.9549 -3208.2182 1.0183175 24.684627 24.684627 24.684627 15041.104 19.845713 2519.838 232.54659 924.07678 - 10 5 292.02339 -3410.9021 1336.1657 -4747.0678 -3133.4132 1.0183155 24.684643 24.684643 24.684643 15041.134 265.14915 2351.4667 1178.3717 1264.9959 - 11 5.5 283.31955 -3409.6512 1296.3409 -4705.9921 -3003.365 1.0183132 24.684662 24.684662 24.684662 15041.167 949.54743 2223.1031 2383.7803 1852.1436 - 12 6 271.44246 -3407.7613 1241.9968 -4649.758 -2859.5481 1.0183106 24.684683 24.684683 24.684683 15041.206 1878.235 2031.1485 3588.0425 2499.142 - 13 6.5 262.51882 -3406.15 1201.1663 -4607.3163 -2757.3323 1.0183076 24.684708 24.684708 24.684708 15041.251 2755.4077 1654.6595 4463.2115 2957.7596 - 14 7 261.75139 -3405.5858 1197.6548 -4603.2407 -2740.7337 1.0183039 24.684737 24.684737 24.684737 15041.305 3313.3653 1044.1297 4735.0389 3030.8446 - 15 7.5 270.82515 -3406.3875 1239.1722 -4645.5597 -2820.9994 1.0182998 24.684771 24.684771 24.684771 15041.366 3434.4454 282.61571 4288.6884 2668.5832 - 16 8 286.83845 -3408.2862 1312.4418 -4720.7279 -2968.8315 1.0182951 24.684808 24.684808 24.684808 15041.435 3203.2315 -412.41016 3219.1191 2003.3135 - 17 8.5 303.27886 -3410.4271 1387.6656 -4798.0927 -3124.7895 1.0182901 24.684849 24.684849 24.684849 15041.51 2857.345 -751.93823 1800.9263 1302.111 - 18 9 312.89416 -3411.7342 1431.6608 -4843.395 -3224.8643 1.0182848 24.684892 24.684892 24.684892 15041.588 2660.8257 -487.55418 382.31686 851.86279 - 19 9.5 311.21293 -3411.5143 1423.9683 -4835.4826 -3230.0854 1.0182793 24.684936 24.684936 24.684936 15041.668 2765.2281 463.71955 -747.78212 827.05519 - 20 10 298.8392 -3409.8045 1367.3517 -4777.1563 -3145.0116 1.0182738 24.684981 24.684981 24.684981 15041.75 3131.8844 1939.4791 -1450.1566 1207.069 - 21 10.5 281.34485 -3407.3257 1287.3056 -4694.6312 -3015.7945 1.0182679 24.685028 24.685028 24.685028 15041.836 3550.9724 3550.867 -1747.4389 1784.8002 - 22 11 266.81046 -3405.2236 1220.8029 -4626.0265 -2908.5291 1.0182618 24.685077 24.685077 24.685077 15041.927 3740.6931 4819.7946 -1767.9624 2264.1751 - 23 11.5 261.96632 -3404.5785 1198.6383 -4603.2168 -2877.2983 1.0182553 24.68513 24.68513 24.68513 15042.024 3481.5052 5383.3221 -1654.0757 2403.5839 - 24 12 268.7127 -3405.691 1229.5066 -4635.1976 -2936.7448 1.0182483 24.685187 24.685187 24.685187 15042.127 2734.1207 5147.928 -1469.0798 2137.6563 - 25 12.5 283.16022 -3407.8548 1295.6119 -4703.4667 -3054.4104 1.0182409 24.685247 24.685247 24.685247 15042.236 1682.994 4297.3142 -1146.8927 1611.1385 - 26 13 297.78639 -3409.9845 1362.5346 -4772.5191 -3167.2968 1.0182332 24.685309 24.685309 24.685309 15042.35 670.57652 3171.4124 -523.21601 1106.2576 - 27 13.5 305.01505 -3411.2144 1395.6096 -4806.824 -3211.9027 1.0182253 24.685372 24.685372 24.685372 15042.467 52.747767 2110.3714 562.46225 908.52713 - 28 14 300.31334 -3411.034 1374.0967 -4785.1307 -3152.8955 1.0182172 24.685438 24.685438 24.685438 15042.586 48.01607 1333.1202 2148.8711 1176.6691 - 29 14.5 284.0448 -3409.3354 1299.6593 -4708.9947 -2999.8766 1.0182089 24.685504 24.685504 24.685504 15042.708 643.1001 880.57335 4075.5726 1866.4154 - 30 15 261.73649 -3406.6043 1197.5867 -4604.191 -2806.3496 1.0182003 24.685574 24.685574 24.685574 15042.835 1590.948 632.16262 5985.1516 2736.0874 - 31 15.5 242.23178 -3404.0173 1108.342 -4512.3594 -2649.1883 1.0181912 24.685648 24.685648 24.685648 15042.97 2510.596 389.74939 7421.5716 3440.639 - 32 16 233.71484 -3402.9625 1069.3724 -4472.3349 -2593.8928 1.0181814 24.685727 24.685727 24.685727 15043.114 3060.9494 1.1617572 8001.4147 3687.842 - 33 16.5 239.30155 -3404.0636 1094.9346 -4498.9982 -2660.8697 1.018171 24.685811 24.685811 24.685811 15043.268 3109.0343 -529.04962 7582.6256 3387.5367 - 34 17 255.08664 -3406.6815 1167.16 -4573.8415 -2812.3892 1.0181599 24.6859 24.6859 24.6859 15043.432 2794.2557 -1003.0525 6335.2043 2708.8025 - 35 17.5 272.11352 -3409.4118 1245.0672 -4654.479 -2969.2728 1.0181484 24.685994 24.685994 24.685994 15043.603 2446.473 -1098.8197 4670.778 2006.1438 - 36 18 280.8867 -3410.9586 1285.2093 -4696.1679 -3048.0232 1.0181365 24.68609 24.68609 24.68609 15043.779 2407.5112 -517.89035 3073.0767 1654.2325 - 37 18.5 275.74148 -3410.6679 1261.6671 -4672.335 -2998.7496 1.0181242 24.686189 24.686189 24.686189 15043.96 2855.5705 857.94304 1918.8968 1877.4701 - 38 19 257.19131 -3408.6262 1176.79 -4585.4162 -2826.8873 1.0181116 24.686291 24.686291 24.686291 15044.145 3715.7115 2871.4315 1367.2301 2651.4577 - 39 19.5 231.68379 -3405.6048 1060.0792 -4465.684 -2590.8276 1.0180986 24.686396 24.686396 24.686396 15044.339 4689.7611 5102.3103 1348.5942 3713.5552 - 40 20 208.91455 -3402.9058 955.8976 -4358.8034 -2376.6949 1.0180848 24.686508 24.686508 24.686508 15044.542 5390.6721 6996.7632 1644.0297 4677.155 - 41 20.5 197.41916 -3401.8574 903.29994 -4305.1574 -2259.7727 1.0180702 24.686626 24.686626 24.686626 15044.758 5524.5087 8073.2085 2017.8761 5205.1978 - 42 21 200.27442 -3402.9548 916.36431 -4319.3191 -2269.3829 1.0180546 24.686752 24.686752 24.686752 15044.988 5036.4014 8114.383 2348.177 5166.3205 - 43 21.5 213.51604 -3405.4379 976.95191 -4382.3898 -2376.0024 1.0180381 24.686885 24.686885 24.686885 15045.232 4144.273 7243.1082 2687.5287 4691.6366 - 44 22 228.41395 -3407.9364 1045.1179 -4453.0544 -2508.2571 1.0180207 24.687026 24.687026 24.687026 15045.489 3244.1537 5837.7762 3218.684 4100.2047 - 45 22.5 235.89459 -3409.2839 1079.3459 -4488.6299 -2588.6018 1.0180026 24.687172 24.687172 24.687172 15045.757 2739.5958 4347.0917 4133.6593 3740.1156 - 46 23 230.58788 -3408.8665 1055.0649 -4463.9314 -2568.9563 1.0179838 24.687324 24.687324 24.687324 15046.035 2872.3745 3111.8141 5498.8318 3827.6735 - 47 23.5 213.05212 -3406.7456 974.82921 -4381.5748 -2451.7548 1.0179642 24.687482 24.687482 24.687482 15046.324 3620.3012 2268.2046 7167.615 4352.0403 - 48 24 189.63147 -3403.6428 867.66704 -4271.3099 -2288.6224 1.0179439 24.687647 24.687647 24.687647 15046.624 4703.0605 1755.6935 8784.9008 5081.2183 - 49 24.5 169.94523 -3400.8255 777.59178 -4178.4173 -2157.147 1.0179226 24.687819 24.687819 24.687819 15046.939 5702.0054 1406.6502 9893.5533 5667.4029 - 50 25 162.59712 -3399.628 743.97018 -4143.5982 -2124.1198 1.0179003 24.687999 24.687999 24.687999 15047.269 6254.8918 1070.213 10111.863 5812.3225 - 51 25.5 170.82463 -3400.6374 781.61551 -4182.2529 -2211.3596 1.0178769 24.688188 24.688188 24.688188 15047.614 6233.2139 717.82725 9306.7305 5419.2572 - 52 26 190.60389 -3403.2215 872.11636 -4275.3379 -2382.5774 1.0178526 24.688385 24.688385 24.688385 15047.975 5797.8419 485.69611 7668.6285 4650.7222 - 53 26.5 212.62127 -3405.8941 972.85784 -4378.752 -2560.0488 1.0178273 24.688589 24.688589 24.688589 15048.348 5299.8866 624.5483 5637.9517 3854.1289 - 54 27 227.02583 -3407.2152 1038.7665 -4445.9818 -2662.6442 1.0178014 24.688799 24.688799 24.688799 15048.731 5090.7904 1366.5836 3720.3721 3392.582 - 55 27.5 228.20967 -3406.4904 1044.1832 -4450.6737 -2644.8946 1.0177748 24.689014 24.689014 24.689014 15049.124 5346.0403 2773.2734 2290.877 3470.0636 - 56 28 217.28455 -3403.9473 994.1949 -4398.1422 -2518.0419 1.0177476 24.689234 24.689234 24.689234 15049.527 5982.331 4646.9065 1479.8073 4036.3483 - 57 28.5 201.41667 -3400.6357 921.59074 -4322.2265 -2344.3827 1.0177197 24.68946 24.68946 24.68946 15049.94 6697.4466 6559.3085 1180.2984 4812.3512 - 58 29 190.30325 -3398.1037 870.74078 -4268.8444 -2207.6847 1.0176908 24.689693 24.689693 24.689693 15050.366 7112.8999 7998.3088 1159.1869 5423.4652 - 59 29.5 191.11357 -3397.5646 874.44844 -4272.013 -2172.5412 1.017661 24.689934 24.689934 24.689934 15050.807 6956.8758 8571.9026 1214.0928 5580.957 - 60 30 204.64353 -3398.946 936.35534 -4335.3013 -2253.4875 1.0176301 24.690184 24.690184 24.690184 15051.264 6198.2268 8161.7741 1294.9506 5218.3172 - 61 30.5 225.36607 -3401.0315 1031.1723 -4432.2037 -2412.1368 1.0175983 24.690441 24.690441 24.690441 15051.734 5060.3024 6935.9597 1518.5138 4504.9253 - 62 31 244.98342 -3402.6028 1120.9323 -4523.5351 -2581.3502 1.0175657 24.690705 24.690705 24.690705 15052.217 3912.9975 5238.2991 2072.0321 3741.1096 - 63 31.5 256.43712 -3403.0029 1173.3392 -4576.3421 -2698.1637 1.0175323 24.690975 24.690975 24.690975 15052.71 3105.3222 3450.8883 3075.8845 3210.6983 - 64 32 256.44785 -3401.9779 1173.3883 -4575.3662 -2729.6758 1.0174984 24.691249 24.691249 24.691249 15053.212 2817.4447 1885.8229 4483.8797 3062.3824 - 65 32.5 246.55339 -3399.6639 1128.1158 -4527.7796 -2685.221 1.0174639 24.691528 24.691528 24.691528 15053.723 2991.968 711.42085 6059.289 3254.226 - 66 33 232.64414 -3396.708 1064.4733 -4461.1813 -2611.4254 1.0174288 24.691812 24.691812 24.691812 15054.242 3367.3081 -67.058873 7430.0656 3576.7716 - 67 33.5 222.69621 -3394.2371 1018.9562 -4413.1933 -2570.7424 1.0173931 24.692101 24.692101 24.692101 15054.771 3602.0656 -558.24086 8208.2349 3750.6866 - 68 34 223.05402 -3393.2932 1020.5934 -4413.8865 -2610.3974 1.0173567 24.692396 24.692396 24.692396 15055.31 3446.9764 -887.97833 8137.9428 3565.647 - 69 34.5 235.08535 -3394.0792 1075.6432 -4469.7224 -2736.7164 1.0173196 24.692696 24.692696 24.692696 15055.859 2878.1825 -1104.7955 7208.0323 2993.8064 - 70 35 254.42425 -3395.8411 1164.1292 -4559.9703 -2910.0289 1.0172819 24.693001 24.693001 24.693001 15056.416 2108.9507 -1138.0517 5666.4117 2212.4369 - 71 35.5 273.27484 -3397.3899 1250.3809 -4647.7708 -3063.1956 1.0172439 24.693308 24.693308 24.693308 15056.979 1475.3146 -832.48051 3922.8574 1521.8971 - 72 36 284.28139 -3397.7303 1300.7419 -4698.4722 -3133.4392 1.0172056 24.693619 24.693619 24.693619 15057.546 1267.9747 -47.180279 2389.7577 1203.5174 - 73 36.5 283.93825 -3396.4392 1299.1718 -4695.611 -3091.5589 1.017167 24.69393 24.69393 24.69393 15058.117 1596.9223 1228.5497 1339.4234 1388.2984 - 74 37 274.1478 -3393.7867 1254.3752 -4648.1619 -2955.5152 1.0171282 24.694244 24.694244 24.694244 15058.691 2343.1967 2807.5177 836.17621 1995.6302 - 75 37.5 261.34868 -3390.7388 1195.8122 -4586.5511 -2782.6046 1.017089 24.694561 24.694561 24.694561 15059.271 3211.7343 4334.077 761.12426 2768.9785 - 76 38 253.30579 -3388.6162 1159.0116 -4547.6279 -2642.7315 1.0170494 24.694883 24.694883 24.694883 15059.859 3862.4306 5412.1187 913.62103 3396.0568 - 77 38.5 254.88367 -3388.2328 1166.2313 -4554.4641 -2584.8111 1.0170091 24.695209 24.695209 24.695209 15060.455 4060.9197 5772.7917 1139.9316 3657.881 - 78 39 265.43553 -3389.2669 1214.5118 -4603.7787 -2615.0629 1.0169681 24.69554 24.69554 24.69554 15061.062 3772.7708 5386.5422 1414.8305 3524.7145 - 79 39.5 279.60402 -3390.6625 1279.3403 -4670.0029 -2699.6772 1.0169265 24.695877 24.695877 24.695877 15061.678 3155.8384 4454.6058 1826.7049 3145.7164 - 80 40 290.5419 -3391.4454 1329.3871 -4720.8324 -2786.9919 1.0168843 24.696219 24.696219 24.696219 15062.303 2470.3145 3297.1322 2487.5482 2751.665 - 81 40.5 293.19735 -3391.0958 1341.5372 -4732.6331 -2834.2493 1.0168416 24.696564 24.696564 24.696564 15062.936 1959.5513 2212.8562 3432.1026 2534.8367 - 82 41 286.24473 -3389.5717 1309.7252 -4699.2969 -2826.5376 1.0167984 24.696914 24.696914 24.696914 15063.575 1745.8702 1384.8197 4557.9933 2562.8944 - 83 41.5 272.39366 -3387.1969 1246.349 -4633.5459 -2781.7185 1.0167548 24.697267 24.697267 24.697267 15064.222 1776.6724 864.10323 5627.1637 2755.9798 - 84 42 257.30391 -3384.6263 1177.3052 -4561.9315 -2740.9065 1.0167106 24.697625 24.697625 24.697625 15064.876 1853.1303 606.05087 6330.5717 2929.9176 - 85 42.5 247.2561 -3382.8101 1131.331 -4514.1411 -2748.054 1.016666 24.697986 24.697986 24.697986 15065.538 1745.2484 520.2645 6401.4641 2888.9924 - 86 43 246.09267 -3382.365 1126.0077 -4508.3727 -2825.7156 1.0166208 24.698353 24.698353 24.698353 15066.208 1336.093 529.7455 5734.3282 2533.3889 - 87 43.5 253.25197 -3383.0637 1158.7654 -4541.8291 -2960.493 1.0165751 24.698722 24.698722 24.698722 15066.885 701.55311 621.00898 4446.7137 1923.0919 - 88 44 264.29937 -3384.174 1209.3132 -4593.4873 -3107.5229 1.0165291 24.699095 24.699095 24.699095 15067.567 78.477844 850.98899 2847.4258 1258.9642 - 89 44.5 273.2414 -3384.9186 1250.2279 -4635.1465 -3210.0384 1.0164828 24.69947 24.69947 24.69947 15068.253 -246.53892 1307.7394 1326.1882 795.79624 - 90 45 275.23655 -3384.655 1259.3568 -4644.0118 -3223.8737 1.0164364 24.699846 24.699846 24.699846 15068.94 -65.479077 2046.2323 214.06305 731.60542 - 91 45.5 268.84333 -3383.0876 1230.1043 -4613.1919 -3137.2871 1.0163899 24.700223 24.700223 24.700223 15069.63 657.29851 3024.3919 -326.43634 1118.418 - 92 46 256.97382 -3380.569 1175.7949 -4556.3639 -2977.6236 1.0163431 24.700601 24.700601 24.700601 15070.323 1762.1844 4072.4789 -334.58283 1833.3602 - 93 46.5 245.6669 -3378.1278 1124.0596 -4502.1874 -2799.8608 1.0162961 24.700982 24.700982 24.700982 15071.021 2956.95 4928.5596 7.2913979 2630.9337 - 94 47 240.77558 -3376.88 1101.6791 -4478.5591 -2660.5214 1.0162485 24.701368 24.701368 24.701368 15071.726 3941.8077 5340.193 495.16174 3259.0541 - 95 47.5 244.47861 -3377.1312 1118.6225 -4495.7537 -2591.0247 1.0162004 24.701758 24.701758 24.701758 15072.441 4534.0386 5180.3759 1014.1882 3576.2009 - 96 48 254.22747 -3378.1607 1163.2288 -4541.3896 -2587.0487 1.0161516 24.702153 24.702153 24.702153 15073.164 4721.6743 4504.729 1569.9951 3598.7995 - 97 48.5 264.76948 -3378.9732 1211.4642 -4590.4374 -2619.058 1.0161021 24.702554 24.702554 24.702554 15073.898 4621.2802 3517.9491 2230.9176 3456.7156 - 98 49 271.22191 -3379.0387 1240.9876 -4620.0264 -2653.2106 1.016052 24.70296 24.70296 24.70296 15074.641 4384.3985 2484.0165 3036.0758 3301.4969 - 99 49.5 271.02006 -3378.2852 1240.064 -4618.3492 -2668.7926 1.0160013 24.703371 24.703371 24.703371 15075.394 4117.0386 1634.2021 3929.8554 3227.032 - 100 50 264.45817 -3376.7747 1210.0398 -4586.8146 -2666.132 1.01595 24.703787 24.703787 24.703787 15076.155 3841.9663 1101.1826 4753.1527 3232.1006 -Loop time of 163.378 on 1 procs for 100 steps with 1536 atoms - -Performance: 0.026 ns/day, 907.655 hours/ns, 0.612 timesteps/s, 940.152 atom-step/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 162.3 | 162.3 | 162.3 | 0.0 | 99.34 -Bond | 4.2952e-05 | 4.2952e-05 | 4.2952e-05 | 0.0 | 0.00 -Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.07 -Comm | 0.010377 | 0.010377 | 0.010377 | 0.0 | 0.01 -Output | 0.42194 | 0.42194 | 0.42194 | 0.0 | 0.26 -Modify | 0.53134 | 0.53134 | 0.53134 | 0.0 | 0.33 -Other | | 0.001761 | | | 0.00 - -Nlocal: 1536 ave 1536 max 1536 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8814 ave 8814 max 8814 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 434190 ave 434190 max 434190 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 434190 -Ave neighs/atom = 282.67578 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) - -[MBX] Total MBX fix/pair time= 165.288694 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.35504 0.35504 0.35504 11 0.21% -[MBX] UPDATE_XYZ : 0.038706 0.038706 0.038706 101 0.02% -[MBX] ACCUMULATE_F : 0.08816 0.08816 0.08816 505 0.05% -[MBX] E1B : 0.35357 0.35357 0.35357 101 0.21% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 9.11 9.11 9.11 101 5.51% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 68.084 68.084 68.084 101 41.19% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.27294 0.27294 0.27294 101 0.17% -[MBX] DISP : 7.9708 7.9708 7.9708 101 4.82% -[MBX] DISP_PME : 2.8622 2.8622 2.8622 101 1.73% -[MBX] BUCK : 7.0419 7.0419 7.0419 202 4.26% -[MBX] ELE : 68.282 68.282 68.282 101 41.31% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.072495 0.072495 0.072495 11 0.04% -[MBX] UPDATE_XYZ_LOCAL : 0.054748 0.054748 0.054748 101 0.03% -[MBX] ACCUMULATE_F_LOCAL : 0.040776 0.040776 0.040776 404 0.02% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 5.5552 5.5552 5.5552 101 3.36% -[MBX] ELE_PERMDIP_PME : 2.0108 2.0108 2.0108 101 1.22% -[MBX] ELE_DIPFIELD_REAL : 21.062 21.062 21.062 1212 12.74% -[MBX] ELE_DIPFIELD_PME : 24.799 24.799 24.799 1212 15.00% -[MBX] ELE_GRAD_REAL : 5.5401 5.5401 5.5401 101 3.35% -[MBX] ELE_GRAD_PME : 6.5626 6.5626 6.5626 101 3.97% -[MBX] ELE_GRAD_FIN : 0.092496 0.092496 0.092496 101 0.06% -[MBX] ELE_PME_SETUP : 0.00023484 0.00023484 0.00023484 1414 0.00% -[MBX] ELE_PME_C : 3.9436 3.9436 3.9436 202 2.39% -[MBX] ELE_PME_D : 26.974 26.974 26.974 1313 16.32% -[MBX] ELE_PME_E : 2.3641 2.3641 2.3641 101 1.43% -[MBX] DISP_PME_SETUP : 0.16608 0.16608 0.16608 101 0.10% -[MBX] DISP_PME_E : 2.5933 2.5933 2.5933 101 1.57% -[MBX] ELE_COMM_REVFOR : 0.028783 0.028783 0.028783 1313 0.02% -[MBX] ELE_COMM_REVSET : 0.00040262 0.00040262 0.00040262 11 0.00% -[MBX] ELE_COMM_REV : 0.00075392 0.00075392 0.00075392 1302 0.00% -[MBX] ELE_COMM_FORSET : 0.0017799 0.0017799 0.0017799 11 0.00% -[MBX] ELE_COMM_FOR : 0.020153 0.020153 0.020153 1302 0.01% -Total wall time: 0:02:45 diff --git a/examples/PACKAGES/mbx/512h2o/mbx.json b/examples/PACKAGES/mbx/512h2o/mbx.json deleted file mode 100644 index bba72b3cd19..00000000000 --- a/examples/PACKAGES/mbx/512h2o/mbx.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "Note" : "This is an MBX v1.3 configuration file", - "MBX" : { - "box" : [], - "realspace_cutoff": 9.0, - "twobody_cutoff" : 6.5, - "threebody_cutoff" : 4.5, - "dipole_tolerance" : 1E-8, - "dipole_max_it" : 100, - "dipole_method" : "cg", - "alpha_ewald_elec" : 0.60, - "grid_density_elec" : 2.5, - "spline_order_elec" : 6, - "alpha_ewald_disp" : 0.60, - "grid_density_disp" : 2.5, - "spline_order_disp" : 6, - "ignore_2b_poly" : [], - "ignore_3b_poly" : [] - } -} - From a8eef2576b2bbfb76b37e12984b1b21134b926fb Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:49 -0700 Subject: [PATCH 060/113] Update MBX example logfiles --- .../mbx/256h2o/log.22Oct25.256h2o.g++.1 | 250 +++++++++ .../mbx/256h2o/log.24Sep25.256h2o.g++.1 | 317 ------------ .../log.1Oct5.256h2o_dipole.g++.1 | 334 ------------ .../log.22Oct5.256h2o_dipole.g++.1 | 267 ++++++++++ .../mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o | 28 +- .../log.22Oct525.mof.g++.1 | 475 ++++++++++++++++++ 6 files changed, 999 insertions(+), 672 deletions(-) create mode 100644 examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 delete mode 100644 examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 delete mode 100644 examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 create mode 100644 examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 create mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.22Oct525.mof.g++.1 diff --git a/examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 new file mode 100644 index 00000000000..4d095678791 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 @@ -0,0 +1,250 @@ +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-148-gcf68ceb8e3-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + reading velocities ... + 768 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 512 bonds + reading angles ... + 256 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds + +pair_style mbx 9.0 + +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +#fix RIGID all shake 0.0001 20 0 b 1 a 1 +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +# restart 10 restart.1 restart.2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2461.8369 -310.60207 -260.99812 630.07891 + 1 0.5 305.62775 -1731.7838 698.75101 -2430.5349 -1604.1604 1.0085626 19.655165 19.655165 19.655165 7593.2915 3142.8129 -49.500458 364.05579 1152.4561 + 2 1 307.93402 -1731.9033 704.02379 -2435.9271 -1540.1261 1.0085623 19.655167 19.655167 19.655167 7593.2936 3746.3787 260.48522 1188.4526 1731.7722 + 3 1.5 303.9937 -1731.5145 695.0151 -2426.5296 -1474.3196 1.0085617 19.65517 19.65517 19.65517 7593.298 4217.2951 581.20066 2169.0096 2322.5018 + 4 2 296.29825 -1730.8375 677.42115 -2408.2586 -1422.3017 1.0085607 19.655177 19.655177 19.655177 7593.3057 4420.3342 803.05536 3134.9506 2786.1134 + 5 2.5 289.28952 -1730.2117 661.39723 -2391.609 -1403.9703 1.0085592 19.655187 19.655187 19.655187 7593.3172 4202.1271 794.54315 3841.3086 2945.9929 + 6 3 287.0064 -1730.0104 656.17736 -2386.1878 -1433.8797 1.0085571 19.655201 19.655201 19.655201 7593.3328 3483.5568 475.4412 4063.2546 2674.0842 + 7 3.5 290.70362 -1730.3925 664.63025 -2395.0228 -1512.4048 1.0085545 19.655217 19.655217 19.655217 7593.3522 2334.38 -125.04179 3695.988 1968.4421 + 8 4 297.9483 -1731.1172 681.19364 -2412.3108 -1623.2223 1.0085516 19.655236 19.655236 19.655236 7593.3742 978.38436 -863.23287 2807.732 974.29449 + 9 4.5 304.1085 -1731.7248 695.27757 -2427.0024 -1739.5067 1.0085485 19.655256 19.655256 19.655256 7593.3976 -286.39472 -1537.5109 1613.0927 -70.270958 + 10 5 305.20311 -1731.8889 697.78017 -2429.669 -1835.2669 1.0085454 19.655277 19.655277 19.655277 7593.421 -1211.14 -1975.9958 386.63227 -933.5012 + 11 5.5 300.04419 -1731.5836 685.98543 -2417.569 -1894.9316 1.0085425 19.655296 19.655296 19.655296 7593.443 -1690.98 -2102.807 -631.28653 -1475.0245 + 12 6 290.5412 -1731.004 664.25892 -2395.2629 -1916.6676 1.0085398 19.655313 19.655313 19.655313 7593.463 -1779.9564 -1949.6549 -1299.9765 -1676.5293 + 13 6.5 280.54125 -1730.3851 641.39621 -2371.7813 -1909.4145 1.0085375 19.655328 19.655328 19.655328 7593.4807 -1629.9189 -1621.2443 -1598.6906 -1616.6179 + 14 7 274.23791 -1729.9209 626.985 -2356.9059 -1886.3696 1.0085354 19.655341 19.655341 19.655341 7593.4961 -1400.6947 -1243.4851 -1593.9631 -1412.7143 + 15 7.5 274.67265 -1729.8323 627.97895 -2357.8113 -1857.9233 1.0085336 19.655353 19.655353 19.655353 7593.5096 -1188.49 -912.5375 -1368.9065 -1156.6446 + 16 8 282.22973 -1730.2941 645.25656 -2375.5507 -1825.9123 1.0085321 19.655363 19.655363 19.655363 7593.5215 -989.39748 -649.27115 -951.58818 -863.41894 + 17 8.5 293.73139 -1731.1656 671.55259 -2402.7182 -1781.87 1.0085306 19.655373 19.655373 19.655373 7593.5323 -706.02695 -379.02781 -288.50178 -457.85218 + 18 9 303.51319 -1731.9521 693.91654 -2425.8686 -1712.3334 1.0085293 19.655381 19.655381 19.655381 7593.5423 -206.67568 29.325988 708.81014 177.15348 + 19 9.5 306.53881 -1732.1583 700.83394 -2432.9922 -1609.7256 1.0085279 19.65539 19.65539 19.65539 7593.5527 582.39119 667.35719 2066.887 1105.5451 + 20 10 301.44803 -1731.69 689.19499 -2420.885 -1481.8674 1.0085263 19.6554 19.6554 19.6554 7593.5646 1601.7277 1494.8714 3670.9486 2255.8492 + 21 10.5 291.21481 -1730.8605 665.79899 -2396.6595 -1353.0494 1.0085243 19.655413 19.655413 19.655413 7593.5796 2645.3952 2325.386 5263.8838 3411.555 + 22 11 281.28084 -1730.0673 643.08713 -2373.1545 -1255.755 1.0085217 19.65543 19.65543 19.65543 7593.5993 3422.6014 2901.1578 6525.0281 4282.9291 + 23 11.5 276.87457 -1729.6445 633.01315 -2362.6577 -1218.3897 1.0085183 19.655453 19.655453 19.655453 7593.625 3671.1482 3002.5139 7175.8231 4616.4951 + 24 12 280.63936 -1729.8338 641.62051 -2371.4544 -1254.012 1.0085141 19.65548 19.65548 19.65548 7593.657 3274.9468 2544.367 7070.2669 4296.5269 + 25 12.5 291.14418 -1730.5902 665.63751 -2396.2277 -1354.058 1.008509 19.655513 19.655513 19.655513 7593.6951 2329.0309 1627.308 6243.5232 3399.954 + 26 13 303.27158 -1731.5375 693.36414 -2424.9017 -1490.7322 1.0085033 19.65555 19.65555 19.65555 7593.7378 1113.5704 511.11773 4898.4402 2174.3761 + 27 13.5 310.61407 -1732.2229 710.15113 -2442.374 -1627.75 1.0084972 19.655589 19.655589 19.655589 7593.7836 -17.710741 -486.57444 3334.3122 943.34235 + 28 14 308.4633 -1732.3517 705.23388 -2437.5856 -1733.9652 1.008491 19.65563 19.65563 19.65563 7593.8307 -781.35597 -1116.4799 1854.1273 -14.569507 + 29 14.5 295.86322 -1731.8464 676.42655 -2408.273 -1793.6016 1.0084847 19.655671 19.655671 19.655671 7593.8777 -1070.2353 -1285.9528 683.34637 -557.61391 + 30 15 276.15727 -1730.8542 631.37321 -2362.2274 -1809.6882 1.0084786 19.655711 19.655711 19.655711 7593.924 -974.88816 -1075.3604 -85.217329 -711.82197 + 31 15.5 255.89625 -1729.7656 585.05082 -2314.8165 -1799.7168 1.0084726 19.65575 19.65575 19.65575 7593.9693 -713.21572 -684.15402 -497.46606 -631.61193 + 32 16 242.15062 -1729.0942 553.62444 -2282.7186 -1784.7657 1.0084667 19.655788 19.655788 19.655788 7594.0138 -500.79186 -331.17593 -676.05284 -502.67354 + 33 16.5 239.1893 -1729.1724 546.85403 -2276.0264 -1776.8224 1.0084609 19.655826 19.655826 19.655826 7594.0576 -425.29073 -147.18828 -718.24925 -430.24275 + 34 17 246.33128 -1729.9515 563.18261 -2293.1341 -1771.1575 1.0084551 19.655863 19.655863 19.655863 7594.1007 -394.00513 -106.26895 -615.89161 -372.05523 + 35 17.5 258.24144 -1731.0399 590.41258 -2321.4525 -1748.1657 1.0084495 19.6559 19.6559 19.6559 7594.1434 -181.26587 -32.371063 -250.25697 -154.6313 + 36 18 267.47656 -1731.9227 611.52666 -2343.4493 -1683.8741 1.0084438 19.655936 19.655936 19.655936 7594.1858 453.0454 313.93963 534.51734 433.83412 + 37 18.5 267.9357 -1732.1915 612.57638 -2344.7679 -1563.9514 1.0084381 19.655974 19.655974 19.655974 7594.2289 1633.1772 1102.8046 1821.1448 1519.0422 + 38 19 257.63044 -1731.6977 589.01565 -2320.7133 -1394.3671 1.0084321 19.656013 19.656013 19.656013 7594.274 3283.7378 2322.4014 3531.0972 3045.7455 + 39 19.5 239.69151 -1730.615 548.00223 -2278.6172 -1203.7766 1.0084256 19.656055 19.656055 19.656055 7594.3234 5124.6895 3745.0405 5400.5882 4756.7727 + 40 20 221.14295 -1729.4168 505.59499 -2235.0118 -1035.8607 1.0084181 19.656104 19.656104 19.656104 7594.3794 6752.0038 4996.8546 7037.1568 6262.0051 + 41 20.5 209.69589 -1728.6881 479.42379 -2208.1119 -933.73875 1.0084095 19.656159 19.656159 19.656159 7594.4441 7781.8785 5707.3758 8042.9665 7177.4069 + 42 21 209.91575 -1728.8029 479.92646 -2208.7294 -922.95774 1.0083996 19.656224 19.656224 19.656224 7594.5187 8000.2488 5668.6097 8158.2762 7275.7116 + 43 21.5 220.76906 -1729.7025 504.74017 -2234.4426 -1001.1378 1.0083884 19.656297 19.656297 19.656297 7594.6034 7443.4993 4926.589 7363.6054 6577.8979 + 44 22 236.03186 -1730.8731 539.63522 -2270.5084 -1139.4338 1.0083759 19.656378 19.656378 19.656378 7594.6972 6369.5818 3764.2426 5885.5327 5339.7857 + 45 22.5 247.51488 -1731.6979 565.88865 -2297.5865 -1295.4642 1.0083625 19.656465 19.656465 19.656465 7594.7984 5138.9597 2582.3337 4094.1024 3938.4653 + 46 23 249.04469 -1731.8373 569.38622 -2301.2235 -1430.6305 1.0083483 19.656557 19.656557 19.656557 7594.9051 4068.0086 1734.4276 2355.6414 2719.3592 + 47 23.5 238.94858 -1731.2335 546.30368 -2277.5372 -1523.0773 1.0083337 19.656652 19.656652 19.656652 7595.0156 3318.1889 1399.9777 919.58716 1879.2513 + 48 24 220.59727 -1730.0518 504.34741 -2234.3992 -1572.4579 1.0083186 19.65675 19.65675 19.65675 7595.1287 2859.9313 1541.2101 -132.89144 1422.75 + 49 24.5 201.1818 -1728.7353 459.9582 -2188.6935 -1595.6881 1.0083034 19.656849 19.656849 19.656849 7595.2437 2525.2504 1945.092 -866.96815 1201.1247 + 50 25 188.69771 -1727.8757 431.41605 -2159.2917 -1614.9132 1.0082879 19.65695 19.65695 19.65695 7595.3604 2129.3728 2331.9662 -1401.9762 1019.7876 + 51 25.5 188.08537 -1727.8755 430.01607 -2157.8916 -1642.8614 1.0082722 19.657052 19.657052 19.657052 7595.4786 1600.1347 2496.0662 -1793.7985 767.46745 + 52 26 198.66669 -1728.6609 454.20794 -2182.8688 -1673.7841 1.0082564 19.657155 19.657155 19.657155 7595.5978 1037.6972 2413.7371 -1965.2514 495.39431 + 53 26.5 214.57057 -1729.7351 490.56868 -2220.3038 -1685.5474 1.0082405 19.657258 19.657258 19.657258 7595.7177 670.41258 2256.7055 -1730.4377 398.89347 + 54 27 227.87941 -1730.4945 520.99643 -2251.4909 -1651.8538 1.0082245 19.657362 19.657362 19.657362 7595.8381 738.37004 2292.5831 -901.26123 709.8973 + 55 27.5 232.58657 -1730.5402 531.75833 -2262.2985 -1557.7061 1.0082083 19.657467 19.657467 19.657467 7595.9596 1368.0421 2725.6086 586.84699 1560.1659 + 56 28 227.36865 -1729.8039 519.82871 -2249.6326 -1410.1549 1.0081919 19.657573 19.657573 19.657573 7596.0832 2492.3241 3566.6081 2597.3028 2885.4117 + 57 28.5 216.09215 -1728.5822 494.04743 -2222.6296 -1239.2452 1.008175 19.657683 19.657683 19.657683 7596.2109 3847.5168 4601.4675 4802.2521 4417.0788 + 58 29 205.83675 -1727.4448 470.60071 -2198.0455 -1088.4483 1.0081572 19.657799 19.657799 19.657799 7596.3446 5053.1652 5472.7452 6777.7995 5767.9033 + 59 29.5 203.16592 -1726.931 464.49445 -2191.4254 -998.26028 1.0081384 19.657921 19.657921 19.657921 7596.4864 5749.2649 5835.2972 8147.1101 6577.2241 + 60 30 210.70938 -1727.1447 481.74092 -2208.8856 -990.90331 1.0081184 19.658051 19.658051 19.658051 7596.6373 5731.743 5502.7697 8701.7707 6645.4278 + 61 30.5 226.33789 -1727.741 517.47208 -2245.213 -1064.1106 1.0080972 19.658189 19.658189 19.658189 7596.7974 5022.101 4510.7532 8436.8566 5989.9036 + 62 31 245.01053 -1728.3521 560.163 -2288.5151 -1195.6827 1.0080748 19.658335 19.658335 19.658335 7596.9658 3842.0862 3086.2017 7494.9567 4807.7482 + 63 31.5 261.08032 -1728.8173 596.90306 -2325.7204 -1353.3389 1.0080516 19.658486 19.658486 19.658486 7597.1409 2512.9725 1564.9697 6088.7617 3388.9013 + 64 32 269.79711 -1728.9251 616.83208 -2345.7572 -1504.7683 1.0080277 19.658641 19.658641 19.658641 7597.3207 1328.3209 282.92991 4458.0227 2023.0912 + 65 32.5 268.92628 -1728.3938 614.84113 -2343.235 -1627.421 1.0080035 19.658798 19.658798 19.658798 7597.5033 452.22206 -546.30276 2827.9594 911.2929 + 66 33 260.3418 -1727.2649 595.21459 -2322.4795 -1715.3672 1.0079791 19.658957 19.658957 19.658957 7597.6872 -116.26676 -909.31142 1347.7075 107.37643 + 67 33.5 249.69892 -1725.9754 570.88198 -2296.8574 -1777.9974 1.0079547 19.659116 19.659116 19.659116 7597.8713 -500.20249 -971.59181 63.347336 -469.48232 + 68 34 243.70126 -1725.066 557.16963 -2282.2356 -1830.3139 1.0079303 19.659274 19.659274 19.659274 7598.0547 -845.49773 -967.44525 -1036.4777 -949.80688 + 69 34.5 246.61269 -1724.8653 563.82599 -2288.6913 -1880.7232 1.0079062 19.659431 19.659431 19.659431 7598.2368 -1216.8263 -1060.6291 -1942.0487 -1406.5014 + 70 35 258.03713 -1725.3332 589.94546 -2315.2786 -1923.3897 1.0078823 19.659586 19.659586 19.659586 7598.417 -1541.5641 -1248.7229 -2571.5217 -1787.2695 + 71 35.5 273.16593 -1726.0585 624.53415 -2350.5927 -1939.729 1.0078587 19.65974 19.65974 19.65974 7598.5947 -1634.7071 -1365.3713 -2784.2986 -1928.1257 + 72 36 285.38157 -1726.507 652.46254 -2378.9695 -1908.5082 1.0078355 19.659891 19.659891 19.659891 7598.7698 -1292.7504 -1183.3051 -2450.8723 -1642.3093 + 73 36.5 289.74018 -1726.3141 662.42755 -2388.7417 -1819.0223 1.0078126 19.66004 19.66004 19.66004 7598.9426 -408.71466 -562.10052 -1538.8173 -836.54415 + 74 37 285.45884 -1725.4392 652.63921 -2378.0784 -1680.0975 1.0077898 19.660188 19.660188 19.660188 7599.1142 950.20913 442.59973 -165.42681 409.12735 + 75 37.5 276.25796 -1724.188 631.60341 -2355.7914 -1520.1539 1.007767 19.660336 19.660336 19.660336 7599.2864 2539.3039 1569.1695 1414.5299 1841.0011 + 76 38 268.36655 -1723.0985 613.56143 -2336.6599 -1377.8661 1.0077438 19.660487 19.660487 19.660487 7599.4612 4010.6984 2450.7556 2883.4322 3114.9621 + 77 38.5 267.07379 -1722.6216 610.60581 -2333.2274 -1287.3418 1.00772 19.660641 19.660641 19.660641 7599.6403 5035.307 2780.6312 3966.1107 3927.3496 + 78 39 273.86909 -1722.7877 626.14177 -2348.9295 -1265.4516 1.0076956 19.6608 19.6608 19.6608 7599.8249 5416.2271 2451.927 4510.6104 4126.2548 + 79 39.5 286.08161 -1723.2441 654.06303 -2377.3071 -1308.1183 1.0076703 19.660965 19.660965 19.660965 7600.0152 5141.2099 1593.738 4501.0225 3745.3234 + 80 40 298.88372 -1723.6095 683.33226 -2406.9417 -1396.1391 1.0076444 19.661133 19.661133 19.661133 7600.2107 4356.0507 497.08424 4010.0885 2954.4078 + 81 40.5 307.74794 -1723.6731 703.59837 -2427.2715 -1505.0302 1.0076179 19.661305 19.661305 19.661305 7600.4104 3285.183 -512.81885 3145.2106 1972.5249 + 82 41 310.07081 -1723.3186 708.9091 -2432.2277 -1613.7076 1.0075911 19.66148 19.66148 19.66148 7600.6128 2144.4135 -1195.4691 2017.6001 988.84817 + 83 41.5 305.97777 -1722.5854 699.55126 -2422.1367 -1710.2062 1.0075641 19.661656 19.661656 19.661656 7600.8165 1081.7243 -1466.6202 719.92101 111.67503 + 84 42 298.03815 -1721.7005 681.39904 -2403.0995 -1792.5864 1.0075371 19.661831 19.661831 19.661831 7601.0205 163.49401 -1403.4925 -678.37812 -639.45888 + 85 42.5 289.97873 -1720.8286 662.97296 -2383.8015 -1864.9065 1.0075101 19.662006 19.662006 19.662006 7601.2236 -602.96364 -1189.5588 -2106.5331 -1299.6852 + 86 43 285.42707 -1720.1321 652.56657 -2372.6987 -1931.8624 1.0074835 19.66218 19.66218 19.66218 7601.4248 -1232.8245 -1026.3028 -3470.5924 -1909.9066 + 87 43.5 286.65463 -1719.8429 655.37311 -2375.216 -1993.4772 1.0074571 19.662351 19.662351 19.662351 7601.6235 -1727.4307 -1036.8069 -4640.4971 -2468.2449 + 88 44 293.21423 -1720.0193 670.37022 -2390.3895 -2041.1683 1.0074313 19.66252 19.66252 19.66252 7601.8187 -2044.0451 -1199.1716 -5447.0768 -2896.7645 + 89 44.5 301.68913 -1720.4077 689.74621 -2410.1539 -2058.8466 1.0074059 19.662685 19.662685 19.662685 7602.0099 -2090.5154 -1357.509 -5709.903 -3052.6425 + 90 45 307.31944 -1720.5984 702.61869 -2423.2171 -2030.1879 1.0073811 19.662846 19.662846 19.662846 7602.1969 -1764.4626 -1315.8041 -5296.8072 -2792.358 + 91 45.5 306.63737 -1720.284 701.05929 -2421.3433 -1948.3884 1.0073569 19.663004 19.663004 19.663004 7602.3801 -1027.7935 -956.38563 -4187.872 -2057.3504 + 92 46 299.48972 -1719.4374 684.71774 -2404.1552 -1822.8365 1.007333 19.663159 19.663159 19.663159 7602.5604 26.751851 -313.98567 -2510.4728 -932.56888 + 93 46.5 289.23303 -1718.3493 661.26808 -2379.6174 -1678.4934 1.0073093 19.663313 19.663313 19.663313 7602.7394 1167.8941 431.33019 -520.85477 359.4565 + 94 47 280.8783 -1717.4708 642.16681 -2359.6377 -1547.5998 1.0072855 19.663468 19.663468 19.663468 7602.9189 2094.2021 1037.1223 1464.7219 1532.0154 + 95 47.5 278.23295 -1717.1077 636.1188 -2353.2265 -1457.5732 1.0072614 19.663625 19.663625 19.663625 7603.1006 2548.2421 1314.5303 3159.0476 2340.6067 + 96 48 281.92564 -1717.2059 644.56133 -2361.7672 -1421.7715 1.0072369 19.663784 19.663784 19.663784 7603.2855 2413.1905 1214.185 4365.5387 2664.3047 + 97 48.5 289.58886 -1717.4536 662.08159 -2379.5352 -1437.6426 1.0072119 19.663947 19.663947 19.663947 7603.4742 1740.0276 838.91482 4991.0957 2523.346 + 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28193 384.37336 5027.9366 2037.864 + 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15582 46.291916 4538.2141 1366.1167 + 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9659 -60.918905 3636.648 651.25441 +Loop time of 76.567 on 1 procs for 100 steps with 768 atoms + +Performance: 0.056 ns/day, 425.372 hours/ns, 1.306 timesteps/s, 1.003 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 76.405 | 76.405 | 76.405 | 0.0 | 99.79 +Bond | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 +Neigh | 0.011707 | 0.011707 | 0.011707 | 0.0 | 0.02 +Comm | 0.0056752 | 0.0056752 | 0.0056752 | 0.0 | 0.01 +Output | 0.0066917 | 0.0066917 | 0.0066917 | 0.0 | 0.01 +Modify | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.18 +Other | | 0.001264 | | | 0.00 + +Nlocal: 768 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6623 ave 6623 max 6623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 215645 ave 215645 max 215645 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 215645 +Ave neighs/atom = 280.78776 +Ave special neighs/atom = 2 +Neighbor list builds = 2 +Dangerous builds = 0 + +# write_data final.data +# write_restart restart.new +Total wall time: 0:01:17 diff --git a/examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 deleted file mode 100644 index 50bf8870888..00000000000 --- a/examples/PACKAGES/mbx/256h2o/log.24Sep25.256h2o.g++.1 +++ /dev/null @@ -1,317 +0,0 @@ -LAMMPS (10 Sep 2025 - Development - 892ed7cb91-modified) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 768 atoms - reading velocities ... - 768 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 512 bonds - reading angles ... - 256 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 - 1 0.5 305.62972 -1731.7843 698.75552 -2430.5398 -1604.5034 1.0085626 19.655165 19.655165 19.655165 7593.2915 3138.8099 -41.803501 351.08169 1149.3627 - 2 1 307.94789 -1731.9047 704.05551 -2435.9602 -1540.7471 1.0085623 19.655167 19.655167 19.655167 7593.2936 3740.6552 267.22945 1170.6487 1726.1778 - 3 1.5 304.02269 -1731.5171 695.08139 -2426.5985 -1475.0933 1.0085617 19.65517 19.65517 19.65517 7593.298 4211.0586 587.78095 2147.7766 2315.5387 - 4 2 296.33781 -1730.8409 677.51159 -2408.3525 -1423.0547 1.0085607 19.655177 19.655177 19.655177 7593.3056 4415.2029 810.45952 3112.3712 2779.3446 - 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19 9.5 306.6192 -1732.1617 701.01776 -2433.1795 -1610.2222 1.0085279 19.655391 19.655391 19.655391 7593.5531 588.67652 668.66754 2045.9306 1101.0915 - 20 10 301.53242 -1731.6935 689.38795 -2421.0814 -1482.5519 1.0085263 19.655401 19.655401 19.655401 7593.5651 1607.7073 1496.5579 3644.836 2249.7004 - 21 10.5 291.29843 -1730.8629 665.99016 -2396.853 -1353.7343 1.0085243 19.655414 19.655414 19.655414 7593.5802 2652.5442 2328.9889 5234.6393 3405.3908 - 22 11 281.36557 -1730.0697 643.28084 -2373.3505 -1256.2678 1.0085216 19.655431 19.655431 19.655431 7593.6 3432.1608 2907.8353 6494.9622 4278.3194 - 23 11.5 276.96393 -1729.6479 633.21745 -2362.8653 -1218.5734 1.0085182 19.655453 19.655453 19.655453 7593.6258 3684.0108 3013.0974 7147.4905 4614.8663 - 24 12 280.73309 -1729.8376 641.83483 -2371.6724 -1253.7458 1.0085139 19.655481 19.655481 19.655481 7593.6579 3291.4708 2559.368 7046.0532 4298.964 - 25 12.5 291.2409 -1730.5934 665.85863 -2396.4521 -1353.2683 1.0085089 19.655514 19.655514 19.655514 7593.696 2349.0282 1646.751 6225.562 3407.1137 - 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82 41 310.85479 -1723.3685 710.70151 -2434.07 -1613.527 1.0075896 19.661489 19.661489 19.661489 7600.6239 2175.5293 -1186.7819 1984.0303 990.92591 - 83 41.5 306.69386 -1722.6283 701.18844 -2423.8168 -1709.5196 1.0075626 19.661665 19.661665 19.661665 7600.8275 1113.8315 -1464.8166 705.75364 118.25618 - 84 42 298.66564 -1721.7335 682.83368 -2404.5672 -1791.6012 1.0075356 19.661841 19.661841 19.661841 7601.0313 191.28013 -1410.3859 -671.7097 -630.27184 - 85 42.5 290.56777 -1720.8629 664.31967 -2385.1826 -1864.0383 1.0075087 19.662016 19.662016 19.662016 7601.2342 -585.18604 -1206.3151 -2083.1225 -1291.5412 - 86 43 286.04131 -1720.1754 653.97089 -2374.1463 -1931.5532 1.0074821 19.662189 19.662189 19.662189 7601.4353 -1229.3212 -1052.8545 -3437.9988 -1906.7248 - 87 43.5 287.32271 -1719.8934 656.90055 -2376.7939 -1994.0361 1.0074558 19.66236 19.66236 19.66236 7601.6338 -1740.1836 -1071.0757 -4607.2228 -2472.8274 - 88 44 293.93249 -1720.072 672.01235 -2392.0843 -2042.7125 1.0074299 19.662528 19.662528 19.662528 7601.8289 -2072.5191 -1237.452 -5420.6702 -2910.2138 - 89 44.5 302.44804 -1720.4604 691.4813 -2411.9417 -2061.3347 1.0074046 19.662693 19.662693 19.662693 7602.0199 -2132.3484 -1395.3885 -5696.0792 -3074.6054 - 90 45 308.11692 -1720.6535 704.44196 -2425.0955 -2033.435 1.0073799 19.662854 19.662854 19.662854 7602.2067 -1815.6877 -1349.0178 -5298.7313 -2821.1456 - 91 45.5 307.46778 -1720.3444 702.95784 -2423.3023 -1952.0845 1.0073556 19.663012 19.663012 19.663012 7602.3896 -1082.9546 -981.65332 -4205.8074 -2090.1384 - 92 46 300.32849 -1719.5029 686.63541 -2406.1383 -1826.5567 1.0073318 19.663167 19.663167 19.663167 7602.5696 -25.529838 -329.40046 -2541.6596 -965.52997 - 93 46.5 290.03964 -1718.4162 663.11221 -2381.5284 -1681.7845 1.0073081 19.663321 19.663321 19.663321 7602.7482 1125.6382 426.11466 -560.61955 330.37777 - 94 47 281.61831 -1717.5356 643.85867 -2361.3943 -1550.0825 1.0072844 19.663475 19.663475 19.663475 7602.9274 2068.1821 1040.749 1421.6884 1510.2065 - 95 47.5 278.9009 -1717.1693 637.64592 -2354.8153 -1459.0611 1.0072603 19.663632 19.663632 19.663632 7603.1086 2542.2942 1323.8671 3117.0636 2327.7416 - 96 48 282.55221 -1717.2663 645.99384 -2363.2602 -1422.2892 1.0072359 19.663791 19.663791 19.663791 7603.2931 2428.2253 1224.8086 4327.4998 2660.1779 - 97 48.5 290.22947 -1717.5166 663.54621 -2381.0628 -1437.3924 1.007211 19.663953 19.663953 19.663953 7603.4814 1774.0171 845.9278 4958.5578 2526.1676 - 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 - 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 - 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 -Loop time of 78.8698 on 1 procs for 100 steps with 768 atoms - -Performance: 0.055 ns/day, 438.166 hours/ns, 1.268 timesteps/s, 973.757 atom-step/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 78.247 | 78.247 | 78.247 | 0.0 | 99.21 -Bond | 5.8265e-05 | 5.8265e-05 | 5.8265e-05 | 0.0 | 0.00 -Neigh | 0.058457 | 0.058457 | 0.058457 | 0.0 | 0.07 -Comm | 0.0076119 | 0.0076119 | 0.0076119 | 0.0 | 0.01 -Output | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.23 -Modify | 0.3717 | 0.3717 | 0.3717 | 0.0 | 0.47 -Other | | 0.001459 | | | 0.00 - -Nlocal: 768 ave 768 max 768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6621 ave 6621 max 6621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 215635 ave 215635 max 215635 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 215635 -Ave neighs/atom = 280.77474 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) - -[MBX] Total MBX fix/pair time= 79.709049 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.22381 0.22381 0.22381 11 0.28% -[MBX] UPDATE_XYZ : 0.026862 0.026862 0.026862 101 0.03% -[MBX] ACCUMULATE_F : 0.05922 0.05922 0.05922 505 0.07% -[MBX] E1B : 0.23688 0.23688 0.23688 101 0.30% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.5477 4.5477 4.5477 101 5.71% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 34.056 34.056 34.056 101 42.73% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.19159 0.19159 0.19159 101 0.24% -[MBX] DISP : 3.797 3.797 3.797 101 4.76% -[MBX] DISP_PME : 1.4076 1.4076 1.4076 101 1.77% -[MBX] BUCK : 3.3496 3.3496 3.3496 202 4.20% -[MBX] ELE : 31.351 31.351 31.351 101 39.33% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.07131 0.07131 0.07131 11 0.09% -[MBX] UPDATE_XYZ_LOCAL : 0.029316 0.029316 0.029316 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.025898 0.025898 0.025898 404 0.03% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.6679 2.6679 2.6679 101 3.35% -[MBX] ELE_PERMDIP_PME : 0.96093 0.96093 0.96093 101 1.21% -[MBX] ELE_DIPFIELD_REAL : 9.6138 9.6138 9.6138 1144 12.06% -[MBX] ELE_DIPFIELD_PME : 10.98 10.98 10.98 1144 13.78% -[MBX] ELE_GRAD_REAL : 2.6002 2.6002 2.6002 101 3.26% -[MBX] ELE_GRAD_PME : 3.2304 3.2304 3.2304 101 4.05% -[MBX] ELE_GRAD_FIN : 0.04034 0.04034 0.04034 101 0.05% -[MBX] ELE_PME_SETUP : 0.00015366 0.00015366 0.00015366 1346 0.00% -[MBX] ELE_PME_C : 1.913 1.913 1.913 202 2.40% -[MBX] ELE_PME_D : 12.064 12.064 12.064 1245 15.13% -[MBX] ELE_PME_E : 1.1637 1.1637 1.1637 101 1.46% -[MBX] DISP_PME_SETUP : 0.11658 0.11658 0.11658 101 0.15% -[MBX] DISP_PME_E : 1.2392 1.2392 1.2392 101 1.55% -[MBX] ELE_COMM_REVFOR : 0.013382 0.013382 0.013382 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00021569 0.00021569 0.00021569 11 0.00% -[MBX] ELE_COMM_REV : 0.00052451 0.00052451 0.00052451 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.0010249 0.0010249 0.0010249 11 0.00% -[MBX] ELE_COMM_FOR : 0.0088319 0.0088319 0.0088319 1234 0.01% -Total wall time: 0:01:19 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 deleted file mode 100644 index d7b6c804eb6..00000000000 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.1Oct5.256h2o_dipole.g++.1 +++ /dev/null @@ -1,334 +0,0 @@ -LAMMPS (10 Sep 2025 - Development - 06700059df-modified) - using 1 OpenMP thread(s) per MPI task -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 768 atoms - reading velocities ... - 768 velocities - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 512 bonds - reading angles ... - 256 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.010 seconds -#read_restart restart.old - -pair_style mbx 9.0 -pair_modify mix arithmetic - -bond_style none -angle_style none -dihedral_style none -improper_style none - -pair_coeff * * 1 h2o 1 2 2 json mbx.json - -neighbor 2.0 bin -neigh_modify every 1 delay 10 - -timestep 0.5 - -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eperm equal c_mbx[7] -variable eind equal c_mbx[8] -variable eele equal c_mbx[9] -variable etot equal c_mbx[10] - -fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 - -velocity all create 298 428459 rot yes dist gaussian -velocity all zero linear -velocity all zero angular - -thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press -thermo 1 -thermo_modify flush yes - - -# Dipole moments in Debye units ## -variable dipnorm_tot atom sqrt(f__FIX_MBX_INTERNAL[7]*f__FIX_MBX_INTERNAL[7]+f__FIX_MBX_INTERNAL[8]*f__FIX_MBX_INTERNAL[8]+f__FIX_MBX_INTERNAL[9]*f__FIX_MBX_INTERNAL[9])/0.2081943 # original (total dipole) -variable dipnorm_ind atom sqrt(f__FIX_MBX_INTERNAL[4]*f__FIX_MBX_INTERNAL[4]+f__FIX_MBX_INTERNAL[5]*f__FIX_MBX_INTERNAL[5]+f__FIX_MBX_INTERNAL[6]*f__FIX_MBX_INTERNAL[6])/0.2081943 # induced -variable dipnorm_perm atom sqrt(f__FIX_MBX_INTERNAL[1]*f__FIX_MBX_INTERNAL[1]+f__FIX_MBX_INTERNAL[2]*f__FIX_MBX_INTERNAL[2]+f__FIX_MBX_INTERNAL[3]*f__FIX_MBX_INTERNAL[3])/0.2081943 # perm - -variable dipx_perm atom f__FIX_MBX_INTERNAL[1]/0.2081943 -variable dipy_perm atom f__FIX_MBX_INTERNAL[2]/0.2081943 -variable dipz_perm atom f__FIX_MBX_INTERNAL[3]/0.2081943 -variable dipx_ind atom f__FIX_MBX_INTERNAL[4]/0.2081943 -variable dipy_ind atom f__FIX_MBX_INTERNAL[5]/0.2081943 -variable dipz_ind atom f__FIX_MBX_INTERNAL[6]/0.2081943 - -# Dump details ## -dump 3 all custom 8 dump.dipoles id mol type q x y z v_dipx_perm v_dipy_perm v_dipz_perm v_dipnorm_perm v_dipx_ind v_dipy_ind v_dipz_ind v_dipnorm_ind -dump_modify 3 sort id - -fix thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press)" file thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press" -fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" - -dump 1 all custom 1 dump.lammpstrj id mol type q x y z -dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" - -restart 10 restart.1 restart.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes - Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press - 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2460.2105 -301.45156 -268.52225 630.07891 - 1 0.5 305.62972 -1731.7843 698.75552 -2430.5398 -1604.5034 1.0085626 19.655165 19.655165 19.655165 7593.2915 3138.8099 -41.803501 351.08169 1149.3627 - 2 1 307.94789 -1731.9047 704.05551 -2435.9602 -1540.7471 1.0085623 19.655167 19.655167 19.655167 7593.2936 3740.6552 267.22945 1170.6487 1726.1778 - 3 1.5 304.02269 -1731.5171 695.08139 -2426.5985 -1475.0933 1.0085617 19.65517 19.65517 19.65517 7593.298 4211.0586 587.78095 2147.7766 2315.5387 - 4 2 296.33781 -1730.8409 677.51159 -2408.3525 -1423.0547 1.0085607 19.655177 19.655177 19.655177 7593.3056 4415.2029 810.45952 3112.3712 2779.3446 - 5 2.5 289.33007 -1730.2151 661.48994 -2391.705 -1404.514 1.0085592 19.655187 19.655187 19.655187 7593.3171 4199.798 803.74652 3819.7957 2941.1134 - 6 3 287.03927 -1730.0127 656.25252 -2386.2652 -1434.0533 1.0085571 19.6552 19.6552 19.6552 7593.3327 3485.4038 487.13812 4045.0696 2672.5372 - 7 3.5 290.72716 -1730.3934 664.68406 -2395.0774 -1512.1126 1.0085546 19.655217 19.655217 19.655217 7593.352 2341.0968 -110.64693 3682.8151 1971.0883 - 8 4 297.96981 -1731.1173 681.24282 -2412.3601 -1622.4535 1.0085516 19.655236 19.655236 19.655236 7593.374 989.82613 -846.51609 2800.403 981.23767 - 9 4.5 304.14027 -1731.7253 695.35022 -2427.0755 -1738.3239 1.0085485 19.655256 19.655256 19.655256 7593.3974 -271.0439 -1519.2957 1611.5846 -59.585005 - 10 5 305.25525 -1731.8906 697.89937 -2429.79 -1833.7871 1.0085454 19.655276 19.655276 19.655276 7593.4207 -1193.1299 -1957.4209 390.18187 -920.12298 - 11 5.5 300.11899 -1731.5867 686.15644 -2417.7431 -1893.2843 1.0085425 19.655295 19.655295 19.655295 7593.4428 -1671.5588 -2084.9475 -623.8573 -1460.1212 - 12 6 290.63228 -1731.0079 664.46714 -2395.475 -1914.9849 1.0085399 19.655313 19.655313 19.655313 7593.4628 -1760.226 -1933.3885 -1290.2837 -1661.2994 - 13 6.5 280.63716 -1730.389 641.61549 -2372.0045 -1907.8224 1.0085375 19.655328 19.655328 19.655328 7593.4805 -1610.8089 -1607.1663 -1588.6474 -1602.2075 - 14 7 274.32768 -1729.924 627.19024 -2357.1143 -1884.982 1.0085354 19.655341 19.655341 19.655341 7593.4961 -1382.9817 -1231.8723 -1585.6152 -1400.1564 - 15 7.5 274.75041 -1729.8343 628.15672 -2357.9911 -1856.8423 1.0085336 19.655353 19.655353 19.655353 7593.5097 -1172.8558 -903.48412 -1364.2562 -1146.8654 - 16 8 282.29701 -1730.2951 645.41038 -2375.7055 -1825.2199 1.008532 19.655363 19.655363 19.655363 7593.5217 -976.34951 -642.75455 -952.36673 -857.15693 - 17 8.5 293.79613 -1731.1665 671.7006 -2402.8671 -1781.6087 1.0085306 19.655373 19.655373 19.655373 7593.5325 -695.72628 -374.87298 -295.85645 -455.48524 - 18 9 303.58441 -1731.954 694.07937 -2426.0333 -1712.4947 1.0085292 19.655382 19.655382 19.655382 7593.5427 -198.84267 31.594961 694.38953 175.71394 - 19 9.5 306.6192 -1732.1617 701.01776 -2433.1795 -1610.2222 1.0085279 19.655391 19.655391 19.655391 7593.5531 588.67652 668.66754 2045.9306 1101.0915 - 20 10 301.53242 -1731.6935 689.38795 -2421.0814 -1482.5519 1.0085263 19.655401 19.655401 19.655401 7593.5651 1607.7073 1496.5579 3644.836 2249.7004 - 21 10.5 291.29843 -1730.8629 665.99016 -2396.853 -1353.7343 1.0085243 19.655414 19.655414 19.655414 7593.5802 2652.5442 2328.9889 5234.6393 3405.3908 - 22 11 281.36557 -1730.0697 643.28084 -2373.3505 -1256.2678 1.0085216 19.655431 19.655431 19.655431 7593.6 3432.1608 2907.8353 6494.9622 4278.3194 - 23 11.5 276.96393 -1729.6479 633.21745 -2362.8653 -1218.5734 1.0085182 19.655453 19.655453 19.655453 7593.6258 3684.0108 3013.0974 7147.4905 4614.8663 - 24 12 280.73309 -1729.8376 641.83483 -2371.6724 -1253.7458 1.0085139 19.655481 19.655481 19.655481 7593.6579 3291.4708 2559.368 7046.0532 4298.964 - 25 12.5 291.2409 -1730.5934 665.85863 -2396.4521 -1353.2683 1.0085089 19.655514 19.655514 19.655514 7593.696 2349.0282 1646.751 6225.562 3407.1137 - 26 13 303.37386 -1731.54 693.59799 -2425.138 -1489.4155 1.0085032 19.655551 19.655551 19.655551 7593.7389 1136.3369 534.34804 4888.1769 2186.2873 - 27 13.5 310.72951 -1732.2254 710.41508 -2442.6405 -1625.9762 1.0084971 19.65559 19.65559 19.65559 7593.7847 6.8290863 -460.89017 3332.2067 959.38187 - 28 14 308.60007 -1732.3555 705.54657 -2437.902 -1731.8609 1.0084908 19.655631 19.655631 19.655631 7593.832 -756.01266 -1090.1391 1859.549 4.4657643 - 29 14.5 296.02272 -1731.8523 676.79121 -2408.6435 -1791.319 1.0084846 19.655672 19.655672 19.655672 7593.8792 -1044.7292 -1260.7464 694.62302 -536.95086 - 30 15 276.32965 -1730.8616 631.76732 -2362.6289 -1807.3749 1.0084784 19.655712 19.655712 19.655712 7593.9257 -949.56248 -1052.6068 -70.433064 -690.86744 - 31 15.5 256.06415 -1729.7727 585.43469 -2315.2074 -1797.5247 1.0084723 19.655751 19.655751 19.655751 7593.9712 -688.66796 -664.66799 -481.92843 -611.75479 - 32 16 242.29969 -1729.0997 553.96525 -2283.065 -1782.8369 1.0084664 19.65579 19.65579 19.65579 7594.0159 -477.75789 -315.35229 -662.51086 -485.20701 - 33 16.5 239.31552 -1729.177 547.1426 -2276.3196 -1775.3032 1.0084606 19.655828 19.655828 19.655828 7594.0599 -404.68176 -135.55372 -709.2162 -416.48389 - 34 17 246.43915 -1729.9559 563.42922 -2293.3852 -1770.1728 1.0084548 19.655865 19.655865 19.655865 7594.1034 -376.43674 -99.582874 -613.35347 -363.12436 - 35 17.5 258.33911 -1731.0443 590.63588 -2321.6802 -1747.792 1.0084491 19.655902 19.655902 19.655902 7594.1463 -166.61899 -31.341469 -255.68972 -151.21673 - 36 18 267.57413 -1731.9269 611.74973 -2343.6767 -1684.1239 1.0084434 19.655939 19.655939 19.655939 7594.1891 465.64813 308.98346 520.2186 431.61673 - 37 18.5 268.04523 -1732.1958 612.8268 -2345.0226 -1564.7576 1.0084376 19.655977 19.655977 19.655977 7594.2324 1645.3726 1092.1929 1797.8379 1511.8011 - 38 19 257.7647 -1731.7025 589.32262 -2321.0251 -1395.5816 1.0084316 19.656016 19.656016 19.656016 7594.2779 3297.718 2307.2167 3499.5272 3034.8206 - 39 19.5 239.86038 -1730.6212 548.38831 -2279.0096 -1205.182 1.008425 19.656059 19.656059 19.656059 7594.3275 5142.5422 3727.1422 5362.7292 4744.1378 - 40 20 221.34666 -1729.426 506.06072 -2235.4868 -1037.1795 1.0084175 19.656107 19.656107 19.656107 7594.3838 6775.3693 4978.8027 6996.3612 6250.1777 - 41 20.5 209.91709 -1728.7005 479.92952 -2208.63 -934.65108 1.0084089 19.656163 19.656163 19.656163 7594.4487 7811.6066 5692.3274 8003.8974 7169.2771 - 42 21 210.123 -1728.8142 480.40028 -2209.2145 -923.16544 1.008399 19.656228 19.656228 19.656228 7594.5235 8036.0163 5659.8026 8125.9809 7273.9333 - 43 21.5 220.9426 -1729.7079 505.13694 -2234.8449 -1000.4688 1.0083877 19.656301 19.656301 19.656301 7594.6084 7483.8298 4926.214 7341.9046 6583.9828 - 44 22 236.18777 -1730.8751 539.99169 -2270.8668 -1137.9228 1.0083752 19.656382 19.656382 19.656382 7594.7025 6412.301 3772.219 5875.8074 5353.4424 - 45 22.5 247.69375 -1731.7018 566.29759 -2297.9993 -1293.3282 1.0083618 19.65647 19.65647 19.65647 7594.804 5181.6705 2596.179 4095.4978 3957.7824 - 46 23 249.28094 -1731.8452 569.92636 -2301.7716 -1428.1715 1.0083476 19.656562 19.656562 19.656562 7594.9109 4108.4642 1750.4018 2366.02 2741.6287 - 47 23.5 239.25449 -1731.2448 547.00307 -2278.2479 -1520.5968 1.0083328 19.656658 19.656658 19.656658 7595.0217 3354.6781 1414.3822 936.17809 1901.7462 - 48 24 220.96407 -1730.0656 505.18601 -2235.2516 -1570.2124 1.0083178 19.656755 19.656755 19.656755 7595.1351 2891.2845 1551.3209 -113.17148 1443.1446 - 49 24.5 201.58674 -1728.75 460.88399 -2189.634 -1593.8806 1.0083025 19.656855 19.656855 19.656855 7595.2505 2550.6782 1949.3945 -847.3488 1217.5746 - 50 25 189.11404 -1727.8893 432.36788 -2160.2572 -1613.6947 1.0082869 19.656956 19.656956 19.656956 7595.3677 2148.2608 2329.8521 -1385.3801 1030.911 - 51 25.5 188.49428 -1727.8871 430.95095 -2158.8381 -1642.3494 1.0082712 19.657058 19.657058 19.657058 7595.4862 1611.9745 2487.2031 -1782.5959 772.19391 - 52 26 199.06358 -1728.6712 455.11535 -2183.7865 -1674.0675 1.0082553 19.657162 19.657162 19.657162 7595.6058 1042.3413 2397.8016 -1961.3592 492.92792 - 53 26.5 214.96149 -1729.7453 491.46244 -2221.2077 -1686.6699 1.0082393 19.657265 19.657265 19.657265 7595.7261 668.56797 2233.5587 -1735.5703 388.85213 - 54 27 228.27378 -1730.5054 521.89807 -2252.4034 -1653.788 1.0082233 19.65737 19.65737 19.65737 7595.847 731.81336 2262.5476 -916.7575 692.53449 - 55 27.5 232.99172 -1730.5521 532.68461 -2263.2368 -1560.3355 1.0082071 19.657475 19.657475 19.657475 7595.9688 1359.5501 2689.6324 560.42842 1536.537 - 56 28 227.78753 -1729.8165 520.78637 -2250.6029 -1413.2793 1.0081907 19.657582 19.657582 19.657582 7596.0928 2485.1431 3526.241 2560.5727 2857.3189 - 57 28.5 216.52594 -1728.5942 495.0392 -2223.6334 -1242.6077 1.0081737 19.657692 19.657692 19.657692 7596.2207 3844.7306 4558.767 4756.9891 4386.8289 - 58 29 206.29211 -1727.4553 471.6418 -2199.0971 -1091.7801 1.0081559 19.657808 19.657808 19.657808 7596.3548 5056.9957 5430.1745 6726.5769 5737.9157 - 59 29.5 203.65842 -1726.9417 465.62043 -2192.5621 -1001.309 1.0081371 19.65793 19.65793 19.65793 7596.4967 5760.5868 5795.6038 8093.19 6549.7935 - 60 30 211.25152 -1727.1598 482.98039 -2210.1402 -993.43974 1.008117 19.65806 19.65806 19.65806 7596.6478 5750.0066 5469.0177 8648.9587 6622.661 - 61 30.5 226.91669 -1727.7615 518.79539 -2246.5569 -1065.9204 1.0080957 19.658199 19.658199 19.658199 7596.8081 5045.6819 4486.0456 8389.5097 5973.7457 - 62 31 245.58709 -1728.3711 561.48117 -2289.8523 -1196.5978 1.0080734 19.658344 19.658344 19.658344 7596.9766 3868.8556 3072.5347 7457.5695 4799.6533 - 63 31.5 261.62952 -1728.8288 598.15869 -2326.9874 -1353.3499 1.0080501 19.658495 19.658495 19.658495 7597.1518 2540.5717 1561.6377 6064.4918 3388.9004 - 64 32 270.33921 -1728.9339 618.07149 -2347.0054 -1504.0896 1.0080263 19.65865 19.65865 19.65865 7597.3318 1354.405 286.21319 4447.2621 2029.2934 - 65 32.5 269.5038 -1728.4073 616.16151 -2344.5689 -1626.4235 1.008002 19.658808 19.658808 19.658808 7597.5145 474.70476 -541.97242 2828.5154 920.41592 - 66 33 260.97786 -1727.2849 596.66881 -2323.9537 -1714.4244 1.0079776 19.658967 19.658967 19.658967 7597.6985 -98.928845 -909.25274 1356.374 116.06413 - 67 33.5 250.38245 -1725.9995 572.44472 -2298.4442 -1777.396 1.0079531 19.659126 19.659126 19.659126 7597.8828 -489.01266 -979.53887 77.04108 -463.83682 - 68 34 244.39934 -1725.0902 558.76565 -2283.8558 -1830.2394 1.0079288 19.659284 19.659284 19.659284 7598.0663 -841.15668 -984.94816 -1020.6383 -948.91438 - 69 34.5 247.296 -1724.8862 565.38823 -2290.2744 -1881.3039 1.0079046 19.659441 19.659441 19.659441 7598.2486 -1220.3963 -1087.1723 -1927.0841 -1411.5509 - 70 35 258.70014 -1725.3515 591.46129 -2316.8128 -1924.726 1.0078807 19.659597 19.659597 19.659597 7598.4289 -1554.0687 -1282.4777 -2560.9356 -1799.1607 - 71 35.5 273.82483 -1726.0777 626.04059 -2352.1183 -1941.8836 1.0078571 19.65975 19.65975 19.65975 7598.6068 -1656.3844 -1403.9469 -2781.8439 -1947.3917 - 72 36 286.05468 -1726.5298 654.00147 -2380.5313 -1911.4434 1.0078339 19.659901 19.659901 19.659901 7598.7819 -1322.0111 -1224.0384 -2459.7138 -1668.5878 - 73 36.5 290.43124 -1726.3409 664.00751 -2390.3484 -1822.5555 1.0078109 19.66005 19.66005 19.66005 7598.9548 -441.89138 -602.05318 -1560.606 -868.18352 - 74 37 286.15381 -1725.4686 654.2281 -2379.6967 -1683.9253 1.0077882 19.660198 19.660198 19.660198 7599.1265 918.09624 406.47193 -200.00818 374.85333 - 75 37.5 276.93363 -1724.2177 633.14817 -2357.3659 -1523.9159 1.0077653 19.660347 19.660347 19.660347 7599.2987 2513.0701 1539.9388 1368.9551 1807.3213 - 76 38 269.00581 -1723.1262 615.02295 -2338.1492 -1381.2299 1.0077422 19.660497 19.660497 19.660497 7599.4734 3993.7639 2431.0373 2829.7703 3084.8572 - 77 38.5 267.67997 -1722.6467 611.9917 -2334.6384 -1290.0843 1.0077184 19.660652 19.660652 19.660652 7599.6524 5028.9286 2771.8986 3907.6507 3902.826 - 78 39 274.47038 -1722.8117 627.51651 -2350.3282 -1267.5035 1.007694 19.660811 19.660811 19.660811 7599.8368 5419.8599 2453.7349 4450.2589 4107.9512 - 79 39.5 286.72093 -1723.2719 655.52471 -2378.7966 -1309.5206 1.0076688 19.660975 19.660975 19.660975 7600.027 5153.6843 1603.592 4441.4768 3732.9177 - 80 40 299.59481 -1723.6433 684.95801 -2408.6013 -1396.9874 1.0076429 19.661143 19.661143 19.661143 7600.2223 4376.0865 510.73431 3954.3465 2947.0558 - 81 40.5 308.52493 -1723.7175 705.37478 -2429.0923 -1505.3722 1.0076164 19.661315 19.661315 19.661315 7600.4217 3311.7005 -499.81937 3097.6311 1969.8374 - 82 41 310.85479 -1723.3685 710.70151 -2434.07 -1613.527 1.0075896 19.661489 19.661489 19.661489 7600.6239 2175.5293 -1186.7819 1984.0303 990.92591 - 83 41.5 306.69386 -1722.6283 701.18844 -2423.8168 -1709.5196 1.0075626 19.661665 19.661665 19.661665 7600.8275 1113.8315 -1464.8166 705.75364 118.25618 - 84 42 298.66564 -1721.7335 682.83368 -2404.5672 -1791.6012 1.0075356 19.661841 19.661841 19.661841 7601.0313 191.28013 -1410.3859 -671.7097 -630.27184 - 85 42.5 290.56777 -1720.8629 664.31967 -2385.1826 -1864.0383 1.0075087 19.662016 19.662016 19.662016 7601.2342 -585.18604 -1206.3151 -2083.1225 -1291.5412 - 86 43 286.04131 -1720.1754 653.97089 -2374.1463 -1931.5532 1.0074821 19.662189 19.662189 19.662189 7601.4353 -1229.3212 -1052.8545 -3437.9988 -1906.7248 - 87 43.5 287.32271 -1719.8934 656.90055 -2376.7939 -1994.0361 1.0074558 19.66236 19.66236 19.66236 7601.6338 -1740.1836 -1071.0757 -4607.2228 -2472.8274 - 88 44 293.93249 -1720.072 672.01235 -2392.0843 -2042.7125 1.0074299 19.662528 19.662528 19.662528 7601.8289 -2072.5191 -1237.452 -5420.6702 -2910.2138 - 89 44.5 302.44804 -1720.4604 691.4813 -2411.9417 -2061.3347 1.0074046 19.662693 19.662693 19.662693 7602.0199 -2132.3484 -1395.3885 -5696.0792 -3074.6054 - 90 45 308.11692 -1720.6535 704.44196 -2425.0955 -2033.435 1.0073799 19.662854 19.662854 19.662854 7602.2067 -1815.6877 -1349.0178 -5298.7313 -2821.1456 - 91 45.5 307.46778 -1720.3444 702.95784 -2423.3023 -1952.0845 1.0073556 19.663012 19.663012 19.663012 7602.3896 -1082.9546 -981.65332 -4205.8074 -2090.1384 - 92 46 300.32849 -1719.5029 686.63541 -2406.1383 -1826.5567 1.0073318 19.663167 19.663167 19.663167 7602.5696 -25.529838 -329.40046 -2541.6596 -965.52997 - 93 46.5 290.03964 -1718.4162 663.11221 -2381.5284 -1681.7845 1.0073081 19.663321 19.663321 19.663321 7602.7482 1125.6382 426.11466 -560.61955 330.37777 - 94 47 281.61831 -1717.5356 643.85867 -2361.3943 -1550.0825 1.0072844 19.663475 19.663475 19.663475 7602.9274 2068.1821 1040.749 1421.6884 1510.2065 - 95 47.5 278.9009 -1717.1693 637.64592 -2354.8153 -1459.0611 1.0072603 19.663632 19.663632 19.663632 7603.1086 2542.2942 1323.8671 3117.0636 2327.7416 - 96 48 282.55221 -1717.2663 645.99384 -2363.2602 -1422.2892 1.0072359 19.663791 19.663791 19.663791 7603.2931 2428.2253 1224.8086 4327.4998 2660.1779 - 97 48.5 290.22947 -1717.5166 663.54621 -2381.0628 -1437.3924 1.007211 19.663953 19.663953 19.663953 7603.4814 1774.0171 845.9278 4958.5578 2526.1676 - 98 49 298.3444 -1717.6699 682.09923 -2399.7691 -1490.8738 1.0071856 19.664118 19.664118 19.664118 7603.6731 749.7945 383.51787 5002.295 2045.2025 - 99 49.5 303.69032 -1717.6577 694.3215 -2411.9792 -1565.0541 1.0071598 19.664286 19.664286 19.664286 7603.8677 -428.98746 35.109599 4522.2203 1376.1141 - 100 50 304.19917 -1717.4072 695.48487 -2412.8921 -1643.8597 1.0071338 19.664455 19.664455 19.664455 7604.0642 -1562.6018 -82.581449 3634.7925 663.20306 -Loop time of 81.6891 on 1 procs for 100 steps with 768 atoms - -Performance: 0.053 ns/day, 453.829 hours/ns, 1.224 timesteps/s, 940.149 atom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 81.083 | 81.083 | 81.083 | 0.0 | 99.26 -Bond | 2.3926e-05 | 2.3926e-05 | 2.3926e-05 | 0.0 | 0.00 -Neigh | 0.056893 | 0.056893 | 0.056893 | 0.0 | 0.07 -Comm | 0.006624 | 0.006624 | 0.006624 | 0.0 | 0.01 -Output | 0.1924 | 0.1924 | 0.1924 | 0.0 | 0.24 -Modify | 0.34857 | 0.34857 | 0.34857 | 0.0 | 0.43 -Other | | 0.001237 | | | 0.00 - -Nlocal: 768 ave 768 max 768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6621 ave 6621 max 6621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 215635 ave 215635 max 215635 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 215635 -Ave neighs/atom = 280.77474 -Ave special neighs/atom = 2 -Neighbor list builds = 10 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) -write_restart restart.new -System init for write_restart ... -Generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule -WARNING: Bonds are defined but no bond style is set (src/force.cpp:198) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:200) -WARNING: Angles are defined but no angle style is set (src/force.cpp:203) -WARNING: Likewise 1-3 special neighbor interactions != 1.0 (src/force.cpp:205) - -[MBX] Total MBX fix/pair time= 82.579885 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.21117 0.21117 0.21117 11 0.26% -[MBX] UPDATE_XYZ : 0.023674 0.023674 0.023674 101 0.03% -[MBX] ACCUMULATE_F : 0.064444 0.064444 0.064444 606 0.08% -[MBX] E1B : 0.22828 0.22828 0.22828 101 0.28% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 4.2927 4.2927 4.2927 101 5.20% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 32.793 32.793 32.793 101 39.71% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.18523 0.18523 0.18523 101 0.22% -[MBX] DISP : 3.6249 3.6249 3.6249 101 4.39% -[MBX] DISP_PME : 1.3722 1.3722 1.3722 101 1.66% -[MBX] BUCK : 8.7197 8.7197 8.7197 202 10.56% -[MBX] ELE : 30.61 30.61 30.61 101 37.07% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.070534 0.070534 0.070534 11 0.09% -[MBX] UPDATE_XYZ_LOCAL : 0.029598 0.029598 0.029598 101 0.04% -[MBX] ACCUMULATE_F_LOCAL : 0.018873 0.018873 0.018873 303 0.02% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 2.6111 2.6111 2.6111 101 3.16% -[MBX] ELE_PERMDIP_PME : 0.94165 0.94165 0.94165 101 1.14% -[MBX] ELE_DIPFIELD_REAL : 9.3677 9.3677 9.3677 1144 11.34% -[MBX] ELE_DIPFIELD_PME : 10.734 10.734 10.734 1144 13.00% -[MBX] ELE_GRAD_REAL : 2.5292 2.5292 2.5292 101 3.06% -[MBX] ELE_GRAD_PME : 3.1881 3.1881 3.1881 101 3.86% -[MBX] ELE_GRAD_FIN : 0.041173 0.041173 0.041173 101 0.05% -[MBX] ELE_PME_SETUP : 8.9081e-05 8.9081e-05 8.9081e-05 1346 0.00% -[MBX] ELE_PME_C : 1.8791 1.8791 1.8791 202 2.28% -[MBX] ELE_PME_D : 11.805 11.805 11.805 1245 14.30% -[MBX] ELE_PME_E : 1.1499 1.1499 1.1499 101 1.39% -[MBX] DISP_PME_SETUP : 0.11126 0.11126 0.11126 101 0.13% -[MBX] DISP_PME_E : 1.2107 1.2107 1.2107 101 1.47% -[MBX] ELE_COMM_REVFOR : 0.013077 0.013077 0.013077 1245 0.02% -[MBX] ELE_COMM_REVSET : 0.00021655 0.00021655 0.00021655 11 0.00% -[MBX] ELE_COMM_REV : 0.00061239 0.00061239 0.00061239 1234 0.00% -[MBX] ELE_COMM_FORSET : 0.00094583 0.00094583 0.00094583 11 0.00% -[MBX] ELE_COMM_FOR : 0.008454 0.008454 0.008454 1234 0.01% -Total wall time: 0:01:22 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 new file mode 100644 index 00000000000..68013bcc081 --- /dev/null +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 @@ -0,0 +1,267 @@ +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-148-gcf68ceb8e3-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + reading velocities ... + 768 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (0.00033828339 0.00033828339 0.00033828339) to (19.655503 19.655503 19.655503) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 512 bonds + reading angles ... + 256 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds + +pair_style mbx 9.0 + +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD + +pair_coeff * * 1 h2o 1 2 2 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +#fix RIGID all shake 0.0001 20 0 b 1 a 1 +fix 1 all npt temp 298 298 100 iso 1.0 1.0 1000 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + + +# Dipole moments in Debye units ## +variable dipnorm_tot atom sqrt(f__FIX_MBX_INTERNAL[7]*f__FIX_MBX_INTERNAL[7]+f__FIX_MBX_INTERNAL[8]*f__FIX_MBX_INTERNAL[8]+f__FIX_MBX_INTERNAL[9]*f__FIX_MBX_INTERNAL[9])/0.2081943 # original (total dipole) +variable dipnorm_ind atom sqrt(f__FIX_MBX_INTERNAL[4]*f__FIX_MBX_INTERNAL[4]+f__FIX_MBX_INTERNAL[5]*f__FIX_MBX_INTERNAL[5]+f__FIX_MBX_INTERNAL[6]*f__FIX_MBX_INTERNAL[6])/0.2081943 # induced +variable dipnorm_perm atom sqrt(f__FIX_MBX_INTERNAL[1]*f__FIX_MBX_INTERNAL[1]+f__FIX_MBX_INTERNAL[2]*f__FIX_MBX_INTERNAL[2]+f__FIX_MBX_INTERNAL[3]*f__FIX_MBX_INTERNAL[3])/0.2081943 # perm + +variable dipx_perm atom f__FIX_MBX_INTERNAL[1]/0.2081943 +variable dipy_perm atom f__FIX_MBX_INTERNAL[2]/0.2081943 +variable dipz_perm atom f__FIX_MBX_INTERNAL[3]/0.2081943 +variable dipx_ind atom f__FIX_MBX_INTERNAL[4]/0.2081943 +variable dipy_ind atom f__FIX_MBX_INTERNAL[5]/0.2081943 +variable dipz_ind atom f__FIX_MBX_INTERNAL[6]/0.2081943 + +# Dump details ## +dump 3 all custom 8 dump.dipoles id mol type q x y z v_dipx_perm v_dipy_perm v_dipz_perm v_dipnorm_perm v_dipx_ind v_dipy_ind v_dipz_ind v_dipnorm_ind +dump_modify 3 sort id + +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +# restart 10 restart.1 restart.2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -1731.1398 681.31183 -2412.4517 -1661.3647 1.0085627 19.655164 19.655164 19.655164 7593.2911 2461.8369 -310.60207 -260.99812 630.07891 + 1 0.5 305.62775 -1731.7838 698.75101 -2430.5349 -1604.1604 1.0085626 19.655165 19.655165 19.655165 7593.2915 3142.8129 -49.500458 364.05579 1152.4561 + 2 1 307.93402 -1731.9033 704.02379 -2435.9271 -1540.1261 1.0085623 19.655167 19.655167 19.655167 7593.2936 3746.3787 260.48522 1188.4526 1731.7722 + 3 1.5 303.9937 -1731.5145 695.0151 -2426.5296 -1474.3196 1.0085617 19.65517 19.65517 19.65517 7593.298 4217.2951 581.20066 2169.0096 2322.5018 + 4 2 296.29825 -1730.8375 677.42115 -2408.2586 -1422.3017 1.0085607 19.655177 19.655177 19.655177 7593.3057 4420.3342 803.05536 3134.9506 2786.1134 + 5 2.5 289.28952 -1730.2117 661.39723 -2391.609 -1403.9703 1.0085592 19.655187 19.655187 19.655187 7593.3172 4202.1271 794.54315 3841.3086 2945.9929 + 6 3 287.0064 -1730.0104 656.17736 -2386.1878 -1433.8797 1.0085571 19.655201 19.655201 19.655201 7593.3328 3483.5568 475.4412 4063.2546 2674.0842 + 7 3.5 290.70362 -1730.3925 664.63025 -2395.0228 -1512.4048 1.0085545 19.655217 19.655217 19.655217 7593.3522 2334.38 -125.04179 3695.988 1968.4421 + 8 4 297.9483 -1731.1172 681.19364 -2412.3108 -1623.2223 1.0085516 19.655236 19.655236 19.655236 7593.3742 978.38436 -863.23287 2807.732 974.29449 + 9 4.5 304.1085 -1731.7248 695.27757 -2427.0024 -1739.5067 1.0085485 19.655256 19.655256 19.655256 7593.3976 -286.39472 -1537.5109 1613.0927 -70.270958 + 10 5 305.20311 -1731.8889 697.78017 -2429.669 -1835.2669 1.0085454 19.655277 19.655277 19.655277 7593.421 -1211.14 -1975.9958 386.63227 -933.5012 + 11 5.5 300.04419 -1731.5836 685.98543 -2417.569 -1894.9316 1.0085425 19.655296 19.655296 19.655296 7593.443 -1690.98 -2102.807 -631.28653 -1475.0245 + 12 6 290.5412 -1731.004 664.25892 -2395.2629 -1916.6676 1.0085398 19.655313 19.655313 19.655313 7593.463 -1779.9564 -1949.6549 -1299.9765 -1676.5293 + 13 6.5 280.54125 -1730.3851 641.39621 -2371.7813 -1909.4145 1.0085375 19.655328 19.655328 19.655328 7593.4807 -1629.9189 -1621.2443 -1598.6906 -1616.6179 + 14 7 274.23791 -1729.9209 626.985 -2356.9059 -1886.3696 1.0085354 19.655341 19.655341 19.655341 7593.4961 -1400.6947 -1243.4851 -1593.9631 -1412.7143 + 15 7.5 274.67265 -1729.8323 627.97895 -2357.8113 -1857.9233 1.0085336 19.655353 19.655353 19.655353 7593.5096 -1188.49 -912.5375 -1368.9065 -1156.6446 + 16 8 282.22973 -1730.2941 645.25656 -2375.5507 -1825.9123 1.0085321 19.655363 19.655363 19.655363 7593.5215 -989.39748 -649.27115 -951.58818 -863.41894 + 17 8.5 293.73139 -1731.1656 671.55259 -2402.7182 -1781.87 1.0085306 19.655373 19.655373 19.655373 7593.5323 -706.02695 -379.02781 -288.50178 -457.85218 + 18 9 303.51319 -1731.9521 693.91654 -2425.8686 -1712.3334 1.0085293 19.655381 19.655381 19.655381 7593.5423 -206.67568 29.325988 708.81014 177.15348 + 19 9.5 306.53881 -1732.1583 700.83394 -2432.9922 -1609.7256 1.0085279 19.65539 19.65539 19.65539 7593.5527 582.39119 667.35719 2066.887 1105.5451 + 20 10 301.44803 -1731.69 689.19499 -2420.885 -1481.8674 1.0085263 19.6554 19.6554 19.6554 7593.5646 1601.7277 1494.8714 3670.9486 2255.8492 + 21 10.5 291.21481 -1730.8605 665.79899 -2396.6595 -1353.0494 1.0085243 19.655413 19.655413 19.655413 7593.5796 2645.3952 2325.386 5263.8838 3411.555 + 22 11 281.28084 -1730.0673 643.08713 -2373.1545 -1255.755 1.0085217 19.65543 19.65543 19.65543 7593.5993 3422.6014 2901.1578 6525.0281 4282.9291 + 23 11.5 276.87457 -1729.6445 633.01315 -2362.6577 -1218.3897 1.0085183 19.655453 19.655453 19.655453 7593.625 3671.1482 3002.5139 7175.8231 4616.4951 + 24 12 280.63936 -1729.8338 641.62051 -2371.4544 -1254.012 1.0085141 19.65548 19.65548 19.65548 7593.657 3274.9468 2544.367 7070.2669 4296.5269 + 25 12.5 291.14418 -1730.5902 665.63751 -2396.2277 -1354.058 1.008509 19.655513 19.655513 19.655513 7593.6951 2329.0309 1627.308 6243.5232 3399.954 + 26 13 303.27158 -1731.5375 693.36414 -2424.9017 -1490.7322 1.0085033 19.65555 19.65555 19.65555 7593.7378 1113.5704 511.11773 4898.4402 2174.3761 + 27 13.5 310.61407 -1732.2229 710.15113 -2442.374 -1627.75 1.0084972 19.655589 19.655589 19.655589 7593.7836 -17.710741 -486.57444 3334.3122 943.34235 + 28 14 308.4633 -1732.3517 705.23388 -2437.5856 -1733.9652 1.008491 19.65563 19.65563 19.65563 7593.8307 -781.35597 -1116.4799 1854.1273 -14.569507 + 29 14.5 295.86322 -1731.8464 676.42655 -2408.273 -1793.6016 1.0084847 19.655671 19.655671 19.655671 7593.8777 -1070.2353 -1285.9528 683.34637 -557.61391 + 30 15 276.15727 -1730.8542 631.37321 -2362.2274 -1809.6882 1.0084786 19.655711 19.655711 19.655711 7593.924 -974.88816 -1075.3604 -85.217329 -711.82197 + 31 15.5 255.89625 -1729.7656 585.05082 -2314.8165 -1799.7168 1.0084726 19.65575 19.65575 19.65575 7593.9693 -713.21572 -684.15402 -497.46606 -631.61193 + 32 16 242.15062 -1729.0942 553.62444 -2282.7186 -1784.7657 1.0084667 19.655788 19.655788 19.655788 7594.0138 -500.79186 -331.17593 -676.05284 -502.67354 + 33 16.5 239.1893 -1729.1724 546.85403 -2276.0264 -1776.8224 1.0084609 19.655826 19.655826 19.655826 7594.0576 -425.29073 -147.18828 -718.24925 -430.24275 + 34 17 246.33128 -1729.9515 563.18261 -2293.1341 -1771.1575 1.0084551 19.655863 19.655863 19.655863 7594.1007 -394.00513 -106.26895 -615.89161 -372.05523 + 35 17.5 258.24144 -1731.0399 590.41258 -2321.4525 -1748.1657 1.0084495 19.6559 19.6559 19.6559 7594.1434 -181.26587 -32.371063 -250.25697 -154.6313 + 36 18 267.47656 -1731.9227 611.52666 -2343.4493 -1683.8741 1.0084438 19.655936 19.655936 19.655936 7594.1858 453.0454 313.93963 534.51734 433.83412 + 37 18.5 267.9357 -1732.1915 612.57638 -2344.7679 -1563.9514 1.0084381 19.655974 19.655974 19.655974 7594.2289 1633.1772 1102.8046 1821.1448 1519.0422 + 38 19 257.63044 -1731.6977 589.01565 -2320.7133 -1394.3671 1.0084321 19.656013 19.656013 19.656013 7594.274 3283.7378 2322.4014 3531.0972 3045.7455 + 39 19.5 239.69151 -1730.615 548.00223 -2278.6172 -1203.7766 1.0084256 19.656055 19.656055 19.656055 7594.3234 5124.6895 3745.0405 5400.5882 4756.7727 + 40 20 221.14295 -1729.4168 505.59499 -2235.0118 -1035.8607 1.0084181 19.656104 19.656104 19.656104 7594.3794 6752.0038 4996.8546 7037.1568 6262.0051 + 41 20.5 209.69589 -1728.6881 479.42379 -2208.1119 -933.73875 1.0084095 19.656159 19.656159 19.656159 7594.4441 7781.8785 5707.3758 8042.9665 7177.4069 + 42 21 209.91575 -1728.8029 479.92646 -2208.7294 -922.95774 1.0083996 19.656224 19.656224 19.656224 7594.5187 8000.2488 5668.6097 8158.2762 7275.7116 + 43 21.5 220.76906 -1729.7025 504.74017 -2234.4426 -1001.1378 1.0083884 19.656297 19.656297 19.656297 7594.6034 7443.4993 4926.589 7363.6054 6577.8979 + 44 22 236.03186 -1730.8731 539.63522 -2270.5084 -1139.4338 1.0083759 19.656378 19.656378 19.656378 7594.6972 6369.5818 3764.2426 5885.5327 5339.7857 + 45 22.5 247.51488 -1731.6979 565.88865 -2297.5865 -1295.4642 1.0083625 19.656465 19.656465 19.656465 7594.7984 5138.9597 2582.3337 4094.1024 3938.4653 + 46 23 249.04469 -1731.8373 569.38622 -2301.2235 -1430.6305 1.0083483 19.656557 19.656557 19.656557 7594.9051 4068.0086 1734.4276 2355.6414 2719.3592 + 47 23.5 238.94858 -1731.2335 546.30368 -2277.5372 -1523.0773 1.0083337 19.656652 19.656652 19.656652 7595.0156 3318.1889 1399.9777 919.58716 1879.2513 + 48 24 220.59727 -1730.0518 504.34741 -2234.3992 -1572.4579 1.0083186 19.65675 19.65675 19.65675 7595.1287 2859.9313 1541.2101 -132.89144 1422.75 + 49 24.5 201.1818 -1728.7353 459.9582 -2188.6935 -1595.6881 1.0083034 19.656849 19.656849 19.656849 7595.2437 2525.2504 1945.092 -866.96815 1201.1247 + 50 25 188.69771 -1727.8757 431.41605 -2159.2917 -1614.9132 1.0082879 19.65695 19.65695 19.65695 7595.3604 2129.3728 2331.9662 -1401.9762 1019.7876 + 51 25.5 188.08537 -1727.8755 430.01607 -2157.8916 -1642.8614 1.0082722 19.657052 19.657052 19.657052 7595.4786 1600.1347 2496.0662 -1793.7985 767.46745 + 52 26 198.66669 -1728.6609 454.20794 -2182.8688 -1673.7841 1.0082564 19.657155 19.657155 19.657155 7595.5978 1037.6972 2413.7371 -1965.2514 495.39431 + 53 26.5 214.57057 -1729.7351 490.56868 -2220.3038 -1685.5474 1.0082405 19.657258 19.657258 19.657258 7595.7177 670.41258 2256.7055 -1730.4377 398.89347 + 54 27 227.87941 -1730.4945 520.99643 -2251.4909 -1651.8538 1.0082245 19.657362 19.657362 19.657362 7595.8381 738.37004 2292.5831 -901.26123 709.8973 + 55 27.5 232.58657 -1730.5402 531.75833 -2262.2985 -1557.7061 1.0082083 19.657467 19.657467 19.657467 7595.9596 1368.0421 2725.6086 586.84699 1560.1659 + 56 28 227.36865 -1729.8039 519.82871 -2249.6326 -1410.1549 1.0081919 19.657573 19.657573 19.657573 7596.0832 2492.3241 3566.6081 2597.3028 2885.4117 + 57 28.5 216.09215 -1728.5822 494.04743 -2222.6296 -1239.2452 1.008175 19.657683 19.657683 19.657683 7596.2109 3847.5168 4601.4675 4802.2521 4417.0788 + 58 29 205.83675 -1727.4448 470.60071 -2198.0455 -1088.4483 1.0081572 19.657799 19.657799 19.657799 7596.3446 5053.1652 5472.7452 6777.7995 5767.9033 + 59 29.5 203.16592 -1726.931 464.49445 -2191.4254 -998.26028 1.0081384 19.657921 19.657921 19.657921 7596.4864 5749.2649 5835.2972 8147.1101 6577.2241 + 60 30 210.70938 -1727.1447 481.74092 -2208.8856 -990.90331 1.0081184 19.658051 19.658051 19.658051 7596.6373 5731.743 5502.7697 8701.7707 6645.4278 + 61 30.5 226.33789 -1727.741 517.47208 -2245.213 -1064.1106 1.0080972 19.658189 19.658189 19.658189 7596.7974 5022.101 4510.7532 8436.8566 5989.9036 + 62 31 245.01053 -1728.3521 560.163 -2288.5151 -1195.6827 1.0080748 19.658335 19.658335 19.658335 7596.9658 3842.0862 3086.2017 7494.9567 4807.7482 + 63 31.5 261.08032 -1728.8173 596.90306 -2325.7204 -1353.3389 1.0080516 19.658486 19.658486 19.658486 7597.1409 2512.9725 1564.9697 6088.7617 3388.9013 + 64 32 269.79711 -1728.9251 616.83208 -2345.7572 -1504.7683 1.0080277 19.658641 19.658641 19.658641 7597.3207 1328.3209 282.92991 4458.0227 2023.0912 + 65 32.5 268.92628 -1728.3938 614.84113 -2343.235 -1627.421 1.0080035 19.658798 19.658798 19.658798 7597.5033 452.22206 -546.30276 2827.9594 911.2929 + 66 33 260.3418 -1727.2649 595.21459 -2322.4795 -1715.3672 1.0079791 19.658957 19.658957 19.658957 7597.6872 -116.26676 -909.31142 1347.7075 107.37643 + 67 33.5 249.69892 -1725.9754 570.88198 -2296.8574 -1777.9974 1.0079547 19.659116 19.659116 19.659116 7597.8713 -500.20249 -971.59181 63.347336 -469.48232 + 68 34 243.70126 -1725.066 557.16963 -2282.2356 -1830.3139 1.0079303 19.659274 19.659274 19.659274 7598.0547 -845.49773 -967.44525 -1036.4777 -949.80688 + 69 34.5 246.61269 -1724.8653 563.82599 -2288.6913 -1880.7232 1.0079062 19.659431 19.659431 19.659431 7598.2368 -1216.8263 -1060.6291 -1942.0487 -1406.5014 + 70 35 258.03713 -1725.3332 589.94546 -2315.2786 -1923.3897 1.0078823 19.659586 19.659586 19.659586 7598.417 -1541.5641 -1248.7229 -2571.5217 -1787.2695 + 71 35.5 273.16593 -1726.0585 624.53415 -2350.5927 -1939.729 1.0078587 19.65974 19.65974 19.65974 7598.5947 -1634.7071 -1365.3713 -2784.2986 -1928.1257 + 72 36 285.38157 -1726.507 652.46254 -2378.9695 -1908.5082 1.0078355 19.659891 19.659891 19.659891 7598.7698 -1292.7504 -1183.3051 -2450.8723 -1642.3093 + 73 36.5 289.74018 -1726.3141 662.42755 -2388.7417 -1819.0223 1.0078126 19.66004 19.66004 19.66004 7598.9426 -408.71466 -562.10052 -1538.8173 -836.54415 + 74 37 285.45884 -1725.4392 652.63921 -2378.0784 -1680.0975 1.0077898 19.660188 19.660188 19.660188 7599.1142 950.20913 442.59973 -165.42681 409.12735 + 75 37.5 276.25796 -1724.188 631.60341 -2355.7914 -1520.1539 1.007767 19.660336 19.660336 19.660336 7599.2864 2539.3039 1569.1695 1414.5299 1841.0011 + 76 38 268.36655 -1723.0985 613.56143 -2336.6599 -1377.8661 1.0077438 19.660487 19.660487 19.660487 7599.4612 4010.6984 2450.7556 2883.4322 3114.9621 + 77 38.5 267.07379 -1722.6216 610.60581 -2333.2274 -1287.3418 1.00772 19.660641 19.660641 19.660641 7599.6403 5035.307 2780.6312 3966.1107 3927.3496 + 78 39 273.86909 -1722.7877 626.14177 -2348.9295 -1265.4516 1.0076956 19.6608 19.6608 19.6608 7599.8249 5416.2271 2451.927 4510.6104 4126.2548 + 79 39.5 286.08161 -1723.2441 654.06303 -2377.3071 -1308.1183 1.0076703 19.660965 19.660965 19.660965 7600.0152 5141.2099 1593.738 4501.0225 3745.3234 + 80 40 298.88372 -1723.6095 683.33226 -2406.9417 -1396.1391 1.0076444 19.661133 19.661133 19.661133 7600.2107 4356.0507 497.08424 4010.0885 2954.4078 + 81 40.5 307.74794 -1723.6731 703.59837 -2427.2715 -1505.0302 1.0076179 19.661305 19.661305 19.661305 7600.4104 3285.183 -512.81885 3145.2106 1972.5249 + 82 41 310.07081 -1723.3186 708.9091 -2432.2277 -1613.7076 1.0075911 19.66148 19.66148 19.66148 7600.6128 2144.4135 -1195.4691 2017.6001 988.84817 + 83 41.5 305.97777 -1722.5854 699.55126 -2422.1367 -1710.2062 1.0075641 19.661656 19.661656 19.661656 7600.8165 1081.7243 -1466.6202 719.92101 111.67503 + 84 42 298.03815 -1721.7005 681.39904 -2403.0995 -1792.5864 1.0075371 19.661831 19.661831 19.661831 7601.0205 163.49401 -1403.4925 -678.37812 -639.45888 + 85 42.5 289.97873 -1720.8286 662.97296 -2383.8015 -1864.9065 1.0075101 19.662006 19.662006 19.662006 7601.2236 -602.96364 -1189.5588 -2106.5331 -1299.6852 + 86 43 285.42707 -1720.1321 652.56657 -2372.6987 -1931.8624 1.0074835 19.66218 19.66218 19.66218 7601.4248 -1232.8245 -1026.3028 -3470.5924 -1909.9066 + 87 43.5 286.65463 -1719.8429 655.37311 -2375.216 -1993.4772 1.0074571 19.662351 19.662351 19.662351 7601.6235 -1727.4307 -1036.8069 -4640.4971 -2468.2449 + 88 44 293.21423 -1720.0193 670.37022 -2390.3895 -2041.1683 1.0074313 19.66252 19.66252 19.66252 7601.8187 -2044.0451 -1199.1716 -5447.0768 -2896.7645 + 89 44.5 301.68913 -1720.4077 689.74621 -2410.1539 -2058.8466 1.0074059 19.662685 19.662685 19.662685 7602.0099 -2090.5154 -1357.509 -5709.903 -3052.6425 + 90 45 307.31944 -1720.5984 702.61869 -2423.2171 -2030.1879 1.0073811 19.662846 19.662846 19.662846 7602.1969 -1764.4626 -1315.8041 -5296.8072 -2792.358 + 91 45.5 306.63737 -1720.284 701.05929 -2421.3433 -1948.3884 1.0073569 19.663004 19.663004 19.663004 7602.3801 -1027.7935 -956.38563 -4187.872 -2057.3504 + 92 46 299.48972 -1719.4374 684.71774 -2404.1552 -1822.8365 1.007333 19.663159 19.663159 19.663159 7602.5604 26.751851 -313.98567 -2510.4728 -932.56888 + 93 46.5 289.23303 -1718.3493 661.26808 -2379.6174 -1678.4934 1.0073093 19.663313 19.663313 19.663313 7602.7394 1167.8941 431.33019 -520.85477 359.4565 + 94 47 280.8783 -1717.4708 642.16681 -2359.6377 -1547.5998 1.0072855 19.663468 19.663468 19.663468 7602.9189 2094.2021 1037.1223 1464.7219 1532.0154 + 95 47.5 278.23295 -1717.1077 636.1188 -2353.2265 -1457.5732 1.0072614 19.663625 19.663625 19.663625 7603.1006 2548.2421 1314.5303 3159.0476 2340.6067 + 96 48 281.92564 -1717.2059 644.56133 -2361.7672 -1421.7715 1.0072369 19.663784 19.663784 19.663784 7603.2855 2413.1905 1214.185 4365.5387 2664.3047 + 97 48.5 289.58886 -1717.4536 662.08159 -2379.5352 -1437.6426 1.0072119 19.663947 19.663947 19.663947 7603.4742 1740.0276 838.91482 4991.0957 2523.346 + 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28193 384.37336 5027.9366 2037.864 + 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15582 46.291916 4538.2141 1366.1167 + 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9659 -60.918905 3636.648 651.25441 +Loop time of 77.4309 on 1 procs for 100 steps with 768 atoms + +Performance: 0.056 ns/day, 430.172 hours/ns, 1.291 timesteps/s, 991.852 atom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 77.238 | 77.238 | 77.238 | 0.0 | 99.75 +Bond | 0.00011839 | 0.00011839 | 0.00011839 | 0.0 | 0.00 +Neigh | 0.012 | 0.012 | 0.012 | 0.0 | 0.02 +Comm | 0.0059071 | 0.0059071 | 0.0059071 | 0.0 | 0.01 +Output | 0.035217 | 0.035217 | 0.035217 | 0.0 | 0.05 +Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.18 +Other | | 0.001347 | | | 0.00 + +Nlocal: 768 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6623 ave 6623 max 6623 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 215645 ave 215645 max 215645 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 215645 +Ave neighs/atom = 280.78776 +Ave special neighs/atom = 2 +Neighbor list builds = 2 +Dangerous builds = 0 + +# write_data final.data +# write_restart restart.new +Total wall time: 0:01:18 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o index 411e4fa81fb..8bf4dc79826 100644 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/in.mbx_mof_1h2o @@ -10,7 +10,7 @@ read_data initial.data group mof type 1 2 3 4 5 6 7 8 9 10 11 group h2o type 12 13 -#molecule h2o H2Otip4p.txt + ## Bonded styles ## bond_style harmonic angle_style harmonic @@ -103,7 +103,6 @@ bond_coeff 14 0.0 0.0 angle_coeff 24 0.0 0.0 ## LJ ## -#pair_style lj/cut/coul/long 20.0 pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 pair_modify tail yes @@ -177,11 +176,6 @@ pair_coeff 2 9 lj/cut 0.058352 3.104782 pair_coeff 2 2 lj/cut 0.015000 2.693187 -## TIP4P H2O ## -#pair_coeff 12 12 lj/cut/tip4p/long 0.1852 3.1589 -#pair_coeff 12 13 lj/cut/tip4p/long 0.0 0.0 -#pair_coeff 13 13 lj/cut/tip4p/long 0.0 0.0 - ## Mixed ## pair_coeff 1 12 buck 168233.0 0.22 1470.0 pair_coeff 1 13 lj/cut 0.000000 0.000000 @@ -213,8 +207,6 @@ pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json pair_coeff 1*11 1*11 coul/exclude ## Non-bonded k-space ## -#kspace_style ewald 0.000001 -#kspace_style pppm/tip4p 1.0e-5 #special_bonds amber @@ -234,30 +226,24 @@ variable etot equal c_mbx[8] variable eperm equal c_mbx[9] variable eind equal c_mbx[10] -#thermo_style custom step time temp cella cellb cellc vol pe ke etotal thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal thermo 1 thermo_modify flush yes #fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) -#fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix nve all nve -#fix nvt all nvt temp 300.0 300.0 1.0 -#fix 3 all npt temp 298.15 298.15 $(10.0*dt) iso 1.0 1.0 $(100.0*dt) velocity all create 298.15 428879 rot yes dist gaussian #velocity all zero linear #velocity all zero angular -dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz -dump_modify 1 sort id +# dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz +# dump_modify 1 sort id -restart 5 restart.inter.1 restart.inter.2 +# restart 5 restart.inter.1 restart.inter.2 -run 100 upto +run 100 -write_data final.data nocoeff -write_restart restart.inter +# write_data final.data nocoeff +# write_restart restart.inter diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.22Oct525.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.22Oct525.mof.g++.1 new file mode 100644 index 00000000000..df632b3483b --- /dev/null +++ b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.22Oct525.mof.g++.1 @@ -0,0 +1,475 @@ +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-148-gcf68ceb8e3-modified) + using 1 OpenMP thread(s) per MPI task +# Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme + +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 891 atoms + scanning bonds ... + 6 = max bonds/atom + scanning angles ... + 15 = max angles/atom + scanning dihedrals ... + 20 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1058 bonds + reading angles ... + 1937 angles + reading dihedrals ... + 3072 dihedrals + reading impropers ... + 480 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 6 = max # of 1-2 neighbors + 13 = max # of 1-3 neighbors + 25 = max # of 1-4 neighbors + 24 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.025 seconds + +group mof type 1 2 3 4 5 6 7 8 9 10 11 +888 atoms in group mof +group h2o type 12 13 +3 atoms in group h2o + +## Bonded styles ## +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style cvff + +## MOF ## +bond_coeff 1 215.077009 1.79813919 # Cr1 oc +bond_coeff 2 171.3605365 1.91925239 # Cr1 o +bond_coeff 3 30.0025985 1.70066041 # Cr2 oc +bond_coeff 4 113.3849035 1.80031867 # Cr2 o +bond_coeff 5 79.013065 2.25449382 # Cr2 Cl +bond_coeff 6 345.9 1.49100000 # c ca +bond_coeff 7 637.5 1.21800000 # c o +bond_coeff 8 461.1 1.39800000 # ca ca +bond_coeff 9 345.8 1.08600000 # ca ha +bond_coeff 10 450.2 1.40600000 # ca cp +bond_coeff 11 351.4 1.48500000 # cp cp +bond_coeff 12 321.0 1.51600000 # c3 ca +bond_coeff 13 330.6 1.09700000 # c3 hc +angle_coeff 1 57.4090405 129.511222 # Cr1-oc-Cr1 +angle_coeff 2 54.896879 115.919290 # Cr1-oc-Cr2 +angle_coeff 3 10.4928115 115.127987 # Cr1-o-c +angle_coeff 4 22.587082 94.926514 # oc-Cr1-o +angle_coeff 5 10.1522065 157.100593 # o-Cr1-o +angle_coeff 6 8.591407 133.558820 # Cr2-o-c +angle_coeff 7 27.362034 88.698347 # oc-Cr2-o +angle_coeff 8 16.499101 183.006723 # oc-Cr2-Cl +angle_coeff 9 15.7281545 182.046844 # o-Cr2-o +angle_coeff 10 18.6572345 96.972033 # o-Cr2-Cl +angle_coeff 11 64.3 120.300000 # c-ca-ca +angle_coeff 12 68.7 122.600000 # ca-c-o +angle_coeff 13 66.6 120.000000 # ca-ca-ca +angle_coeff 14 48.2 119.900000 # ca-ca-ha +angle_coeff 15 66.3 120.700000 # ca-ca-cp +angle_coeff 16 66.7 118.400000 # ca-cp-ca +angle_coeff 17 64.0 121.100000 # ca-cp-cp +angle_coeff 18 48.0 119.900000 # cp-ca-ha +angle_coeff 19 72.4 90.0000000 # cp-cp-cp +angle_coeff 20 63.5 120.800000 # c3-ca-ca +angle_coeff 21 63.6 112.200000 # ca-c3-ca +angle_coeff 22 46.8 110.500000 # ca-c3-hc +angle_coeff 23 77.9 130.200000 # o-c-o +dihedral_coeff 1 5.0040 -1 2 # Cr1-o-c-ca +dihedral_coeff 2 3.2376 1 2 # Cr1-o-c-o +dihedral_coeff 3 0.6374 1 2 # oc-Cr1-o-c +dihedral_coeff 4 4.6518 -1 2 # Cr2-o-c-ca +dihedral_coeff 5 2.6899 1 2 # Cr2-o-c-o +dihedral_coeff 6 2.1991 1 2 # oc-Cr2-o-c +dihedral_coeff 7 2.1450 -1 2 # Cl-Cr2-o-c +dihedral_coeff 8 0.0000 -1 2 # Cr1-oc-Cr1-o +dihedral_coeff 9 0.0000 -1 2 # Cr1-oc-Cr2-o +dihedral_coeff 10 0.0000 1 2 # Cr1-oc-Cr2-Cl +dihedral_coeff 11 0.0000 -1 2 # o-Cr1-o-c +dihedral_coeff 12 0.0000 -1 2 # o-Cr1-oc-Cr2 +dihedral_coeff 13 0.0000 -1 2 # o-Cr2-o-c +dihedral_coeff 14 3.6250 -1 2 # c-ca-ca-ca +dihedral_coeff 15 3.6250 -1 2 # c-ca-ca-ha +dihedral_coeff 16 3.6250 -1 2 # ca-ca-ca-cp +dihedral_coeff 17 3.6250 -1 2 # ca-ca-ca-ha +dihedral_coeff 18 3.6250 -1 2 # ca-ca-ca-ca +dihedral_coeff 19 3.6250 -1 2 # ca-ca-cp-ca +dihedral_coeff 20 3.6250 -1 2 # ca-ca-cp-cp +dihedral_coeff 21 1.0000 -1 2 # ca-cp-cp-cp +dihedral_coeff 22 1.0000 -1 2 # ca-cp-cp-ca +dihedral_coeff 23 1.0000 -1 2 # cp-cp-cp-cp +dihedral_coeff 24 3.6250 -1 2 # ha-ca-cp-cp +dihedral_coeff 25 3.6250 -1 2 # c3-ca-ca-cp +dihedral_coeff 26 3.6250 -1 2 # c3-ca-ca-ca +dihedral_coeff 27 0.0000 1 2 # ca-c3-ca-ca +dihedral_coeff 28 0.0000 1 2 # hc-c3-ca-ca +dihedral_coeff 29 3.6250 -1 2 # c3-ca-ca-c3 +dihedral_coeff 30 3.6250 -1 2 # cp-ca-ca-ha +dihedral_coeff 31 3.6250 -1 2 # ha-ca-ca-ha +dihedral_coeff 32 3.6250 -1 2 # ha-ca-cp-ca +dihedral_coeff 33 3.6250 -1 2 # c3-ca-ca-ha +dihedral_coeff 34 1.0000 -1 2 # o-c-ca-ca +improper_coeff 1 1.1000 -1 2 # c-ca-o-o +improper_coeff 2 1.1000 -1 2 # ca-c-ca-ca +improper_coeff 3 1.1000 -1 2 # ca-ca-ca-ha +improper_coeff 4 1.1000 -1 2 # ca-ca-cp-ha +improper_coeff 5 1.1000 -1 2 # cp-ca-ca-cp +improper_coeff 6 1.1000 -1 2 # cp-ca-cp-cp +improper_coeff 7 1.1000 -1 2 # ca-c3-ca-ca + +## H2O ## +#set type 3 charge -1.1128 +#set type 4 charge 0.5564 +bond_coeff 14 0.0 0.0 +angle_coeff 24 0.0 0.0 + +## LJ ## +pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 +pair_modify tail yes + + +## MOF pair coefficients ## +pair_coeff 3 3 lj/cut 0.086000 3.399670 +pair_coeff 3 4 lj/cut 0.086000 3.399670 +pair_coeff 3 5 lj/cut 0.086000 3.399670 +pair_coeff 3 6 lj/cut 0.096997 3.399670 +pair_coeff 3 11 lj/cut 0.035917 2.999656 +pair_coeff 3 10 lj/cut 0.036745 3.024601 +pair_coeff 3 7 lj/cut 0.134387 3.179618 +pair_coeff 3 8 lj/cut 0.134387 3.179618 +pair_coeff 3 9 lj/cut 0.139721 3.458023 +pair_coeff 4 4 lj/cut 0.086000 3.399670 +pair_coeff 4 5 lj/cut 0.086000 3.399670 +pair_coeff 4 6 lj/cut 0.096997 3.399670 +pair_coeff 4 11 lj/cut 0.035917 2.999656 +pair_coeff 4 10 lj/cut 0.036745 3.024601 +pair_coeff 4 7 lj/cut 0.134387 3.179618 +pair_coeff 4 8 lj/cut 0.134387 3.179618 +pair_coeff 4 9 lj/cut 0.139721 3.458023 +pair_coeff 5 5 lj/cut 0.086000 3.399670 +pair_coeff 5 6 lj/cut 0.096997 3.399670 +pair_coeff 5 11 lj/cut 0.035917 2.999656 +pair_coeff 5 10 lj/cut 0.036745 3.024601 +pair_coeff 5 7 lj/cut 0.134387 3.179618 +pair_coeff 5 8 lj/cut 0.134387 3.179618 +pair_coeff 5 9 lj/cut 0.139721 3.458023 +pair_coeff 6 6 lj/cut 0.109400 3.399670 +pair_coeff 6 11 lj/cut 0.040509 2.999656 +pair_coeff 6 10 lj/cut 0.041444 3.024601 +pair_coeff 6 7 lj/cut 0.151572 3.179618 +pair_coeff 6 8 lj/cut 0.151572 3.179618 +pair_coeff 6 9 lj/cut 0.157587 3.458023 +pair_coeff 11 11 lj/cut 0.015000 2.599642 +pair_coeff 10 11 lj/cut 0.015346 2.624588 +pair_coeff 10 10 lj/cut 0.015700 2.649533 +pair_coeff 7 11 lj/cut 0.056125 2.779604 +pair_coeff 7 10 lj/cut 0.057420 2.804549 +pair_coeff 7 7 lj/cut 0.210000 2.959566 +pair_coeff 7 8 lj/cut 0.210000 2.959566 +pair_coeff 7 9 lj/cut 0.218335 3.237971 +pair_coeff 8 11 lj/cut 0.056125 2.779604 +pair_coeff 8 10 lj/cut 0.057420 2.804549 +pair_coeff 8 8 lj/cut 0.210000 2.959566 +pair_coeff 8 9 lj/cut 0.218335 3.237971 +pair_coeff 9 11 lj/cut 0.058352 3.058010 +pair_coeff 9 10 lj/cut 0.059698 3.082955 +pair_coeff 9 9 lj/cut 0.227000 3.516377 +pair_coeff 1 3 lj/cut 0.035917 3.046428 +pair_coeff 1 4 lj/cut 0.035917 3.046428 +pair_coeff 1 5 lj/cut 0.035917 3.046428 +pair_coeff 1 6 lj/cut 0.040509 3.046428 +pair_coeff 1 11 lj/cut 0.015000 2.646415 +pair_coeff 1 10 lj/cut 0.015346 2.671360 +pair_coeff 1 7 lj/cut 0.056125 2.826376 +pair_coeff 1 8 lj/cut 0.056125 2.826376 +pair_coeff 1 9 lj/cut 0.058352 3.104782 +pair_coeff 1 1 lj/cut 0.015000 2.693187 +pair_coeff 1 2 lj/cut 0.015000 2.693187 +pair_coeff 2 3 lj/cut 0.035917 3.046428 +pair_coeff 2 4 lj/cut 0.035917 3.046428 +pair_coeff 2 5 lj/cut 0.035917 3.046428 +pair_coeff 2 6 lj/cut 0.040509 3.046428 +pair_coeff 2 11 lj/cut 0.015000 2.646415 +pair_coeff 2 10 lj/cut 0.015346 2.671360 +pair_coeff 2 7 lj/cut 0.056125 2.826376 +pair_coeff 2 8 lj/cut 0.056125 2.826376 +pair_coeff 2 9 lj/cut 0.058352 3.104782 +pair_coeff 2 2 lj/cut 0.015000 2.693187 + + +## Mixed ## +pair_coeff 1 12 buck 168233.0 0.22 1470.0 +pair_coeff 1 13 lj/cut 0.000000 0.000000 +pair_coeff 2 12 lj/cut 0.052705 2.926043 +pair_coeff 2 13 lj/cut 0.000000 0.000000 +pair_coeff 3 12 lj/cut 0.126199 3.279285 +pair_coeff 3 13 lj/cut 0.000000 0.000000 +pair_coeff 4 12 lj/cut 0.126199 3.279285 +pair_coeff 4 13 lj/cut 0.000000 0.000000 +pair_coeff 5 12 lj/cut 0.126199 3.279285 +pair_coeff 5 13 lj/cut 0.000000 0.000000 +pair_coeff 6 12 lj/cut 0.142337 3.279285 +pair_coeff 6 13 lj/cut 0.000000 0.000000 +pair_coeff 7 12 lj/cut 0.197205 3.059233 +pair_coeff 7 13 buck 11292.0 0.296 597.0 +pair_coeff 8 12 lj/cut 0.197205 3.059233 +pair_coeff 8 13 lj/cut 0.000000 0.000000 +pair_coeff 9 12 lj/cut 0.205032 3.337639 +pair_coeff 9 13 lj/cut 0.000000 0.000000 +pair_coeff 10 12 lj/cut 0.053921 2.904216 +pair_coeff 10 13 lj/cut 0.000000 0.000000 +pair_coeff 11 12 lj/cut 0.052705 2.879271 +pair_coeff 11 13 lj/cut 0.000000 0.000000 + +#MBX-water +pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json + +#coul exclude +pair_coeff 1*11 1*11 coul/exclude + +## Non-bonded k-space ## +#special_bonds amber + + +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes + +timestep 0.2 +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eele equal c_mbx[7] +variable etot equal c_mbx[8] +variable eperm equal c_mbx[9] +variable eind equal c_mbx[10] + +thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal +thermo 1 +thermo_modify flush yes + +#fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o +fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) +fix mynvt all nvt temp 298.15 298.15 20 + + +velocity all create 298.15 428879 rot yes dist gaussian +#velocity all zero linear +#velocity all zero angular + +# dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz +# dump_modify 1 sort id + +# restart 5 restart.inter.1 restart.inter.2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 1 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 11 7 5 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair mbx, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/exclude, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) pair buck, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (5) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +WARNING: Inconsistent image flags +For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) +Per MPI rank memory allocation (min/avg/max) = 21.89 | 21.89 | 21.89 Mbytes + Step Time Temp E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot PotEng TotEng + 0 0 298.15 -8176.5335 11692.335 3515.8017 333.85691 4108.0644 1369.7935 5.4245589 5817.1394 0 -23.891377 0.45689944 0 0 0 -2.3771962e-06 0 -7923.955 -1.1954777 9332.9411 10123.909 + 1 0.2 298.02821 -8176.4176 11692.427 3516.0089 333.6563 4108.171 1369.9997 5.4284001 5817.2554 0 -23.891377 0.47083048 0 0 0 -2.3321913e-06 0 -7923.993 -1.1939972 9333.2643 10123.91 + 2 0.4 297.6882 -8176.4177 11692.557 3516.1397 334.75222 4107.5951 1370.2305 5.4515857 5818.0294 0 -23.891377 0.47916766 0 0 0 -2.280486e-06 0 -7924.0977 -1.1919493 9334.1692 10123.912 + 3 0.6 297.15736 -8176.526 11692.725 3516.1993 337.07175 4106.3355 1370.4862 5.4941617 5819.3876 0 -23.891377 0.48297311 0 0 0 -2.2224302e-06 0 -7924.2667 -1.1893529 9335.5869 10123.922 + 4 0.8 296.48947 -8176.741 11692.927 3516.1858 340.47087 4104.3899 1370.7671 5.556231 5821.1842 0 -23.891377 0.48375375 0 0 0 -2.1583995e-06 0 -7924.4962 -1.1862088 9337.37 10123.933 + 5 1 295.76174 -8177.0515 11693.158 3516.1062 344.74255 4101.7548 1371.0745 5.6379497 5823.2098 0 -23.891377 0.48332938 0 0 0 -2.0887925e-06 0 -7924.7819 -1.1825651 9339.316 10123.948 + 6 1.2 295.07036 -8177.4469 11693.414 3515.9666 349.62842 4098.4257 1371.41 5.7395228 5825.2036 0 -23.891377 0.48367237 0 0 0 -2.0140265e-06 0 -7925.1189 -1.178426 9341.1702 10123.969 + 7 1.4 294.52509 -8177.9244 11693.689 3515.7647 354.83332 4094.3975 1371.7756 5.8611975 5826.8676 0 -23.891377 0.48672978 0 0 0 -1.9345316e-06 0 -7925.5013 -1.1738191 9342.6323 10123.984 + 8 1.6 294.24292 -8178.4583 11693.979 3515.5207 360.04204 4089.6649 1372.1738 6.0032559 5827.884 0 -23.891377 0.49423877 0 0 0 -1.8507431e-06 0 -7925.9232 -1.1687669 9343.4047 10124.008 + 9 1.8 294.34132 -8179.0432 11694.278 3515.2346 364.93727 4084.2226 1372.6075 6.1660071 5827.9334 0 -23.891377 0.5075514 0 0 0 -1.763093e-06 0 -7926.3783 -1.1632904 9343.168 10124.032 + 10 2 294.93126 -8179.6664 11694.58 3514.9136 369.21798 4078.0657 1373.0799 6.3497779 5826.7134 0 -23.891377 0.52748295 0 0 0 -1.6720022e-06 0 -7926.86 -1.1574094 9341.6269 10124.056 + 11 2.2 296.11047 -8180.3124 11694.88 3514.5679 372.61712 4071.1905 1373.5944 6.5549028 5823.9569 0 -23.891377 0.55419718 0 0 0 -1.5778741e-06 0 -7927.3622 -1.1511414 9338.5248 10124.083 + 12 2.4 297.95735 -8180.9724 11695.174 3514.2013 374.91776 4063.5946 1374.1548 6.7817146 5819.4488 0 -23.891377 0.58714035 0 0 0 -1.4810919e-06 0 -7927.8785 -1.1445029 9333.6502 10124.107 + 13 2.6 300.52562 -8181.6399 11695.456 3513.8161 375.96689 4055.2775 1374.7647 7.0305342 5813.0397 0 -23.891377 0.62503248 0 0 0 -1.3820177e-06 0 -7928.4033 -1.1375093 9326.8558 10124.127 + 14 2.8 303.84026 -8182.3113 11695.723 3513.4119 375.68603 4046.2412 1375.4281 7.3016609 5804.6569 0 -23.891377 0.66592079 0 0 0 -1.2809982e-06 0 -7928.9312 -1.1301761 9318.0688 10124.133 + 15 3 307.89473 -8182.9673 11695.972 3513.0049 374.07811 4036.4902 1376.1487 7.5953628 5794.3123 0 -23.891377 0.70729539 0 0 0 -1.1783728e-06 0 -7929.4575 -1.1225196 9307.3172 10124.138 + 16 3.2 312.64965 -8183.6105 11696.201 3512.5901 371.23031 4026.0326 1376.9302 7.9118685 5782.105 0 -23.891377 0.74626222 0 0 0 -1.0744873e-06 0 -7929.9781 -1.1145582 9294.6951 10124.13 + 17 3.4 318.03324 -8184.2357 11696.407 3512.1711 367.31255 4014.8805 1377.7762 8.2513588 5768.2206 0 -23.891377 0.77976312 0 0 0 -9.6970949e-07 0 -7930.4895 -1.1063132 9280.3916 10124.109 + 18 3.6 323.94329 -8184.8411 11696.59 3511.7487 362.57176 4003.0498 1378.6899 8.6139595 5752.9254 0 -23.891377 0.80482756 0 0 0 -8.6444861e-07 0 -7930.9891 -1.0978097 9264.6741 10124.07 + 19 3.8 330.2507 -8185.4257 11696.75 3511.324 357.32209 3990.5608 1379.6744 8.9997351 5736.557 0 -23.891377 0.81883614 0 0 0 -7.5917321e-07 0 -7931.4746 -1.0890768 9247.8811 10124.01 + 20 4 336.80437 -8185.9827 11696.887 3510.9041 351.93157 3977.4386 1380.7322 9.408683 5719.511 0 -23.891377 0.81977242 0 0 0 -6.5442882e-07 0 -7931.9446 -1.0801479 9230.4151 10123.93 + 21 4.2 343.43736 -8186.5148 11697.002 3510.4875 346.80584 3963.7124 1381.8655 9.8407288 5702.2244 0 -23.891377 0.80643785 0 0 0 -5.5085198e-07 0 -7932.3982 -1.0710601 9212.712 10123.824 + 22 4.4 349.97375 -8187.0194 11697.098 3510.0782 342.3697 3949.4162 1383.076 10.295722 5685.1576 0 -23.891377 0.77860541 0 0 0 -4.4917897e-07 0 -7932.8347 -1.0618539 9195.2358 10123.689 + 23 4.6 356.23623 -8187.4955 11697.175 3509.6793 339.04735 3934.5884 1384.3648 10.773433 5668.7739 0 -23.891377 0.7370918 0 0 0 -3.5024791e-07 0 -7933.2539 -1.052572 9178.4532 10123.52 + 24 4.8 362.05375 -8187.9418 11697.236 3509.2937 337.24233 3919.2714 1385.7324 11.273549 5653.5197 0 -23.891377 0.68373471 0 0 0 -2.5499324e-07 0 -7933.6559 -1.0432572 9162.8134 10123.313 + 25 5 367.26909 -8188.357 11697.282 3508.9252 337.31812 3903.5116 1387.1787 11.795671 5639.8042 0 -23.891377 0.62127217 0 0 0 -1.6443172e-07 0 -7934.0405 -1.0339515 9148.7293 10123.065 + 26 5.2 371.7458 -8188.7425 11697.317 3508.5741 339.58033 3887.359 1388.703 12.339315 5627.9817 0 -23.891377 0.55313241 0 0 0 -7.9640078e-08 0 -7934.408 -1.0248856 9136.5558 10122.768 + 27 5.4 375.37433 -8189.0926 11697.341 3508.2481 344.26131 3870.8666 1390.3038 12.903906 5618.3356 0 -23.891377 0.48315355 0 0 0 -1.7248112e-09 0 -7934.7583 -1.0157376 9126.5837 10122.422 + 28 5.6 378.07689 -8189.3974 11697.356 3507.9587 351.50808 3854.0903 1391.9787 13.488779 5611.0659 0 -23.891377 0.41526311 0 0 0 6.8214564e-08 0 -7935.0911 -1.006696 9119.0246 10122.033 + 29 5.8 379.81091 -8189.6617 11697.364 3507.7023 361.37399 3837.0882 1393.7247 14.093179 5606.2801 0 -23.891377 0.35314945 0 0 0 1.2912711e-07 0 -7935.406 -0.99778519 9113.9824 10121.591 + 30 6 380.57094 -8189.8844 11697.365 3507.4811 373.81466 3819.92 1395.5381 14.716258 5603.989 0 -23.891377 0.29996097 0 0 0 1.8005532e-07 0 -7935.7023 -0.98902387 9111.4701 10121.095 + 31 6.2 380.38872 -8190.0576 11697.361 3507.3033 388.68834 3802.6469 1397.4141 15.35708 5604.1064 0 -23.891377 0.25806262 0 0 0 2.2018001e-07 0 -7935.9789 -0.98042531 9111.4096 10120.551 + 32 6.4 379.33167 -8190.1907 11697.35 3507.1597 405.76068 3785.3305 1399.3472 16.014619 5606.453 0 -23.891377 0.22887169 0 0 0 2.4886395e-07 0 -7936.2347 -0.97199717 9113.6127 10119.95 + 33 6.6 377.49968 -8190.2702 11697.334 3507.0639 424.71369 3768.0328 1401.3311 16.687764 5610.7654 0 -23.891377 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1383.2417 45.291618 5168.408 0 -23.891377 0.44488793 0 0 0 -3.3531719e-06 0 -7916.2834 -0.59509145 8692.0983 10029.012 + 87 17.4 500.3225 -8175.5894 11699.852 3524.2628 324.3726 3424.0923 1380.5485 45.600284 5174.6136 0 -23.891377 0.45585176 0 0 0 -3.4028862e-06 0 -7915.1544 -0.59012352 8698.8764 10026.192 + 88 17.6 495.57305 -8174.9302 11699.779 3524.8491 334.57681 3425.4239 1377.9037 45.91625 5183.8207 0 -23.891377 0.45764791 0 0 0 -3.4415204e-06 0 -7914.0165 -0.5851686 8708.6698 10023.386 + 89 17.8 489.81683 -8174.2532 11699.708 3525.4548 347.14484 3427.0061 1375.315 46.240806 5195.7067 0 -23.891377 0.45103193 0 0 0 -3.4688476e-06 0 -7912.8726 -0.58021812 8721.1615 10020.607 + 90 18 483.20611 -8173.5618 11699.64 3526.0779 361.68015 3428.8301 1372.7895 46.575189 5209.875 0 -23.891377 0.43751006 0 0 0 -3.4846938e-06 0 -7911.7257 -0.57526492 8735.9529 10017.86 + 91 18.2 475.9147 -8172.8592 11699.576 3526.7165 377.73271 3430.8828 1370.3337 46.920575 5225.8698 0 -23.891377 0.41924021 0 0 0 -3.4889784e-06 0 -7910.579 -0.57030329 8752.5863 10015.15 + 92 18.4 468.13131 -8172.1393 11699.517 3527.3782 394.81679 3433.1461 1367.9535 47.278074 5243.1945 0 -23.891377 0.39888917 0 0 0 -3.4817597e-06 0 -7909.4354 -0.56532912 8770.5726 10012.488 + 93 18.6 460.05231 -8171.4047 11699.466 3528.0617 412.42996 3435.5972 1365.6542 47.648721 5261.3301 0 -23.891377 0.37945256 0 0 0 -3.4632802e-06 0 -7908.2984 -0.56044707 8789.3918 10009.874 + 94 18.8 451.87448 -8170.6396 11699.424 3528.7846 430.07249 3438.2091 1363.4402 48.033463 5279.7553 0 -23.891377 0.36404651 0 0 0 -3.4340062e-06 0 -7907.1715 -0.55544343 8808.5399 10007.327 + 95 19 443.78788 -8169.8569 11699.393 3529.5364 447.26615 3440.9503 1361.3154 48.433158 5297.965 0 -23.891377 0.35568157 0 0 0 -3.3946623e-06 0 -7906.0585 -0.55042498 8827.5014 10004.836 + 96 19.2 435.96918 -8169.0547 11699.376 3530.3214 463.57168 3443.7856 1359.2829 48.848564 5315.4887 0 -23.891377 0.35703194 0 0 0 -3.3462592e-06 0 -7904.9637 -0.54539501 8845.8101 10002.402 + 97 19.4 428.57591 -8168.238 11699.375 3531.1375 478.6041 3446.6766 1357.345 49.280335 5331.9061 0 -23.891377 0.37021497 0 0 0 -3.2900969e-06 0 -7903.8917 -0.54035885 8863.0436 10000.022 + 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.227711e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 + 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607943e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 + 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911162e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 +Loop time of 32.2998 on 1 procs for 100 steps with 891 atoms + +Performance: 0.053 ns/day, 448.608 hours/ns, 3.096 timesteps/s, 2.759 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.195 | 32.195 | 32.195 | 0.0 | 99.68 +Bond | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.12 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.01 +Output | 0.0077194 | 0.0077194 | 0.0077194 | 0.0 | 0.02 +Modify | 0.055351 | 0.055351 | 0.055351 | 0.0 | 0.17 +Other | | 0.001116 | | | 0.00 + +Nlocal: 891 ave 891 max 891 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4157 ave 4157 max 4157 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 12.989899 +Neighbor list builds = 0 +Dangerous builds = 0 + +# write_data final.data nocoeff +# write_restart restart.inter +Total wall time: 0:00:32 From fbf9ab36706e1a298b642305e4e991f5e4ec0015 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 22 Oct 2025 18:04:49 -0700 Subject: [PATCH 061/113] Renamed fix_MBX.* to fix_mbx.* --- src/MBX/{fix_MBX.cpp => fix_mbx.cpp} | 2 +- src/MBX/{fix_MBX.h => fix_mbx.h} | 0 src/MBX/pair_mbx.h | 3 +-- 3 files changed, 2 insertions(+), 3 deletions(-) rename src/MBX/{fix_MBX.cpp => fix_mbx.cpp} (99%) rename src/MBX/{fix_MBX.h => fix_mbx.h} (100%) diff --git a/src/MBX/fix_MBX.cpp b/src/MBX/fix_mbx.cpp similarity index 99% rename from src/MBX/fix_MBX.cpp rename to src/MBX/fix_mbx.cpp index 3f0cd75ddc0..f3f968f5afe 100644 --- a/src/MBX/fix_MBX.cpp +++ b/src/MBX/fix_mbx.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "fix_MBX.h" +#include "fix_mbx.h" #include "atom.h" #include "citeme.h" diff --git a/src/MBX/fix_MBX.h b/src/MBX/fix_mbx.h similarity index 100% rename from src/MBX/fix_MBX.h rename to src/MBX/fix_mbx.h diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 75fd467492c..5021a865fc7 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -20,7 +20,7 @@ PairStyle(mbx, PairMBX) #ifndef LMP_PAIR_MBX_H #define LMP_PAIR_MBX_H -#include "fix_MBX.h" +#include "fix_mbx.h" #include "pair.h" // MBX @@ -29,7 +29,6 @@ PairStyle(mbx, PairMBX) //TODO Re-enable this once MBX is properly versioned at >1.3.2 -// #include "config_mbx.h" namespace LAMMPS_NS { From 4b505ec44f620a5fa1a6b9a380103e9387f8dc8e Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 27 Oct 2025 18:16:15 -0700 Subject: [PATCH 062/113] Move version printing to citeme --- src/MBX/fix_mbx.cpp | 27 ++++++++++++++------------- src/MBX/fix_mbx.h | 1 + src/MBX/pair_mbx.cpp | 4 ---- 3 files changed, 15 insertions(+), 17 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index f3f968f5afe..4a659aefba4 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -47,19 +47,20 @@ using namespace LAMMPS_NS; using namespace FixConst; -static const char cite_pair_mbx[] = - "pair mbx command:\n\n" - "@article{10.1063/5.0156036,\n" - " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and " - "Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" - " title = \"{MBX: A many-body energy and force calculator for data-driven many-body " - "simulations}\",\n" - " journal = {The Journal of Chemical Physics},\n" - " volume = {159},\n" - " number = {5},\n" - " pages = {054802},\n" - " year = {2023},\n" - " doi = {10.1063/5.0156036},\n" +std::string FixMBX::cite_pair_mbx = std::string( + "pair mbx command:\n\n" \ + "@article{10.1063/5.0156036,\n" \ + " author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and " \ + "Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco},\n" \ + " title = \"{MBX: A many-body energy and force calculator for data-driven many-body " \ + "simulations}\",\n" \ + " journal = {The Journal of Chemical Physics},\n" \ + " volume = {159},\n" \ + " number = {5},\n" \ + " pages = {054802},\n" \ + " year = {2023},\n" \ + " doi = {10.1063/5.0156036},\n" \ + " version = {") + bblock::System::get_mbx_version() + "}\n" \ "}\n\n"; /* ---------------------------------------------------------------------- */ diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 54c80c6a21f..79c37c063f4 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -112,6 +112,7 @@ class FixMBX : public Fix { bblock::System *ptr_mbx; // pointer to MBX object bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms + static std::string cite_pair_mbx; int me, nprocs; bigint ngroup; diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index a9a94e9346b..89528c03abf 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -268,10 +268,6 @@ void PairMBX::allocate() void PairMBX::settings(int narg, char **arg) { - - //TODO Re-enable this once MBX is properly versioned at >1.3.2 - // utils::logmesg(lmp, std::string("MBX Version ") + MBX_VERSION + "\n"); - if (narg != 1) error->all(FLERR, "Illegal pair_style command"); cut_global = utils::numeric(FLERR, arg[0], false, lmp); From aafdc9b1673991c17806399a560bd77cac989e63 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 27 Oct 2025 22:50:54 -0700 Subject: [PATCH 063/113] Initial MBXImpl implementation --- src/MBX/fix_mbx.cpp | 145 +++++++++++++++++++++++-------------------- src/MBX/fix_mbx.h | 10 +-- src/MBX/pair_mbx.cpp | 25 ++++++-- src/MBX/pair_mbx.h | 6 -- 4 files changed, 100 insertions(+), 86 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 4a659aefba4..b0a5ac57ba3 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -35,6 +35,8 @@ #include #include +#include "bblock/system.h" + #define _MAX_SIZE_MOL_NAME 16 // Subject to further increase _MAX_SIZE_MOL_NAME #define _MAX_ATOMS_PER_MONOMER 8 @@ -44,9 +46,24 @@ //#define _DEBUG_EFIELD +namespace LAMMPS_NS{ +//PImpl idiom to hide MBX implementation details +struct MBXImpl { + MBXImpl() : ptr_mbx(nullptr), ptr_mbx_local(nullptr) {} + ~MBXImpl() + { + delete ptr_mbx; + delete ptr_mbx_local; + } + bblock::System *ptr_mbx; + bblock::System *ptr_mbx_local; +}; +} // namespace LAMMPS_NS + using namespace LAMMPS_NS; using namespace FixConst; + std::string FixMBX::cite_pair_mbx = std::string( "pair mbx command:\n\n" \ "@article{10.1063/5.0156036,\n" \ @@ -288,6 +305,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) me = comm->me; nprocs = comm->nprocs; + mbx_impl = new MBXImpl; //PImpl idiom to hide MBX implementation details // // validate input arguments bool validation_result = validateMBXFixParameters(narg - 3, &arg[3]); @@ -445,8 +463,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); if (!pair_mbx) error->all(FLERR, "[MBX] Pair mbx is missing"); - ptr_mbx = NULL; - array_atom = NULL; mbx_dip = NULL; mol_type = NULL; @@ -468,7 +484,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // instance of MBX with just local monomers - ptr_mbx_local = NULL; mbx_num_atoms_local = 0; mbx_num_ext_local = 0; @@ -581,13 +596,11 @@ FixMBX::~FixMBX() memory->destroy(higher_atom_type_index_in_mol); memory->destroy(order_in_mol); - if (ptr_mbx) delete ptr_mbx; - - if (ptr_mbx_local) { + if (mbx_impl->ptr_mbx_local) { // accumulate timing info from pme electrostatics - std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); - std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + std::vector tmpi = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsTimings(); for (int i = 0; i < tmpi.size(); ++i) { mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; @@ -596,16 +609,16 @@ FixMBX::~FixMBX() // accumulate timing info from dispersion pme - std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); - std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + std::vector tmpi_d = mbx_impl->ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = mbx_impl->ptr_mbx_local->GetInfoDispersionTimings(); for (int i = 0; i < tmpi_d.size(); ++i) { mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; } - delete ptr_mbx_local; } + delete mbx_impl; if (print_verbose) mbxt_write_summary(); // this and collecting times should be gated by 'timer full' request @@ -789,13 +802,13 @@ void FixMBX::post_neighbor() // tear down existing MBX objects - if (ptr_mbx) delete ptr_mbx; + if (mbx_impl->ptr_mbx) delete mbx_impl->ptr_mbx; - if (ptr_mbx_local) { + if (mbx_impl->ptr_mbx_local) { // accumulate timing info from pme electrostatics - std::vector tmpi = ptr_mbx_local->GetInfoElectrostaticsCounts(); - std::vector tmpd = ptr_mbx_local->GetInfoElectrostaticsTimings(); + std::vector tmpi = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsCounts(); + std::vector tmpd = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsTimings(); for (int i = 0; i < tmpi.size(); ++i) { mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; @@ -804,26 +817,26 @@ void FixMBX::post_neighbor() // accumulate timing info from dispersion pme - std::vector tmpi_d = ptr_mbx_local->GetInfoDispersionCounts(); - std::vector tmpd_d = ptr_mbx_local->GetInfoDispersionTimings(); + std::vector tmpi_d = mbx_impl->ptr_mbx_local->GetInfoDispersionCounts(); + std::vector tmpd_d = mbx_impl->ptr_mbx_local->GetInfoDispersionTimings(); for (int i = 0; i < tmpi_d.size(); ++i) { mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; } - delete ptr_mbx_local; + delete mbx_impl->ptr_mbx_local; } // create main instance of MBX object - ptr_mbx = new bblock::System(); - ptr_mbx_local = new bblock::System(); + mbx_impl->ptr_mbx = new bblock::System(); + mbx_impl->ptr_mbx_local = new bblock::System(); // initialize all MBX instances if (aspc_step == aspc_step_reset) { - ptr_mbx_local->ResetDipoleHistory(); + mbx_impl->ptr_mbx_local->ResetDipoleHistory(); aspc_num_hist = 0; aspc_step = 0; } @@ -904,7 +917,7 @@ void FixMBX::pre_exchange() // save copy of dipole history - aspc_num_hist = ptr_mbx_local->GetNumDipoleHistory(); + aspc_num_hist = mbx_impl->ptr_mbx_local->GetNumDipoleHistory(); // printf("# of histories= %i\n",aspc_num_hist); @@ -927,7 +940,7 @@ void FixMBX::pre_exchange() // following debug only works if all ranks contribute for (int h = 0; h < aspc_num_hist; ++h) { - std::vector mbx_dip_history = ptr_mbx_local->GetDipoleHistory(h); + std::vector mbx_dip_history = mbx_impl->ptr_mbx_local->GetDipoleHistory(h); // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); // for(int i=0; i mu_ind; std::vector mu_tot; - ptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); + mbx_impl->ptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); // printf("GetMolecularDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); @@ -1263,8 +1276,8 @@ void FixMBX::mbx_init() molec.push_back(nm); nm++; - ptr_mbx->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx->AddMolecule(molec); + mbx_impl->ptr_mbx->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + mbx_impl->ptr_mbx->AddMolecule(molec); mbx_num_atoms += na; } @@ -1280,49 +1293,49 @@ void FixMBX::mbx_init() } int *pg = comm->procgrid; - ptr_mbx->SetMPI(world, pg[0], pg[1], pg[2]); + mbx_impl->ptr_mbx->SetMPI(world, pg[0], pg[1], pg[2]); // set MBX solvers if (use_json) { - ptr_mbx->SetUpFromJson(json_settings); + mbx_impl->ptr_mbx->SetUpFromJson(json_settings); // make sure cutoffs are consistent - double mbx_cut = ptr_mbx->GetRealspaceCutoff(); + double mbx_cut = mbx_impl->ptr_mbx->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx->Get2bCutoff(); + double mbx_2b_cut = mbx_impl->ptr_mbx->Get2bCutoff(); if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx->Get3bCutoff(); + double mbx_3b_cut = mbx_impl->ptr_mbx->Get3bCutoff(); if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx->Get4bCutoff(); + double mbx_4b_cut = mbx_impl->ptr_mbx->Get4bCutoff(); if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); } else { - ptr_mbx->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx->SetUpFromJson(); + mbx_impl->ptr_mbx->SetRealspaceCutoff(pair_mbx->cut_global); + mbx_impl->ptr_mbx->SetUpFromJson(); } // load external charged particles #ifndef _DEBUG_EFIELD if (mbx_num_ext > 0) { - ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + mbx_impl->ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); } #endif // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver std::vector box; - ptr_mbx->SetPBC(box); + mbx_impl->ptr_mbx->SetPBC(box); Pair *pairstyles_coullong = force->pair_match(".*coul/long.*", 0); Pair *pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); @@ -1484,8 +1497,8 @@ void FixMBX::mbx_init_local() molec.push_back(nm++); - ptr_mbx_local->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); - ptr_mbx_local->AddMolecule(molec); + mbx_impl->ptr_mbx_local->AddMonomer(xyz, names, mol_names[mtype], is_local, anchor); + mbx_impl->ptr_mbx_local->AddMolecule(molec); mbx_num_atoms_local += na; } @@ -1497,42 +1510,42 @@ void FixMBX::mbx_init_local() // setup MPI in MBX solver int *pg = comm->procgrid; - ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); + mbx_impl->ptr_mbx_local->SetMPI(world, pg[0], pg[1], pg[2]); // set MBX solvers if (use_json) { - ptr_mbx_local->SetUpFromJson(json_settings); + mbx_impl->ptr_mbx_local->SetUpFromJson(json_settings); // make sure cutoffs are consistent - double mbx_cut = ptr_mbx_local->GetRealspaceCutoff(); + double mbx_cut = mbx_impl->ptr_mbx_local->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); - double mbx_2b_cut = ptr_mbx_local->Get2bCutoff(); + double mbx_2b_cut = mbx_impl->ptr_mbx_local->Get2bCutoff(); if (mbx_2b_cut > mbx_cut) error->one(FLERR, "[MBX] 2-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); - double mbx_3b_cut = ptr_mbx_local->Get3bCutoff(); + double mbx_3b_cut = mbx_impl->ptr_mbx_local->Get3bCutoff(); if (mbx_3b_cut > mbx_cut) error->one(FLERR, "[MBX] 3-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); - double mbx_4b_cut = ptr_mbx_local->Get4bCutoff(); + double mbx_4b_cut = mbx_impl->ptr_mbx_local->Get4bCutoff(); if (mbx_4b_cut > mbx_cut) error->one(FLERR, "[MBX] 4-body PIP cutoff must be less than or equal to realspace cutoff. (This " "may be changed in a future release.)"); } else { - ptr_mbx_local->SetRealspaceCutoff(pair_mbx->cut_global); - ptr_mbx_local->SetUpFromJson(); + mbx_impl->ptr_mbx_local->SetRealspaceCutoff(pair_mbx->cut_global); + mbx_impl->ptr_mbx_local->SetUpFromJson(); } // load external charged particles #ifndef _DEBUG_EFIELD if (mbx_num_ext_local > 0) { - ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); + mbx_impl->ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); } #endif @@ -1545,8 +1558,8 @@ void FixMBX::mbx_init_local() double elec_alpha, elec_grid, disp_alpha, disp_grid; size_t elec_spline, disp_spline; - ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); - ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + mbx_impl->ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + mbx_impl->ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); if ((elec_alpha > 0.0) && (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)) error->all(FLERR, @@ -1571,17 +1584,17 @@ void FixMBX::mbx_init_local() box[7] = domain->yz; box[8] = domain->zprd; - ptr_mbx_local->SetPBC(box); - ptr_mbx_local->SetBoxPMElocal(box); + mbx_impl->ptr_mbx_local->SetPBC(box); + mbx_impl->ptr_mbx_local->SetBoxPMElocal(box); - ptr_mbx_local->SetPeriodicity(!domain->nonperiodic); + mbx_impl->ptr_mbx_local->SetPeriodicity(!domain->nonperiodic); - std::vector egrid = ptr_mbx_local->GetFFTDimensionElectrostatics(1); + std::vector egrid = mbx_impl->ptr_mbx_local->GetFFTDimensionElectrostatics(1); std::vector dgrid = - ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase + mbx_impl->ptr_mbx_local->GetFFTDimensionDispersion(1); // will return mesh even for gas-phase if (print_verbose && first_step && comm->me == 0) { - std::string mbx_settings_ = ptr_mbx_local->GetCurrentSystemConfig(); + std::string mbx_settings_ = mbx_impl->ptr_mbx_local->GetCurrentSystemConfig(); if (screen) { fprintf(screen, "\n[MBX] 'Local' Settings\n%s\n", mbx_settings_.c_str()); fprintf(screen, "[MBX] LOCAL electrostatics FFT grid= %i %i %i\n", egrid[0], egrid[1], @@ -1599,7 +1612,7 @@ void FixMBX::mbx_init_local() // check if using cg or aspc integrator for MBX dipoles if (first_step) { - std::string dip_method = ptr_mbx->GetDipoleMethod(); + std::string dip_method = mbx_impl->ptr_mbx->GetDipoleMethod(); if (dip_method == "aspc") { mbx_aspc_enabled = true; @@ -1707,10 +1720,10 @@ void FixMBX::mbx_update_xyz() } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx->SetRealXyz(xyz); + mbx_impl->ptr_mbx->SetRealXyz(xyz); if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - if (mbx_num_ext > 0) { ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); } + if (mbx_num_ext > 0) { mbx_impl->ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); } mbxt_stop(MBXT_UPDATE_XYZ); } @@ -1748,8 +1761,8 @@ void FixMBX::mbx_update_xyz_local() double elec_alpha, elec_grid, disp_alpha, disp_grid; size_t elec_spline, disp_spline; - ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); - ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); + mbx_impl->ptr_mbx_local->GetEwaldParamsElectrostatics(elec_alpha, elec_grid, elec_spline); + mbx_impl->ptr_mbx_local->GetEwaldParamsDispersion(disp_alpha, disp_grid, disp_spline); if ((elec_alpha > 0.0) && (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) error->all(FLERR, @@ -1763,8 +1776,8 @@ void FixMBX::mbx_update_xyz_local() (!domain->xperiodic || !domain->yperiodic || !domain->zperiodic)) error->warning(FLERR, "[MBX] System is periodic, but Ewald alpha parameters not set"); - ptr_mbx_local->SetPBC(box); - ptr_mbx_local->SetBoxPMElocal(box); + mbx_impl->ptr_mbx_local->SetPBC(box); + mbx_impl->ptr_mbx_local->SetBoxPMElocal(box); } // update coordinates @@ -1850,10 +1863,10 @@ void FixMBX::mbx_update_xyz_local() } // for(ione(FLERR, "Inconsistent # of atoms"); - ptr_mbx_local->SetRealXyz(xyz); + mbx_impl->ptr_mbx_local->SetRealXyz(xyz); if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); - if (mbx_num_ext_local > 0) { ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); } + if (mbx_num_ext_local > 0) { mbx_impl->ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); } mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); } @@ -1891,7 +1904,7 @@ void FixMBX::mbx_init_dipole_history_local() double ximage[3]; - ptr_mbx_local->SetNumDipoleHistory(aspc_num_hist); + mbx_impl->ptr_mbx_local->SetNumDipoleHistory(aspc_num_hist); std::vector mbx_dip_history = std::vector(mbx_num_atoms_local * 3); @@ -1946,7 +1959,7 @@ void FixMBX::mbx_init_dipole_history_local() if (mbx_num_atoms_local * 3 != indx) error->one(FLERR, "Inconsistent # of atoms"); // printf("calling SetDipoleHistory"); - ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); + mbx_impl->ptr_mbx_local->SetDipoleHistory(h, mbx_dip_history); } // for(hist) diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 79c37c063f4..6789261f991 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -24,7 +24,6 @@ FixStyle(MBX, FixMBX) // MBX -#include "bblock/system.h" enum { MBXT_INIT = 0, @@ -72,11 +71,6 @@ enum { MBXT_NUM_TIMERS }; -struct MBXParseResult { - bool success; - std::string message; -}; - namespace LAMMPS_NS { class FixMBX : public Fix { @@ -107,11 +101,9 @@ class FixMBX : public Fix { void min_post_force(int); protected: + struct MBXImpl *mbx_impl; class PairMBX *pair_mbx; // pointer to MBX pair_style - bblock::System *ptr_mbx; // pointer to MBX object - bblock::System *ptr_mbx_local; // pointer to MBX object for local atoms - static std::string cite_pair_mbx; int me, nprocs; bigint ngroup; diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 89528c03abf..fa86536ea3b 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -35,6 +35,7 @@ #include #include +#include "bblock/system.h" #define TTMNRG @@ -42,6 +43,20 @@ // Systems::DispersionPME() // Systems::ElectrostaticsMPI() +namespace LAMMPS_NS{ +//PImpl idiom to hide MBX implementation details +struct MBXImpl { + MBXImpl() : ptr_mbx(nullptr), ptr_mbx_local(nullptr) {} + ~MBXImpl() + { + delete ptr_mbx; + delete ptr_mbx_local; + } + bblock::System *ptr_mbx; + bblock::System *ptr_mbx_local; +}; +} // namespace LAMMPS_NS + using namespace LAMMPS_NS; using namespace MathConst; @@ -85,9 +100,9 @@ void PairMBX::compute(int eflag, int vflag) // compute energy+gradients in parallel - bblock::System *ptr_mbx = fix_MBX->ptr_mbx; // compute terms in parallel + bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx; // compute terms in parallel bblock::System *ptr_mbx_local = - fix_MBX->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains + fix_MBX->mbx_impl->ptr_mbx_local; // compute PME terms in parallel w/ sub-domains double mbx_e2b_local, mbx_e2b_ghost; double mbx_e3b_local, mbx_e3b_ghost; @@ -314,7 +329,7 @@ void PairMBX::accumulate_f(bool include_ext) fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_MBX->ptr_mbx; + bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx; const int nlocal = atom->nlocal; double **f = atom->f; @@ -395,7 +410,7 @@ void PairMBX::accumulate_f_all(bool include_ext) fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); - bblock::System *ptr_mbx = fix_MBX->ptr_mbx; + bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx; const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; @@ -476,7 +491,7 @@ void PairMBX::accumulate_f_local(bool include_ext) fix_MBX->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); - bblock::System *ptr_mbx = fix_MBX->ptr_mbx_local; + bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx_local; const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 5021a865fc7..61297b358d6 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -23,12 +23,6 @@ PairStyle(mbx, PairMBX) #include "fix_mbx.h" #include "pair.h" -// MBX - -#include "bblock/system.h" - - -//TODO Re-enable this once MBX is properly versioned at >1.3.2 namespace LAMMPS_NS { From 4229eef1c571b6856e56d4b861bd0b915375c1c6 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 14:52:08 -0700 Subject: [PATCH 064/113] Make json_file a stack string --- src/MBX/fix_mbx.cpp | 15 ++++++--------- src/MBX/fix_mbx.h | 3 --- 2 files changed, 6 insertions(+), 12 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index b0a5ac57ba3..ad009c1c062 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -46,7 +46,7 @@ //#define _DEBUG_EFIELD -namespace LAMMPS_NS{ +namespace LAMMPS_NS { //PImpl idiom to hide MBX implementation details struct MBXImpl { MBXImpl() : ptr_mbx(nullptr), ptr_mbx_local(nullptr) {} @@ -390,17 +390,15 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // process remaining optional keywords use_json = 0; - json_file = NULL; + std::string json_file; print_verbose = 0; print_dipoles = 1; // dipoles are now always printed by default aspc_step_reset = 1000; while (iarg < narg) { if (strcmp(arg[iarg], "json") == 0) { - int len = strlen(arg[++iarg]); + json_file = std::string(arg[++iarg]); use_json = 1; - json_file = new char[len]; - strcpy(json_file, arg[iarg]); } else if (strcmp(arg[iarg], "print/verbose") == 0) { print_verbose = 1; } else if (strcmp(arg[iarg], "print/dipoles") == 0) { @@ -516,11 +514,9 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) int size = 0; if (me == 0) { // Test if file present - FILE *fp = fopen(json_file, "r"); + FILE *fp = fopen(json_file.c_str(), "r"); if (fp == NULL) { - char str[128]; - snprintf(str, 128, "Cannot open file %s", json_file); - error->one(FLERR, str); + error->one(FLERR, "Cannot open file " + json_file); } else fclose(fp); @@ -581,6 +577,7 @@ FixMBX::~FixMBX() if (print_dipoles) memory->destroy(mbx_dip); // memory->destroy(mol_offset); + memory->destroy(num_atoms_per_mol); memory->destroy(mol_names); // memory->destroy(num_mols); diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 6789261f991..93c9248f4e3 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -22,8 +22,6 @@ FixStyle(MBX, FixMBX) #include "fix.h" -// MBX - enum { MBXT_INIT = 0, @@ -115,7 +113,6 @@ class FixMBX : public Fix { bool has_gcmc; int use_json; - char *json_file; std::string json_settings; int print_verbose; From b2cac922bc5640320bf5b363da94ba633392b809 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 14:52:31 -0700 Subject: [PATCH 065/113] Forward declaration for FixMBX --- src/MBX/pair_mbx.cpp | 1 + src/MBX/pair_mbx.h | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index fa86536ea3b..1065c3d2bf8 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -35,6 +35,7 @@ #include #include +#include "fix_mbx.h" #include "bblock/system.h" #define TTMNRG diff --git a/src/MBX/pair_mbx.h b/src/MBX/pair_mbx.h index 61297b358d6..6fe6065b86b 100644 --- a/src/MBX/pair_mbx.h +++ b/src/MBX/pair_mbx.h @@ -20,11 +20,11 @@ PairStyle(mbx, PairMBX) #ifndef LMP_PAIR_MBX_H #define LMP_PAIR_MBX_H -#include "fix_mbx.h" #include "pair.h" namespace LAMMPS_NS { + class FixMBX; class PairMBX : public Pair { friend FixMBX; // accesses cut_global From ad18f68b09b6f175920474297d9059cf2beb868f Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 14:55:23 -0700 Subject: [PATCH 066/113] Simplify MBX.cmake --- cmake/Modules/Packages/MBX.cmake | 31 +++++++++---------------------- 1 file changed, 9 insertions(+), 22 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 2c33cbeee6b..96bc4008788 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -10,33 +10,22 @@ endif() set(MBX_SUFFIX "" CACHE STRING "Suffix for MBX library") mark_as_advanced(MBX_SUFFIX) +set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) +set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) if(BUILD_MPI) set(MBX_CONFIG_MPI "--enable-mpi") - set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) - set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - # set(MBX_CONFIG_CPPFLAGS "-I ${MPI_CXX_INCLUDE_PATH}") - # set(MBX_CONFIG_LIB "${MPI_CXX_LIBRARIES}") - # set(MBX_CONFIG_DEP "") else() set(MBX_CONFIG_MPI "--disable-mpi") - set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) - set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - # set(MBX_CONFIG_CPPFLAGS "") - # set(MBX_CONFIG_LIB "") - # set(MBX_CONFIG_DEP "") - - - endif() +# TODO: change to static release tarball set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.3.0.tar.gz" CACHE STRING "URL for MBX tarball") set(MBX_MD5 "7cfbf221f9c249c364c7f47769d0d768" CACHE STRING "MD5 checksum of MBX tarball") mark_as_advanced(MBX_URL) mark_as_advanced(MBX_MD5) -GetFallbackURL(MBX_URL MBX_FALLBACK) @@ -76,15 +65,13 @@ if(DOWNLOAD_MBX) include(ExternalProject) ExternalProject_Add(mbx_build - URL ${MBX_URL} ${MBX_FALLBACK} + URL ${MBX_URL} URL_MD5 ${MBX_MD5} - BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND autoreconf -fi && /configure - --prefix= - ${MBX_CONFIG_MPI} - CXX=${MBX_CONFIG_CXX} - CC=${MBX_CONFIG_CC} - # CPPFLAGS=${MBX_CONFIG_CPPFLAGS} + CONFIGURE_COMMAND --prefix= + ${MBX_CONFIG_MPI} + CXX=${MBX_CONFIG_CXX} + CC=${MBX_CONFIG_CC} + # CPPFLAGS=${MBX_CONFIG_CPPFLAGS} BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} ) ExternalProject_get_property(mbx_build INSTALL_DIR) From ebdaf7b6de7de16c0dff1909c9861765f6d07fee Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 17:05:32 -0700 Subject: [PATCH 067/113] Update setflag loops --- doc/src/pair_mbx.rst | 6 ------ src/MBX/pair_mbx.cpp | 9 +++++++-- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 71bc9c0efb2..98799ff86f3 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -18,21 +18,17 @@ Examples .. code-block:: LAMMPS - # For a system involving water (atom types O=1, H=2) - processors * * * map xyz pair_style mbx 9.0 pair_coeff * * 1 h2o 1 2 2 json mbx.json compute mbx all pair mbx # For a system involving ch4 (atom types C=1, H=2) and # water (atom types O=3, H=4) - processors * * * map xyz pair_style mbx 9.0 pair_coeff * * 2 ch4 1 2 2 2 2 h2o 3 4 4 json mbx.json compute mbx all pair mbx # For a system involving water (atom types O=12, H=13) in a hybrid simulation - processors * * * map xyz pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json pair_coeff 1*11 1*11 coul/exclude @@ -40,8 +36,6 @@ Examples # For a system involving water (atom types O=12, H=13) in a hybrid simulation # with special_bonds and coul/exclude to exclude 1-2, 1-3, and 1-4 electrostatics - # for the charmm framework - processors * * * map xyz special_bonds charmm pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 1065c3d2bf8..896b0fe93f1 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -299,9 +299,14 @@ void PairMBX::coeff(int narg, char **arg) if (narg < 2) error->all(FLERR, "Incorrect num args for pair coefficients"); if (!allocated) allocate(); - for (int ntype = 1; ntype <= atom->ntypes; ntype++) { - setflag[ntype][ntype] = 1; + int count = 0; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + setflag[i][j] = 1; + count++; + } } + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); std::string fix_args = ""; for (int i = 2; i < narg; ++i) { fix_args += std::string(arg[i]) + " "; } From ebde8b86c0eb1af008f535d17cb73e2f2ba54a91 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 20:30:31 -0700 Subject: [PATCH 068/113] Nest enum in FixMBX --- src/MBX/fix_mbx.cpp | 157 ++++++++++++++++++++----------------------- src/MBX/fix_mbx.h | 87 ++++++++++++------------ src/MBX/pair_mbx.cpp | 84 ++++++++--------------- 3 files changed, 143 insertions(+), 185 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index ad009c1c062..8e725642b3d 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -537,11 +537,11 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // if (screen && universe->iworld == 0 && comm->me == 0) // std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; - memory->create(mbxt_count, MBXT_NUM_TIMERS, "fixmbx:mbxt_count"); - memory->create(mbxt_time, MBXT_NUM_TIMERS, "fixmbx:mbxt_time"); - memory->create(mbxt_time_start, MBXT_NUM_TIMERS, "fixmbx:mbxt_time_start"); + memory->create(mbxt_count, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_count"); + memory->create(mbxt_time, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_time"); + memory->create(mbxt_time_start, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_time_start"); - for (int i = 0; i < MBXT_NUM_TIMERS; ++i) { + for (int i = 0; i < FixMBX::MBXT_LABELS::NUM_TIMERS; ++i) { mbxt_time[i] = 0.0; mbxt_count[i] = 0; } @@ -600,8 +600,8 @@ FixMBX::~FixMBX() std::vector tmpd = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsTimings(); for (int i = 0; i < tmpi.size(); ++i) { - mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; - mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + mbxt_count[FixMBX::MBXT_LABELS::ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[FixMBX::MBXT_LABELS::ELE_PERMDIP_REAL + i] += tmpd[i]; } // accumulate timing info from dispersion pme @@ -610,8 +610,8 @@ FixMBX::~FixMBX() std::vector tmpd_d = mbx_impl->ptr_mbx_local->GetInfoDispersionTimings(); for (int i = 0; i < tmpi_d.size(); ++i) { - mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; - mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; + mbxt_count[FixMBX::MBXT_LABELS::DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[FixMBX::MBXT_LABELS::DISP_PME_SETUP + i] += tmpd_d[i]; } } @@ -656,16 +656,6 @@ void FixMBX::init() ngroup = group->count(igroup); if (ngroup == 0) error->all(FLERR, "[MBX] Fix mbx group has no atoms"); - // I don't think we need neighbor lists yet... - - // need a half neighbor list w/ Newton off - // built whenever re-neighboring occurs - - // int irequest = neighbor->request(this,instance_me); - // neighbor->requests[irequest]->pair = 0; - // neighbor->requests[irequest]->fix = 1; - // neighbor->requests[irequest]->newton = 2; - // neighbor->requests[irequest]->ghost = 0; } /* ---------------------------------------------------------------------- */ @@ -808,8 +798,8 @@ void FixMBX::post_neighbor() std::vector tmpd = mbx_impl->ptr_mbx_local->GetInfoElectrostaticsTimings(); for (int i = 0; i < tmpi.size(); ++i) { - mbxt_count[MBXT_ELE_PERMDIP_REAL + i] += tmpi[i]; - mbxt_time[MBXT_ELE_PERMDIP_REAL + i] += tmpd[i]; + mbxt_count[MBXT_LABELS::ELE_PERMDIP_REAL + i] += tmpi[i]; + mbxt_time[MBXT_LABELS::ELE_PERMDIP_REAL + i] += tmpd[i]; } // accumulate timing info from dispersion pme @@ -818,8 +808,8 @@ void FixMBX::post_neighbor() std::vector tmpd_d = mbx_impl->ptr_mbx_local->GetInfoDispersionTimings(); for (int i = 0; i < tmpi_d.size(); ++i) { - mbxt_count[MBXT_DISP_PME_SETUP + i] += tmpi_d[i]; - mbxt_time[MBXT_DISP_PME_SETUP + i] += tmpd_d[i]; + mbxt_count[MBXT_LABELS::DISP_PME_SETUP + i] += tmpi_d[i]; + mbxt_time[MBXT_LABELS::DISP_PME_SETUP + i] += tmpd_d[i]; } delete mbx_impl->ptr_mbx_local; @@ -1179,7 +1169,7 @@ int FixMBX::unpack_exchange(int nlocal, double *buf) void FixMBX::mbx_init() { - mbxt_start(MBXT_INIT); + mbxt_start(MBXT_LABELS::INIT); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; @@ -1284,7 +1274,7 @@ void FixMBX::mbx_init() } // for(inlocal; const int nall = nlocal + atom->nghost; @@ -1622,7 +1612,7 @@ void FixMBX::mbx_init_local() if (mbx_aspc_enabled) mbx_init_dipole_history_local(); - mbxt_stop(MBXT_INIT_LOCAL); + mbxt_stop(MBXT_LABELS::INIT_LOCAL); } @@ -1632,7 +1622,7 @@ void FixMBX::mbx_init_local() void FixMBX::mbx_update_xyz() { - mbxt_start(MBXT_UPDATE_XYZ); + mbxt_start(MBXT_LABELS::UPDATE_XYZ); // update coordinates @@ -1643,7 +1633,7 @@ void FixMBX::mbx_update_xyz() double *q = atom->q; if (mbx_num_atoms + mbx_num_ext == 0) { - mbxt_stop(MBXT_UPDATE_XYZ); + mbxt_stop(MBXT_LABELS::UPDATE_XYZ); return; } @@ -1722,7 +1712,7 @@ void FixMBX::mbx_update_xyz() if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); if (mbx_num_ext > 0) { mbx_impl->ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext); } - mbxt_stop(MBXT_UPDATE_XYZ); + mbxt_stop(MBXT_LABELS::UPDATE_XYZ); } /* ---------------------------------------------------------------------- @@ -1731,7 +1721,7 @@ void FixMBX::mbx_update_xyz() void FixMBX::mbx_update_xyz_local() { - mbxt_start(MBXT_UPDATE_XYZ_LOCAL); + mbxt_start(MBXT_LABELS::UPDATE_XYZ_LOCAL); // update if box changes // need to update box passed to PME solver @@ -1786,7 +1776,7 @@ void FixMBX::mbx_update_xyz_local() double *q = atom->q; if (mbx_num_atoms_local + mbx_num_ext_local == 0) { - mbxt_stop(MBXT_UPDATE_XYZ); + mbxt_stop(MBXT_LABELS::UPDATE_XYZ); return; } @@ -1865,7 +1855,7 @@ void FixMBX::mbx_update_xyz_local() if (xyz_ext.size() != indx_ext * 3) error->one(FLERR, "Inconsistent # of external charges"); if (mbx_num_ext_local > 0) { mbx_impl->ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext); } - mbxt_stop(MBXT_UPDATE_XYZ_LOCAL); + mbxt_stop(MBXT_LABELS::UPDATE_XYZ_LOCAL); } @@ -1875,7 +1865,7 @@ void FixMBX::mbx_update_xyz_local() void FixMBX::mbx_init_dipole_history_local() { - // mbxt_start(MBXT_INIT_DIPOLE_LOCAL); + // mbxt_start(MBXT_LABELS::INIT_DIPOLE_LOCAL); if (aspc_num_hist == 0) return; @@ -1891,7 +1881,7 @@ void FixMBX::mbx_init_dipole_history_local() double **x = atom->x; if (mbx_num_atoms_local == 0) { - // mbxt_stop(MBXT_INIT_DIPOLE_LOCAL); + // mbxt_stop(MBXT_LABELS::INIT_DIPOLE_LOCAL); return; } @@ -1960,7 +1950,7 @@ void FixMBX::mbx_init_dipole_history_local() } // for(hist) - // mbxt_stop(MBXT_UPDATE_INIT_DIPOLE_LOCAL); + // mbxt_stop(MBXT_LABELS::UPDATE_INIT_DIPOLE_LOCAL); } /* ---------------------------------------------------------------------- @@ -1981,10 +1971,10 @@ void FixMBX::mbxt_stop(int T) void FixMBX::mbxt_print_time(const char *name, int T, double *d) { double tavg = d[T]; - double tmin = d[MBXT_NUM_TIMERS + T]; - double tmax = d[MBXT_NUM_TIMERS * 2 + T]; + double tmin = d[MBXT_LABELS::NUM_TIMERS + T]; + double tmax = d[MBXT_LABELS::NUM_TIMERS * 2 + T]; - double p = tmax / d[MBXT_NUM_TIMERS * 3] * 100.0; + double p = tmax / d[MBXT_LABELS::NUM_TIMERS * 3] * 100.0; if (screen) fprintf(screen, "[MBX] %-20s: %12.5g %12.5g %12.5g %8i %8.2f%%\n", name, tmin, tavg, tmax, @@ -1997,25 +1987,25 @@ void FixMBX::mbxt_print_time(const char *name, int T, double *d) void FixMBX::mbxt_write_summary() { - double t[MBXT_NUM_TIMERS * 3 + 1]; + double t[MBXT_LABELS::NUM_TIMERS * 3 + 1]; double *tavg = &t[0]; - double *tmin = &t[MBXT_NUM_TIMERS]; - double *tmax = &t[MBXT_NUM_TIMERS * 2]; + double *tmin = &t[MBXT_LABELS::NUM_TIMERS]; + double *tmax = &t[MBXT_LABELS::NUM_TIMERS * 2]; // total runtime since fix created - t[MBXT_NUM_TIMERS * 3] = MPI_Wtime() - mbxt_initial_time; + t[MBXT_LABELS::NUM_TIMERS * 3] = MPI_Wtime() - mbxt_initial_time; - MPI_Reduce(mbxt_time, tavg, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_SUM, 0, world); - MPI_Reduce(mbxt_time, tmin, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MIN, 0, world); - MPI_Reduce(mbxt_time, tmax, MBXT_NUM_TIMERS, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce(mbxt_time, tavg, MBXT_LABELS::NUM_TIMERS, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(mbxt_time, tmin, MBXT_LABELS::NUM_TIMERS, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(mbxt_time, tmax, MBXT_LABELS::NUM_TIMERS, MPI_DOUBLE, MPI_MAX, 0, world); if (me) return; - for (int i = 0; i < MBXT_NUM_TIMERS; ++i) tavg[i] /= (double) nprocs; + for (int i = 0; i < MBXT_LABELS::NUM_TIMERS; ++i) tavg[i] /= (double) nprocs; if (screen) { - fprintf(screen, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(screen, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_LABELS::NUM_TIMERS * 3]); fprintf(screen, "[MBX] Timing Summary\n"); fprintf(screen, "[MBX] kernel tmin tavg tmax count " @@ -2026,7 +2016,7 @@ void FixMBX::mbxt_write_summary() "-----------------------------------------------------------------------------------\n"); } if (logfile) { - fprintf(logfile, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_NUM_TIMERS * 3]); + fprintf(logfile, "\n[MBX] Total MBX fix/pair time= %f seconds\n", t[MBXT_LABELS::NUM_TIMERS * 3]); fprintf(logfile, "[MBX] Timing Summary\n"); fprintf(logfile, "[MBX] kernel tmin tavg tmax count " @@ -2037,24 +2027,21 @@ void FixMBX::mbxt_write_summary() "-----------------------------------------------------------------------------------\n"); } - mbxt_print_time("INIT", MBXT_INIT, t); - mbxt_print_time("UPDATE_XYZ", MBXT_UPDATE_XYZ, t); - mbxt_print_time("ACCUMULATE_F", MBXT_ACCUMULATE_F, t); - - mbxt_print_time("E1B", MBXT_E1B, t); - mbxt_print_time("E2B_LOCAL", MBXT_E2B_LOCAL, t); - mbxt_print_time("E2B_GHOST", MBXT_E2B_GHOST, t); - mbxt_print_time("E3B_LOCAL", MBXT_E3B_LOCAL, t); - mbxt_print_time("E3B_GHOST", MBXT_E3B_GHOST, t); - mbxt_print_time("E4B_LOCAL", MBXT_E4B_LOCAL, t); - mbxt_print_time("E4B_GHOST", MBXT_E4B_GHOST, t); - mbxt_print_time("DISP", MBXT_DISP, t); - mbxt_print_time("DISP_PME", MBXT_DISP_PME, t); - mbxt_print_time("BUCK", MBXT_BUCK, t); - mbxt_print_time("ELE", MBXT_ELE, t); - mbxt_print_time("INIT_LOCAL", MBXT_INIT_LOCAL, t); - mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_UPDATE_XYZ_LOCAL, t); - mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_ACCUMULATE_F_LOCAL, t); + mbxt_print_time("INIT", MBXT_LABELS::INIT, t); + mbxt_print_time("UPDATE_XYZ", MBXT_LABELS::UPDATE_XYZ, t); + mbxt_print_time("ACCUMULATE_F", MBXT_LABELS::ACCUMULATE_F, t); + + mbxt_print_time("E1B", MBXT_LABELS::E1B, t); + mbxt_print_time("E2B", MBXT_LABELS::E2B_GHOST, t); + mbxt_print_time("E3B", MBXT_LABELS::E3B_GHOST, t); + mbxt_print_time("E4B", MBXT_LABELS::E4B_GHOST, t); + mbxt_print_time("DISP", MBXT_LABELS::DISP, t); + mbxt_print_time("DISP_PME", MBXT_LABELS::DISP_PME, t); + mbxt_print_time("BUCK", MBXT_LABELS::BUCK, t); + mbxt_print_time("ELE", MBXT_LABELS::ELE, t); + mbxt_print_time("INIT_LOCAL", MBXT_LABELS::INIT_LOCAL, t); + mbxt_print_time("UPDATE_XYZ_LOCAL", MBXT_LABELS::UPDATE_XYZ_LOCAL, t); + mbxt_print_time("ACCUMULATE_F_LOCAL", MBXT_LABELS::ACCUMULATE_F_LOCAL, t); if (screen) { fprintf(screen, "\n\n[MBX] Electrostatics Summary\n"); @@ -2077,29 +2064,29 @@ void FixMBX::mbxt_write_summary() "-----------------------------------------------------------------------------------\n"); } - mbxt_print_time("ELE_PERMDIP_REAL", MBXT_ELE_PERMDIP_REAL, t); - mbxt_print_time("ELE_PERMDIP_PME", MBXT_ELE_PERMDIP_PME, t); + mbxt_print_time("ELE_PERMDIP_REAL", MBXT_LABELS::ELE_PERMDIP_REAL, t); + mbxt_print_time("ELE_PERMDIP_PME", MBXT_LABELS::ELE_PERMDIP_PME, t); - mbxt_print_time("ELE_DIPFIELD_REAL", MBXT_ELE_DIPFIELD_REAL, t); - mbxt_print_time("ELE_DIPFIELD_PME", MBXT_ELE_DIPFIELD_PME, t); + mbxt_print_time("ELE_DIPFIELD_REAL", MBXT_LABELS::ELE_DIPFIELD_REAL, t); + mbxt_print_time("ELE_DIPFIELD_PME", MBXT_LABELS::ELE_DIPFIELD_PME, t); - mbxt_print_time("ELE_GRAD_REAL", MBXT_ELE_GRAD_REAL, t); - mbxt_print_time("ELE_GRAD_PME", MBXT_ELE_GRAD_PME, t); - mbxt_print_time("ELE_GRAD_FIN", MBXT_ELE_GRAD_FIN, t); + mbxt_print_time("ELE_GRAD_REAL", MBXT_LABELS::ELE_GRAD_REAL, t); + mbxt_print_time("ELE_GRAD_PME", MBXT_LABELS::ELE_GRAD_PME, t); + mbxt_print_time("ELE_GRAD_FIN", MBXT_LABELS::ELE_GRAD_FIN, t); - mbxt_print_time("ELE_PME_SETUP", MBXT_ELE_PME_SETUP, t); - mbxt_print_time("ELE_PME_C", MBXT_ELE_PME_C, t); - mbxt_print_time("ELE_PME_D", MBXT_ELE_PME_D, t); - mbxt_print_time("ELE_PME_E", MBXT_ELE_PME_E, t); + mbxt_print_time("ELE_PME_SETUP", MBXT_LABELS::ELE_PME_SETUP, t); + mbxt_print_time("ELE_PME_C", MBXT_LABELS::ELE_PME_C, t); + mbxt_print_time("ELE_PME_D", MBXT_LABELS::ELE_PME_D, t); + mbxt_print_time("ELE_PME_E", MBXT_LABELS::ELE_PME_E, t); - mbxt_print_time("DISP_PME_SETUP", MBXT_DISP_PME_SETUP, t); - mbxt_print_time("DISP_PME_E", MBXT_DISP_PME_E, t); + mbxt_print_time("DISP_PME_SETUP", MBXT_LABELS::DISP_PME_SETUP, t); + mbxt_print_time("DISP_PME_E", MBXT_LABELS::DISP_PME_E, t); - mbxt_print_time("ELE_COMM_REVFOR", MBXT_ELE_COMM_REVFOR, t); - mbxt_print_time("ELE_COMM_REVSET", MBXT_ELE_COMM_REVSET, t); - mbxt_print_time("ELE_COMM_REV", MBXT_ELE_COMM_REV, t); - mbxt_print_time("ELE_COMM_FORSET", MBXT_ELE_COMM_FORSET, t); - mbxt_print_time("ELE_COMM_FOR", MBXT_ELE_COMM_FOR, t); + mbxt_print_time("ELE_COMM_REVFOR", MBXT_LABELS::ELE_COMM_REVFOR, t); + mbxt_print_time("ELE_COMM_REVSET", MBXT_LABELS::ELE_COMM_REVSET, t); + mbxt_print_time("ELE_COMM_REV", MBXT_LABELS::ELE_COMM_REV, t); + mbxt_print_time("ELE_COMM_FORSET", MBXT_LABELS::ELE_COMM_FORSET, t); + mbxt_print_time("ELE_COMM_FOR", MBXT_LABELS::ELE_COMM_FOR, t); } /* ---------------------------------------------------------------------- diff --git a/src/MBX/fix_mbx.h b/src/MBX/fix_mbx.h index 93c9248f4e3..c7689224f60 100644 --- a/src/MBX/fix_mbx.h +++ b/src/MBX/fix_mbx.h @@ -23,51 +23,6 @@ FixStyle(MBX, FixMBX) #include "fix.h" -enum { - MBXT_INIT = 0, - MBXT_UPDATE_XYZ, - MBXT_INIT_LOCAL, - MBXT_UPDATE_XYZ_LOCAL, - MBXT_E1B, - MBXT_E2B_LOCAL, - MBXT_E2B_GHOST, - MBXT_E3B_LOCAL, - MBXT_E3B_GHOST, - MBXT_E4B_LOCAL, - MBXT_E4B_GHOST, - MBXT_DISP, - MBXT_DISP_PME, - MBXT_BUCK, - MBXT_ELE, - MBXT_ACCUMULATE_F, - MBXT_ACCUMULATE_F_LOCAL, - - MBXT_ELE_PERMDIP_REAL, - MBXT_ELE_PERMDIP_PME, - - MBXT_ELE_DIPFIELD_REAL, - MBXT_ELE_DIPFIELD_PME, - - MBXT_ELE_GRAD_REAL, - MBXT_ELE_GRAD_PME, - MBXT_ELE_GRAD_FIN, - - MBXT_ELE_COMM_REVFOR, - MBXT_ELE_COMM_REVSET, - MBXT_ELE_COMM_REV, - MBXT_ELE_COMM_FORSET, - MBXT_ELE_COMM_FOR, - - MBXT_ELE_PME_SETUP, - MBXT_ELE_PME_C, - MBXT_ELE_PME_D, - MBXT_ELE_PME_E, - - MBXT_DISP_PME_SETUP, - MBXT_DISP_PME_E, - - MBXT_NUM_TIMERS -}; namespace LAMMPS_NS { @@ -143,6 +98,48 @@ class FixMBX : public Fix { void mbxt_stop(int); void mbxt_write_summary(); void mbxt_print_time(const char *, int, double *); + enum MBXT_LABELS : int { + INIT = 0, + UPDATE_XYZ, + INIT_LOCAL, + UPDATE_XYZ_LOCAL, + E1B, + E2B_GHOST, + E3B_GHOST, + E4B_GHOST, + DISP, + DISP_PME, + BUCK, + ELE, + ACCUMULATE_F, + ACCUMULATE_F_LOCAL, + + ELE_PERMDIP_REAL, + ELE_PERMDIP_PME, + + ELE_DIPFIELD_REAL, + ELE_DIPFIELD_PME, + + ELE_GRAD_REAL, + ELE_GRAD_PME, + ELE_GRAD_FIN, + + ELE_COMM_REVFOR, + ELE_COMM_REVSET, + ELE_COMM_REV, + ELE_COMM_FORSET, + ELE_COMM_FOR, + + ELE_PME_SETUP, + ELE_PME_C, + ELE_PME_D, + ELE_PME_E, + + DISP_PME_SETUP, + DISP_PME_E, + + NUM_TIMERS + }; bool validateMBXFixParameters(int narg, char **arg); diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 896b0fe93f1..e707de0a8fe 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -135,87 +135,67 @@ void PairMBX::compute(int eflag, int vflag) if (fix_MBX->mbx_num_atoms > 0) { - fix_MBX->mbxt_start(MBXT_E1B); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::E1B); mbx_e1b = ptr_mbx->OneBodyEnergy(true); - fix_MBX->mbxt_stop(MBXT_E1B); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::E1B); accumulate_f(false); - // fix_MBX->mbxt_start(MBXT_E2B_LOCAL); - // mbx_e2b_local = ptr_mbx->TwoBodyEnergy(true); - // fix_MBX->mbxt_stop(MBXT_E2B_LOCAL); - // accumulate_f(false); - mbx_e2b_local = 0.0; - - fix_MBX->mbxt_start(MBXT_E2B_GHOST); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::E2B_GHOST); mbx_e2b_ghost = ptr_mbx->TwoBodyEnergy(true, true); - fix_MBX->mbxt_stop(MBXT_E2B_GHOST); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::E2B_GHOST); accumulate_f_all(false); + mbx_e2b = mbx_e2b_ghost; - mbx_e2b = mbx_e2b_local + mbx_e2b_ghost; - - // fix_MBX->mbxt_start(MBXT_E3B_LOCAL); - // mbx_e3b_local = ptr_mbx->ThreeBodyEnergy(true); - // fix_MBX->mbxt_stop(MBXT_E3B_LOCAL); - // accumulate_f(false); - mbx_e3b_local = 0.0; - - fix_MBX->mbxt_start(MBXT_E3B_GHOST); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::E3B_GHOST); mbx_e3b_ghost = ptr_mbx->ThreeBodyEnergy(true, true); - fix_MBX->mbxt_stop(MBXT_E3B_GHOST); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::E3B_GHOST); accumulate_f_all(false); + mbx_e3b = mbx_e3b_ghost; - mbx_e3b = mbx_e3b_local + mbx_e3b_ghost; - - // fix_MBX->mbxt_start(MBXT_E4B_LOCAL); - // mbx_e4b_local = ptr_mbx->FourBodyEnergy(true); - // fix_MBX->mbxt_stop(MBXT_E4B_LOCAL); - // accumulate_f(false); - mbx_e4b_local = 0.0; - - fix_MBX->mbxt_start(MBXT_E4B_GHOST); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::E4B_GHOST); mbx_e4b_ghost = ptr_mbx->FourBodyEnergy(true, true); - fix_MBX->mbxt_stop(MBXT_E4B_GHOST); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::E4B_GHOST); accumulate_f_all(false); - mbx_e4b = mbx_e4b_local + mbx_e4b_ghost; + mbx_e4b = mbx_e4b_ghost; } - fix_MBX->mbxt_start(MBXT_ELE); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::ELE); mbx_ele = ptr_mbx_local->ElectrostaticsMPIlocal(true, true); - fix_MBX->mbxt_stop(MBXT_ELE); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::ELE); accumulate_f_local(true); - fix_MBX->mbxt_start(MBXT_DISP); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::DISP); mbx_disp_real = ptr_mbx_local->Dispersion( true, true); // computes real-space with local-local & local-ghost pairs - fix_MBX->mbxt_stop(MBXT_DISP); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::DISP); accumulate_f_local(false); - fix_MBX->mbxt_start(MBXT_DISP_PME); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::DISP_PME); mbx_disp_pme = ptr_mbx_local->DispersionPMElocal( true, true); // computes PME-space with local-local & local-ghost pairs - fix_MBX->mbxt_stop(MBXT_DISP_PME); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::DISP_PME); accumulate_f_local(false); if (fix_MBX->mbx_num_atoms > 0) { #ifdef TTMNRG - fix_MBX->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::BUCK); mbx_buck = ptr_mbx->Buckingham(true, true); - fix_MBX->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::BUCK); accumulate_f(false); - fix_MBX->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::BUCK); mbx_buck += ptr_mbx_local->LennardJones(true, true); - fix_MBX->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::BUCK); accumulate_f_local(false); #else - fix_MBX->mbxt_start(MBXT_BUCK); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::BUCK); mbx_buck = 0.0; - fix_MBX->mbxt_stop(MBXT_BUCK); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::BUCK); #endif } @@ -245,12 +225,6 @@ void PairMBX::compute(int eflag, int vflag) // // for debugging - // pvector[8] = mbx_e2b_local; - // pvector[9] = mbx_e2b_ghost; - // pvector[10] = mbx_e3b_local; - // pvector[11] = mbx_e3b_ghost; - // pvector[12] = mbx_e4b_local; - // pvector[13] = mbx_e4b_ghost; // pvector[14] = mbx_disp_real; // pvector[15] = mbx_disp_pme; @@ -333,7 +307,7 @@ double PairMBX::init_one(int i, int j) void PairMBX::accumulate_f(bool include_ext) { - fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::ACCUMULATE_F); bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx; @@ -404,7 +378,7 @@ void PairMBX::accumulate_f(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::ACCUMULATE_F); } /* ---------------------------------------------------------------------- @@ -414,7 +388,7 @@ void PairMBX::accumulate_f(bool include_ext) void PairMBX::accumulate_f_all(bool include_ext) { - fix_MBX->mbxt_start(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::ACCUMULATE_F); bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx; @@ -485,7 +459,7 @@ void PairMBX::accumulate_f_all(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::ACCUMULATE_F); } /* ---------------------------------------------------------------------- @@ -495,7 +469,7 @@ void PairMBX::accumulate_f_all(bool include_ext) void PairMBX::accumulate_f_local(bool include_ext) { - fix_MBX->mbxt_start(MBXT_ACCUMULATE_F_LOCAL); + fix_MBX->mbxt_start(FixMBX::MBXT_LABELS::ACCUMULATE_F_LOCAL); bblock::System *ptr_mbx = fix_MBX->mbx_impl->ptr_mbx_local; @@ -568,6 +542,6 @@ void PairMBX::accumulate_f_local(bool include_ext) mbx_virial[5] += mbx_vir[5]; } - fix_MBX->mbxt_stop(MBXT_ACCUMULATE_F_LOCAL); + fix_MBX->mbxt_stop(FixMBX::MBXT_LABELS::ACCUMULATE_F_LOCAL); } From c9882b61a7d6ccda3f6f0d92f0f4474863cb25c1 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 28 Oct 2025 20:30:59 -0700 Subject: [PATCH 069/113] Remove _DEBUG_EFIELD --- doc/src/pair_mbx.rst | 1 + src/MBX/fix_mbx.cpp | 24 ------------------------ src/MBX/pair_mbx.cpp | 6 ------ 3 files changed, 1 insertion(+), 30 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 98799ff86f3..1bd1f432d47 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -36,6 +36,7 @@ Examples # For a system involving water (atom types O=12, H=13) in a hybrid simulation # with special_bonds and coul/exclude to exclude 1-2, 1-3, and 1-4 electrostatics + # for the charmm framework special_bonds charmm pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 pair_coeff * * mbx 2 dp1 1*11 h2o 12 13 13 json mbx.json diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 8e725642b3d..ec9bb1349eb 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -44,8 +44,6 @@ //#define _DEBUG -//#define _DEBUG_EFIELD - namespace LAMMPS_NS { //PImpl idiom to hide MBX implementation details struct MBXImpl { @@ -1223,7 +1221,6 @@ void FixMBX::mbx_init() } // test if external charged particle -#ifndef _DEBUG_EFIELD if (strcmp("dp1", mol_names[mtype]) == 0) { add_monomer = false; @@ -1239,9 +1236,6 @@ void FixMBX::mbx_init() // add info for monomer } else if (add_monomer) { -#else - if (add_monomer) { -#endif // add coordinates xyz.push_back(x[i][0] - xlo); @@ -1313,11 +1307,9 @@ void FixMBX::mbx_init() } // load external charged particles -#ifndef _DEBUG_EFIELD if (mbx_num_ext > 0) { mbx_impl->ptr_mbx->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); } -#endif // setup MBX solver(s); need to keep pbc turned off, which currently disables electrostatic solver @@ -1448,7 +1440,6 @@ void FixMBX::mbx_init_local() } // test if external charged particle -#ifndef _DEBUG_EFIELD if (strcmp("dp1", mol_names[mtype]) == 0) { add_monomer = false; @@ -1464,9 +1455,6 @@ void FixMBX::mbx_init_local() // add info for monomer } else if (add_monomer) { -#else - if (add_monomer) { -#endif // add coordinates xyz.push_back(x[i][0] - xlo); @@ -1530,11 +1518,9 @@ void FixMBX::mbx_init_local() } // load external charged particles -#ifndef _DEBUG_EFIELD if (mbx_num_ext_local > 0) { mbx_impl->ptr_mbx_local->SetExternalChargesAndPositions(chg_ext, xyz_ext, islocal_ext, tag_ext); } -#endif std::vector box; @@ -1669,7 +1655,6 @@ void FixMBX::mbx_update_xyz() } // test if external charged particle -#ifndef _DEBUG_EFIELD if (strcmp("dp1", mol_names[mtype]) == 0) { add_monomer = false; @@ -1683,9 +1668,6 @@ void FixMBX::mbx_update_xyz() // add info for monomer } else if (add_monomer) { -#else - if (add_monomer) { -#endif // add coordinates xyz[indx * 3] = x[i][0] - xlo; @@ -1812,7 +1794,6 @@ void FixMBX::mbx_update_xyz_local() } // test if external charged particle -#ifndef _DEBUG_EFIELD if (strcmp("dp1", mol_names[mtype]) == 0) { add_monomer = false; @@ -1826,9 +1807,6 @@ void FixMBX::mbx_update_xyz_local() // add info for monomer } else if (add_monomer) { -#else - if (add_monomer) { -#endif // add coordinates xyz[indx * 3] = x[i][0] - xlo; @@ -2163,12 +2141,10 @@ int FixMBX::get_include_monomer(char *name, int anchor, bool &inc, bool &inc_e) } } -#ifndef _DEBUG_EFIELD if (strcmp("dp1", name) == 0) { inc = false; inc_e = true; } -#endif return na; } diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index e707de0a8fe..5c2de0bcab3 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -352,12 +352,10 @@ void PairMBX::accumulate_f(bool include_ext) f[ii][1] -= grads[indx++]; f[ii][2] -= grads[indx++]; } -#ifndef _DEBUG_EFIELD } else if (is_ext) { f[i][0] -= grads_ext[indx_ext++]; f[i][1] -= grads_ext[indx_ext++]; f[i][2] -= grads_ext[indx_ext++]; -#endif } } // if(anchor) @@ -433,12 +431,10 @@ void PairMBX::accumulate_f_all(bool include_ext) f[ii][1] -= grads[indx++]; f[ii][2] -= grads[indx++]; } -#ifndef _DEBUG_EFIELD } else if (is_ext) { f[i][0] -= grads_ext[indx_ext++]; f[i][1] -= grads_ext[indx_ext++]; f[i][2] -= grads_ext[indx_ext++]; -#endif } } // if(anchor) @@ -516,12 +512,10 @@ void PairMBX::accumulate_f_local(bool include_ext) f[ii][1] -= grads[indx++]; f[ii][2] -= grads[indx++]; } -#ifndef _DEBUG_EFIELD } else if (is_ext) { f[i][0] -= grads_ext[indx_ext++]; f[i][1] -= grads_ext[indx_ext++]; f[i][2] -= grads_ext[indx_ext++]; -#endif } } // if(anchor) From 44fac3d300b2544be4dc917cbfc8f9640e2cb431 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 4 Nov 2025 19:14:38 -0800 Subject: [PATCH 070/113] Remove duplicate "the" in Build_extras --- doc/src/Build_extras.rst | 42 ++++++++++++++++++++-------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 546d4b0323c..bd04ac35833 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -105,7 +105,7 @@ versions use an incompatible API and thus LAMMPS will fail to compile. .. versionchanged:: 10Sep2025 - The COMPRESS package no longer supports the the traditional make build. + The COMPRESS package no longer supports the traditional make build. You need to build LAMMPS with CMake. ---------- @@ -362,7 +362,7 @@ minutes to hours) to build. Of course you only need to do that once.) .. versionchanged:: 10Sep2025 - The KIM package no longer supports the the traditional make build. + The KIM package no longer supports the traditional make build. You need to build LAMMPS with CMake. Debugging OpenKIM web queries in LAMMPS @@ -915,7 +915,7 @@ included in the LAMMPS source distribution in the ``lib/lepton`` folder. .. versionchanged:: 10Sep2025 - The LEPTON package no longer supports the the traditional make build. + The LEPTON package no longer supports the traditional make build. You need to build LAMMPS with CMake. ---------- @@ -948,7 +948,7 @@ Eigen3 is a template library, so you do not need to build it. .. versionchanged:: 10Sep2025 - The MACHDYN package no longer supports the the traditional make build. + The MACHDYN package no longer supports the traditional make build. You need to build LAMMPS with CMake. ---------- @@ -1053,7 +1053,7 @@ for additional details. .. versionchanged:: 10Sep2025 - The PYTHON package no longer supports the the traditional make build. + The PYTHON package no longer supports the traditional make build. You need to build LAMMPS with CMake. ---------- @@ -1092,7 +1092,7 @@ binary package provided by your operating system. .. versionchanged:: 10Sep2025 - The VORONOI package no longer supports the the traditional make build. + The VORONOI package no longer supports the traditional make build. You need to build LAMMPS with CMake. ---------- @@ -1162,7 +1162,7 @@ at: `https://github.com/ICAMS/lammps-user-pace/ Date: Sun, 23 Nov 2025 18:32:15 -0800 Subject: [PATCH 071/113] Added optional MBX_GIT_TAG build option --- cmake/Modules/Packages/MBX.cmake | 30 ++++++++++++++-------------- doc/src/Build_extras.rst | 34 +++++++++++++++++++++++++++++++- doc/src/Build_package.rst | 1 + 3 files changed, 49 insertions(+), 16 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 96bc4008788..6a7cacc7e88 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -18,17 +18,6 @@ else() set(MBX_CONFIG_MPI "--disable-mpi") endif() - -# TODO: change to static release tarball -set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.3.0.tar.gz" - CACHE STRING "URL for MBX tarball") -set(MBX_MD5 "7cfbf221f9c249c364c7f47769d0d768" CACHE STRING "MD5 checksum of MBX tarball") - -mark_as_advanced(MBX_URL) -mark_as_advanced(MBX_MD5) - - - set(MBX_MODE "static" CACHE STRING "Linkage mode for MBX library") set(MBX_MODE_VALUES static shared runtime) set_property(CACHE MBX_MODE PROPERTY STRINGS ${MBX_MODE_VALUES}) @@ -45,7 +34,7 @@ endif() find_package(PkgConfig QUIET) set(DOWNLOAD_MBX_DEFAULT ON) -if(PKG_CONFIG_FOUND) +if(PKG_CONFIG_FOUND AND NOT DEFINED MBX_GIT_TAG) pkg_check_modules(MBX QUIET mbx) if(MBX_FOUND) set(DOWNLOAD_MBX_DEFAULT OFF) @@ -55,6 +44,15 @@ endif() option(DOWNLOAD_MBX "Download MBX package instead of using an already installed one" ${DOWNLOAD_MBX_DEFAULT}) if(DOWNLOAD_MBX) message(STATUS "MBX download requested - we will build our own") + + if(MBX_GIT_TAG) + message(STATUS "Using user-specified MBX branch/tag: ${MBX_GIT_TAG}") + set(MBX_GIT_TAG ${MBX_GIT_TAG}) + else() + message(STATUS "Using default MBX tag: v1.3.2") + set(MBX_GIT_TAG v1.3.2) + endif() + set(MBX_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX}") # MBX perform autoreconf -fi @@ -65,9 +63,11 @@ if(DOWNLOAD_MBX) include(ExternalProject) ExternalProject_Add(mbx_build - URL ${MBX_URL} - URL_MD5 ${MBX_MD5} - CONFIGURE_COMMAND --prefix= + GIT_REPOSITORY https://github.com/paesanilab/MBX.git + GIT_TAG ${MBX_GIT_TAG} + GIT_SHALLOW TRUE + GIT_PROGRESS TRUE + CONFIGURE_COMMAND /configure --prefix= ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index bd04ac35833..c95710e3799 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -48,6 +48,7 @@ This is the list of packages that may require additional steps. * :ref:`KOKKOS ` * :ref:`LEPTON ` * :ref:`MACHDYN ` + * :ref:`MBX ` * :ref:`MDI ` * :ref:`MISC ` * :ref:`ML-HDNNP ` @@ -1591,6 +1592,37 @@ TBB and MKL. ---------- + +.. _mbx: + +MBX package +----------- + +By default, if no version of MBX is already installed and discoverable +using PKGCONFIG, the MBX package will be built using the +stable release version of the MBX library from its git repository. + +This behavior can be overridden by specifying a different git tag +using the option below. + +.. tabs:: + + .. tab:: CMake build + + .. code-block:: bash + + -D MBX_GIT_TAG=value # override default git tag for MBX + + .. tab:: Traditional make + + .. versionchanged:: 10Sep2025 + + The MBX package no longer supports the traditional make build. + You need to build LAMMPS with CMake. + + + + .. _mdi: MDI package @@ -1902,5 +1934,5 @@ your system. .. versionchanged:: 10Sep2025 - The VTK package no longer supports the the traditional make build. + The VTK package no longer supports the traditional make build. You need to build LAMMPS with CMake. diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 3b707c67257..1e70880b6f9 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -47,6 +47,7 @@ packages: * :ref:`KOKKOS ` * :ref:`LEPTON ` * :ref:`MACHDYN ` + * :ref:`MBX ` * :ref:`MDI ` * :ref:`MISC ` * :ref:`ML-HDNNP ` From 1dde6be6905bdb8b927302bd37cc6c8985df40e7 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 24 Nov 2025 22:47:07 -0800 Subject: [PATCH 072/113] Revert "Added optional MBX_GIT_TAG build option" This reverts commit 7946e2a6caf58bdc8ee4a5273bbb0d16bebf8a62. --- cmake/Modules/Packages/MBX.cmake | 30 ++++++++++++++-------------- doc/src/Build_extras.rst | 34 +------------------------------- doc/src/Build_package.rst | 1 - 3 files changed, 16 insertions(+), 49 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 6a7cacc7e88..96bc4008788 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -18,6 +18,17 @@ else() set(MBX_CONFIG_MPI "--disable-mpi") endif() + +# TODO: change to static release tarball +set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.3.0.tar.gz" + CACHE STRING "URL for MBX tarball") +set(MBX_MD5 "7cfbf221f9c249c364c7f47769d0d768" CACHE STRING "MD5 checksum of MBX tarball") + +mark_as_advanced(MBX_URL) +mark_as_advanced(MBX_MD5) + + + set(MBX_MODE "static" CACHE STRING "Linkage mode for MBX library") set(MBX_MODE_VALUES static shared runtime) set_property(CACHE MBX_MODE PROPERTY STRINGS ${MBX_MODE_VALUES}) @@ -34,7 +45,7 @@ endif() find_package(PkgConfig QUIET) set(DOWNLOAD_MBX_DEFAULT ON) -if(PKG_CONFIG_FOUND AND NOT DEFINED MBX_GIT_TAG) +if(PKG_CONFIG_FOUND) pkg_check_modules(MBX QUIET mbx) if(MBX_FOUND) set(DOWNLOAD_MBX_DEFAULT OFF) @@ -44,15 +55,6 @@ endif() option(DOWNLOAD_MBX "Download MBX package instead of using an already installed one" ${DOWNLOAD_MBX_DEFAULT}) if(DOWNLOAD_MBX) message(STATUS "MBX download requested - we will build our own") - - if(MBX_GIT_TAG) - message(STATUS "Using user-specified MBX branch/tag: ${MBX_GIT_TAG}") - set(MBX_GIT_TAG ${MBX_GIT_TAG}) - else() - message(STATUS "Using default MBX tag: v1.3.2") - set(MBX_GIT_TAG v1.3.2) - endif() - set(MBX_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX}") # MBX perform autoreconf -fi @@ -63,11 +65,9 @@ if(DOWNLOAD_MBX) include(ExternalProject) ExternalProject_Add(mbx_build - GIT_REPOSITORY https://github.com/paesanilab/MBX.git - GIT_TAG ${MBX_GIT_TAG} - GIT_SHALLOW TRUE - GIT_PROGRESS TRUE - CONFIGURE_COMMAND /configure --prefix= + URL ${MBX_URL} + URL_MD5 ${MBX_MD5} + CONFIGURE_COMMAND --prefix= ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index c95710e3799..bd04ac35833 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -48,7 +48,6 @@ This is the list of packages that may require additional steps. * :ref:`KOKKOS ` * :ref:`LEPTON ` * :ref:`MACHDYN ` - * :ref:`MBX ` * :ref:`MDI ` * :ref:`MISC ` * :ref:`ML-HDNNP ` @@ -1592,37 +1591,6 @@ TBB and MKL. ---------- - -.. _mbx: - -MBX package ------------ - -By default, if no version of MBX is already installed and discoverable -using PKGCONFIG, the MBX package will be built using the -stable release version of the MBX library from its git repository. - -This behavior can be overridden by specifying a different git tag -using the option below. - -.. tabs:: - - .. tab:: CMake build - - .. code-block:: bash - - -D MBX_GIT_TAG=value # override default git tag for MBX - - .. tab:: Traditional make - - .. versionchanged:: 10Sep2025 - - The MBX package no longer supports the traditional make build. - You need to build LAMMPS with CMake. - - - - .. _mdi: MDI package @@ -1934,5 +1902,5 @@ your system. .. versionchanged:: 10Sep2025 - The VTK package no longer supports the traditional make build. + The VTK package no longer supports the the traditional make build. You need to build LAMMPS with CMake. diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 1e70880b6f9..3b707c67257 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -47,7 +47,6 @@ packages: * :ref:`KOKKOS ` * :ref:`LEPTON ` * :ref:`MACHDYN ` - * :ref:`MBX ` * :ref:`MDI ` * :ref:`MISC ` * :ref:`ML-HDNNP ` From b6f03990291e6cf554255edf8d13383d612b8cd7 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Wed, 26 Nov 2025 23:09:27 -0800 Subject: [PATCH 073/113] Updated MBX tarball TODO: Update tarball and checksup before merging!!! --- cmake/Modules/Packages/MBX.cmake | 19 +++++++++---------- 1 file changed, 9 insertions(+), 10 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 96bc4008788..cfdf9e02bdb 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -19,13 +19,13 @@ else() endif() -# TODO: change to static release tarball -set(MBX_URL "https://github.com/paesanilab/MBX/archive/refs/tags/v1.3.0.tar.gz" - CACHE STRING "URL for MBX tarball") -set(MBX_MD5 "7cfbf221f9c249c364c7f47769d0d768" CACHE STRING "MD5 checksum of MBX tarball") +# TODO: change to production release tarball!! +set(MBX_URL "https://github.com/Miniland1333/MBX/releases/download/test_1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") + # TODO: update checksum for production release!! +set(MBX_SHA256 "3b84aee62c80191e2f667270f580b11210b5a1744f4c8681b80a68195c32948c" CACHE STRING "SHA256 checksum of MBX tarball") mark_as_advanced(MBX_URL) -mark_as_advanced(MBX_MD5) +mark_as_advanced(MBX_SHA256) @@ -60,18 +60,17 @@ if(DOWNLOAD_MBX) # MBX perform autoreconf -fi message(STATUS "MBX_CONFIG_MPI: ${MBX_CONFIG_MPI}") - message(MBX_CONFIG_CXX: ${MBX_CONFIG_CXX}) - message(CPPFLAGS: ${MBX_CONFIG_CPPFLAGS}) + message(STATUS "MBX_CONFIG_CXX: ${MBX_CONFIG_CXX}") include(ExternalProject) ExternalProject_Add(mbx_build URL ${MBX_URL} - URL_MD5 ${MBX_MD5} - CONFIGURE_COMMAND --prefix= + URL_HASH SHA256=${MBX_SHA256} + CONFIGURE_COMMAND /configure + --prefix= ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} - # CPPFLAGS=${MBX_CONFIG_CPPFLAGS} BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} ) ExternalProject_get_property(mbx_build INSTALL_DIR) From 70ba40d810acc04c9fc7b57c82e3f987359cdc82 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 11 Dec 2025 17:21:07 -0800 Subject: [PATCH 074/113] Updated MBX checksum --- cmake/Modules/Packages/MBX.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index cfdf9e02bdb..360565ed37a 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -22,7 +22,7 @@ endif() # TODO: change to production release tarball!! set(MBX_URL "https://github.com/Miniland1333/MBX/releases/download/test_1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") # TODO: update checksum for production release!! -set(MBX_SHA256 "3b84aee62c80191e2f667270f580b11210b5a1744f4c8681b80a68195c32948c" CACHE STRING "SHA256 checksum of MBX tarball") +set(MBX_SHA256 "4c634d626e750360d65f41a628d4f7d886186efd80def07d9b54c25cf287c65c" CACHE STRING "SHA256 checksum of MBX tarball") mark_as_advanced(MBX_URL) mark_as_advanced(MBX_SHA256) From 12d2819747a15eec4cf20ddaab6f806fd0af0199 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Fri, 12 Dec 2025 13:42:53 -0800 Subject: [PATCH 075/113] Updated MBX examples --- ....256h2o.g++.1 => log.11Dec25.256h2o.g++.1} | 27 +- ....g++.1 => log.11Dec25.256h2o_dipole.g++.1} | 27 +- examples/PACKAGES/mbx/na+_slab/in.slab | 56 + examples/PACKAGES/mbx/na+_slab/initial.data | 4631 +++++++++++++++++ .../mbx/na+_slab/log.11Dec25.na+_slab.g++.1 | 251 + examples/PACKAGES/mbx/na+_slab/mbx.json | 21 + 6 files changed, 4987 insertions(+), 26 deletions(-) rename examples/PACKAGES/mbx/256h2o/{log.22Oct25.256h2o.g++.1 => log.11Dec25.256h2o.g++.1} (97%) rename examples/PACKAGES/mbx/256h2o_dipole/{log.22Oct5.256h2o_dipole.g++.1 => log.11Dec25.256h2o_dipole.g++.1} (97%) create mode 100644 examples/PACKAGES/mbx/na+_slab/in.slab create mode 100644 examples/PACKAGES/mbx/na+_slab/initial.data create mode 100644 examples/PACKAGES/mbx/na+_slab/log.11Dec25.na+_slab.g++.1 create mode 100644 examples/PACKAGES/mbx/na+_slab/mbx.json diff --git a/examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 b/examples/PACKAGES/mbx/256h2o/log.11Dec25.256h2o.g++.1 similarity index 97% rename from examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 rename to examples/PACKAGES/mbx/256h2o/log.11Dec25.256h2o.g++.1 index 4d095678791..ffa9a6ecc48 100644 --- a/examples/PACKAGES/mbx/256h2o/log.22Oct25.256h2o.g++.1 +++ b/examples/PACKAGES/mbx/256h2o/log.11Dec25.256h2o.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-148-gcf68ceb8e3-modified) +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-714-g4ab4c2060a-modified) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -32,7 +32,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.014 seconds pair_style mbx 9.0 @@ -96,6 +96,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, + version = {1.3.3} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -216,21 +217,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28193 384.37336 5027.9366 2037.864 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15582 46.291916 4538.2141 1366.1167 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9659 -60.918905 3636.648 651.25441 -Loop time of 76.567 on 1 procs for 100 steps with 768 atoms +Loop time of 78.2045 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 425.372 hours/ns, 1.306 timesteps/s, 1.003 katom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.055 ns/day, 434.470 hours/ns, 1.279 timesteps/s, 982.040 atom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 76.405 | 76.405 | 76.405 | 0.0 | 99.79 -Bond | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 -Neigh | 0.011707 | 0.011707 | 0.011707 | 0.0 | 0.02 -Comm | 0.0056752 | 0.0056752 | 0.0056752 | 0.0 | 0.01 -Output | 0.0066917 | 0.0066917 | 0.0066917 | 0.0 | 0.01 -Modify | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.18 -Other | | 0.001264 | | | 0.00 +Pair | 77.772 | 77.772 | 77.772 | 0.0 | 99.45 +Bond | 0.00018066 | 0.00018066 | 0.00018066 | 0.0 | 0.00 +Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 0.02 +Comm | 0.0060702 | 0.0060702 | 0.0060702 | 0.0 | 0.01 +Output | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.34 +Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.19 +Other | | 0.001345 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -247,4 +248,4 @@ Dangerous builds = 0 # write_data final.data # write_restart restart.new -Total wall time: 0:01:17 +Total wall time: 0:01:19 diff --git a/examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 b/examples/PACKAGES/mbx/256h2o_dipole/log.11Dec25.256h2o_dipole.g++.1 similarity index 97% rename from examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 rename to examples/PACKAGES/mbx/256h2o_dipole/log.11Dec25.256h2o_dipole.g++.1 index 68013bcc081..0988fe09f23 100644 --- a/examples/PACKAGES/mbx/256h2o_dipole/log.22Oct5.256h2o_dipole.g++.1 +++ b/examples/PACKAGES/mbx/256h2o_dipole/log.11Dec25.256h2o_dipole.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-148-gcf68ceb8e3-modified) +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-714-g4ab4c2060a-modified) using 1 OpenMP thread(s) per MPI task processors * * * map xyz @@ -32,7 +32,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + read_data CPU = 0.030 seconds pair_style mbx 9.0 @@ -113,6 +113,7 @@ Your simulation uses code contributions which should be cited: pages = {054802}, year = {2023}, doi = {10.1063/5.0156036}, + version = {1.3.3} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -233,21 +234,21 @@ Per MPI rank memory allocation (min/avg/max) = 8.503 | 8.503 | 8.503 Mbytes 98 49 297.63541 -1717.5994 680.47828 -2398.0777 -1491.6173 1.0071865 19.664113 19.664113 19.664113 7603.6664 701.28193 384.37336 5027.9366 2037.864 99 49.5 302.89083 -1717.5771 692.49365 -2410.0708 -1566.0823 1.0071606 19.664281 19.664281 19.664281 7603.8614 -486.15582 46.291916 4538.2141 1366.1167 100 50 303.33647 -1717.3173 693.51249 -2410.8298 -1645.0949 1.0071346 19.66445 19.66445 19.66445 7604.0583 -1621.9659 -60.918905 3636.648 651.25441 -Loop time of 77.4309 on 1 procs for 100 steps with 768 atoms +Loop time of 76.6262 on 1 procs for 100 steps with 768 atoms -Performance: 0.056 ns/day, 430.172 hours/ns, 1.291 timesteps/s, 991.852 atom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.056 ns/day, 425.701 hours/ns, 1.305 timesteps/s, 1.002 katom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 77.238 | 77.238 | 77.238 | 0.0 | 99.75 -Bond | 0.00011839 | 0.00011839 | 0.00011839 | 0.0 | 0.00 -Neigh | 0.012 | 0.012 | 0.012 | 0.0 | 0.02 -Comm | 0.0059071 | 0.0059071 | 0.0059071 | 0.0 | 0.01 -Output | 0.035217 | 0.035217 | 0.035217 | 0.0 | 0.05 -Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.18 -Other | | 0.001347 | | | 0.00 +Pair | 76.148 | 76.148 | 76.148 | 0.0 | 99.38 +Bond | 0.00012364 | 0.00012364 | 0.00012364 | 0.0 | 0.00 +Neigh | 0.011958 | 0.011958 | 0.011958 | 0.0 | 0.02 +Comm | 0.0059952 | 0.0059952 | 0.0059952 | 0.0 | 0.01 +Output | 0.32622 | 0.32622 | 0.32622 | 0.0 | 0.43 +Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.17 +Other | | 0.001514 | | | 0.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -264,4 +265,4 @@ Dangerous builds = 0 # write_data final.data # write_restart restart.new -Total wall time: 0:01:18 +Total wall time: 0:01:17 diff --git a/examples/PACKAGES/mbx/na+_slab/in.slab b/examples/PACKAGES/mbx/na+_slab/in.slab new file mode 100644 index 00000000000..020cde49876 --- /dev/null +++ b/examples/PACKAGES/mbx/na+_slab/in.slab @@ -0,0 +1,56 @@ +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data + +pair_style mbx 9.0 + +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD + +pair_coeff * * 2 na+ 1 h2o 2 3 3 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all nvt temp 100 100 $(1000.0*dt) + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +# restart 10 restart.1 restart.2 + +run 100 + +# write_data final.data +# write_restart restart.new diff --git a/examples/PACKAGES/mbx/na+_slab/initial.data b/examples/PACKAGES/mbx/na+_slab/initial.data new file mode 100644 index 00000000000..c10b24dea25 --- /dev/null +++ b/examples/PACKAGES/mbx/na+_slab/initial.data @@ -0,0 +1,4631 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 1000 + +1534 atoms +3 atom types +1022 bonds +1 bond types +511 angles +1 angle types + +-10 10 xlo xhi +-10 10 ylo yhi +-50 50 zlo zhi + +Masses + +1 22.98976967 +2 15.9949146221 +3 1.0078250321 + +Atoms # full + +609 204 3 0.5564 -4.427240961468725 -7.828950201034387 -13.128286872065173 0 1 0 +472 158 3 0.5564 -9.870431035311423 -8.665764138005247 -12.967797147982575 0 -1 0 +1492 498 3 0.5564 -3.932329958387765 -3.9586763783294248 -13.501488020935287 0 0 0 +842 282 2 -1.1128 -4.147452909115464 -8.68900171985416 -14.541728826100837 0 1 0 +843 282 3 0.5564 -3.9428811199533658 -9.532754498285692 -14.876412743423629 0 1 0 +844 282 3 0.5564 -3.9740995696489225 -8.02078074033606 -15.236550374618625 0 1 0 +74 26 2 -1.1128 -9.635128755354756 -3.9993353753197938 -16.11989011658753 0 0 0 +76 26 3 0.5564 -8.915916265035275 -3.4745458111595595 -15.703779108857225 0 0 0 +75 26 3 0.5564 -9.414234578841642 -4.1159209915873225 -17.068112346321485 0 0 0 +762 255 3 0.5564 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680 682 +504 1 6 5 7 +505 1 1488 1487 1489 +506 1 144 143 145 +507 1 792 791 793 +508 1 1326 1325 1327 +509 1 165 164 166 +510 1 1308 1307 1309 +511 1 885 884 886 diff --git a/examples/PACKAGES/mbx/na+_slab/log.11Dec25.na+_slab.g++.1 b/examples/PACKAGES/mbx/na+_slab/log.11Dec25.na+_slab.g++.1 new file mode 100644 index 00000000000..8c40bf748ac --- /dev/null +++ b/examples/PACKAGES/mbx/na+_slab/log.11Dec25.na+_slab.g++.1 @@ -0,0 +1,251 @@ +LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-714-g4ab4c2060a-modified) + using 1 OpenMP thread(s) per MPI task +processors * * * map xyz + +units real +atom_style full +boundary p p p + +read_data initial.data +Reading data file ... + orthogonal box = (-10 -10 -50) to (10 10 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1534 atoms + reading velocities ... + 1534 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + orthogonal box = (-10 -10 -50) to (10 10 50) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1022 bonds + reading angles ... + 511 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.058 seconds + +pair_style mbx 9.0 + +# Define bonds and angles to use if using SHAKE constraints +bond_style zero +angle_style zero +bond_coeff 1 0.98823 # from PIMD +angle_coeff 1 105.50896 # from PIMD + +pair_coeff * * 2 na+ 1 h2o 2 3 3 json mbx.json + +neighbor 2.0 bin +neigh_modify every 1 delay 10 + +timestep 0.5 + +compute mbx all pair mbx +variable e1bpip equal c_mbx[1] +variable e2bpip equal c_mbx[2] +variable e3bpip equal c_mbx[3] +variable e4bpip equal c_mbx[4] +variable edisp equal c_mbx[5] +variable ebuck equal c_mbx[6] +variable eperm equal c_mbx[7] +variable eind equal c_mbx[8] +variable eele equal c_mbx[9] +variable etot equal c_mbx[10] + +fix 1 all nvt temp 100 100 $(1000.0*dt) +fix 1 all nvt temp 100 100 500 + +velocity all create 298 428459 rot yes dist gaussian +velocity all zero linear +velocity all zero angular + +thermo_style custom step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press +thermo 1 +thermo_modify flush yes + +# fix verbose_mbx_thermo_print all print 1 "$(step) $(0.001*time) $(temp) $(etotal) $(ke) $(pe) $(enthalpy) $(density) $(lx) $(ly) $(lz) $(vol) $(pxx) $(pyy) $(pzz) $(press) $(v_e1bpip) $(v_e2bpip) $(v_e3bpip) $(v_e4bpip) $(v_edisp) $(v_ebuck) $(v_eperm) $(v_eind) $(v_eele) $(v_etot)" file mbx_thermo.out screen no title "# step time temp etotal ke pe enthalpy density lx ly lz vol pxx pyy pzz press e1bpip e2bpip e3bpip e4bpip edisp ebuck eperm eind eele etot" + +# dump 1 all custom 1 dump.lammpstrj id mol type q x y z +# dump_modify 1 append no sort id format line "%d %d %d %8.4f %15.8f %15.8f %15.8f" + +# restart 10 restart.1 restart.2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair mbx command: + +@article{10.1063/5.0156036, + author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, + title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", + journal = {The Journal of Chemical Physics}, + volume = {159}, + number = {5}, + pages = {054802}, + year = {2023}, + doi = {10.1063/5.0156036}, + version = {1.3.3} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 4 4 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mbx, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.784 | 8.784 | 8.784 Mbytes + Step Time Temp TotEng KinEng PotEng Enthalpy Density Lx Ly Lz Volume Pxx Pyy Pzz Press + 0 0 298 -3243.6847 1361.7354 -4605.4201 -3659.9061 0.38301942 20 20 100 40000 -636.3765 -547.97789 -956.11845 -713.49095 + 1 0.5 295.83833 -3243.6773 1351.8575 -4595.5348 -3647.0291 0.38301942 20 20 100 40000 -636.17689 -651.22249 -786.8903 -691.42989 + 2 1 293.01096 -3243.4325 1338.9375 -4582.37 -3600.7388 0.38301942 20 20 100 40000 -582.97141 -680.57764 -573.94515 -612.49807 + 3 1.5 290.34508 -3243.0911 1326.7556 -4569.8467 -3531.4507 0.38301942 20 20 100 40000 -477.64538 -648.98743 -356.29409 -494.30897 + 4 2 288.99207 -3242.8766 1320.5729 -4563.4495 -3454.124 0.38301942 20 20 100 40000 -335.60433 -579.06073 -171.70206 -362.12237 + 5 2.5 289.72559 -3242.9295 1323.9248 -4566.8543 -3382.5152 0.38301942 20 20 100 40000 -184.27029 -493.64682 -39.920699 -239.27927 + 6 3 292.47495 -3243.2438 1336.4882 -4579.732 -3324.7561 0.38301942 20 20 100 40000 -56.330924 -407.71865 44.862284 -139.7291 + 7 3.5 296.32159 -3243.7035 1354.0657 -4597.7692 -3282.3554 0.38301942 20 20 100 40000 20.109359 -324.91415 106.03253 -66.257423 + 8 4 299.89577 -3244.1127 1370.3982 -4614.5109 -3252.511 0.38301942 20 20 100 40000 30.580085 -240.42778 166.6581 -14.396531 + 9 4.5 302.03876 -3244.2583 1380.1908 -4624.4492 -3232.4757 0.38301942 20 20 100 40000 -23.019089 -150.10918 233.72185 20.197857 + 10 5 302.45453 -3244.0856 1382.0907 -4626.1763 -3223.5687 0.38301942 20 20 100 40000 -127.88754 -60.618459 294.01661 35.170204 + 11 5.5 301.84381 -3243.7944 1379.3 -4623.0944 -3231.7048 0.38301942 20 20 100 40000 -268.93839 7.4852999 323.62551 20.724139 + 12 6 301.29879 -3243.6595 1376.8095 -4620.469 -3263.4505 0.38301942 20 20 100 40000 -433.95086 27.665093 304.50769 -33.926023 + 13 6.5 301.48528 -3243.7583 1377.6616 -4621.4199 -3320.7606 0.38301942 20 20 100 40000 -613.59743 -19.43832 237.04157 -131.99806 + 14 7 302.36773 -3243.9536 1381.6941 -4625.6477 -3398.7312 0.38301942 20 20 100 40000 -798.99902 -137.17367 140.20858 -265.32137 + 15 7.5 303.54942 -3244.1237 1387.0939 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-1503.5924 -1079.225 + 99 49.5 301.08075 -3270.6747 1375.8131 -4646.4878 -3878.8166 0.38301942 20 20 100 40000 -1534.157 -263.76306 -1329.5294 -1042.4832 + 100 50 298.97024 -3271.0136 1366.169 -4637.1826 -3805.2012 0.38301942 20 20 100 40000 -1456.1215 -241.98522 -1049.0228 -915.70985 +Loop time of 309.509 on 1 procs for 100 steps with 1534 atoms + +Performance: 0.014 ns/day, 1719.494 hours/ns, 0.323 timesteps/s, 495.624 atom-step/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 309.36 | 309.36 | 309.36 | 0.0 | 99.95 +Bond | 0.00010995 | 0.00010995 | 0.00010995 | 0.0 | 0.00 +Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 0.01 +Comm | 0.0042462 | 0.0042462 | 0.0042462 | 0.0 | 0.00 +Output | 0.0066816 | 0.0066816 | 0.0066816 | 0.0 | 0.00 +Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.04 +Other | | 0.001284 | | | 0.00 + +Nlocal: 1534 ave 1534 max 1534 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5232 ave 5232 max 5232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 378231 ave 378231 max 378231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 378231 +Ave neighs/atom = 246.56519 +Ave special neighs/atom = 1.9986962 +Neighbor list builds = 2 +Dangerous builds = 0 + +# write_data final.data +# write_restart restart.new +Total wall time: 0:05:12 diff --git a/examples/PACKAGES/mbx/na+_slab/mbx.json b/examples/PACKAGES/mbx/na+_slab/mbx.json new file mode 100644 index 00000000000..95419edd547 --- /dev/null +++ b/examples/PACKAGES/mbx/na+_slab/mbx.json @@ -0,0 +1,21 @@ +{ + "Note" : "json file for MB-nrg Na- in a MB-pol water slab", + "MBX" : { + "box" : [], + "realspace_cutoff": 9.0, + "twobody_cutoff" : 9.0, + "threebody_cutoff" : 7.0, + "dipole_tolerance" : 1E-8, + "dipole_max_it" : 100, + "dipole_method" : "cg", + "alpha_ewald_elec" : 0.60, + "grid_density_elec" : 2.5, + "spline_order_elec" : 6, + "alpha_ewald_disp" : 0.60, + "grid_density_disp" : 2.5, + "spline_order_disp" : 6, + "ignore_2b_poly" : [], + "ignore_3b_poly" : [] + } +} + From 81f3b343858a652b88bf29e14ac48e93b959f4df Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Fri, 12 Dec 2025 13:43:07 -0800 Subject: [PATCH 076/113] Added processors XYZ to documentation --- doc/src/pair_mbx.rst | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 1bd1f432d47..d0be7683bb6 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -49,6 +49,8 @@ See ``examples/PACKAGES/mbx`` for full examples of how to use MBX in LAMMPS. Description """"""""""" +.. versionadded:: TBD + The MBX (Many-Body eXpansion) software is a C++ library that provides access to many-body energy (MB-nrg) potential energy functions, such as the MB-pol water model. Developed over the past decade, these potential @@ -75,6 +77,11 @@ Ewald (PME) within MBX. For non-periodic systems, the cutoff can be set to a large value, such as 100.0 Angstroms, to ensure that all interactions are captured in the real-space. +.. warning:: + + MBX must currently be used with `processors` mapping style `xyz`, + such as `processors * * * map xyz`. + For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay ` to combine the MB-nrg molecules with other pair styles, @@ -177,6 +184,8 @@ Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. See the warning above for more details. +MBX currently only supports `processors` mapping style `xyz`. + MBX is primarily tested to work with `units real`. If you encounter issues with other unit styles, please contact the MBX developers. From fbe369d6a1c5177e0c17303436d6f9fd8516a583 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Fri, 12 Dec 2025 14:57:43 -0800 Subject: [PATCH 077/113] Added example processors error --- doc/src/pair_mbx.rst | 10 +++++++--- src/MBX/fix_mbx.cpp | 2 +- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index d0be7683bb6..2132502704d 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -79,8 +79,12 @@ captured in the real-space. .. warning:: - MBX must currently be used with `processors` mapping style `xyz`, - such as `processors * * * map xyz`. + MBX must currently be used with `processors` mapping style `xyz`. If you + do not, MBX will throw the error: + + .. code-block:: LAMMPS + + [MBX] Inconsistent proc mapping: 'processors * * * map xyz' required for PME solver For hybrid simulations involving MB-nrg and non-MB-nrg molecules in the same simulation, one can use :doc:`pair_style hybrid/overlay @@ -163,7 +167,7 @@ For a complete list of available monomers in MBX, please see the The *json* argument specifies the name of the MBX JSON configuration file to use, such as `mbx.json`. If this file is not provided, the pair style -will attempt to use a default configuration. See the `MBX documentation +will attempt to use a default configuration. See the `mbx.json documentation `_ for more details on how to create this file. diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index ec9bb1349eb..6ecda900231 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -503,7 +503,7 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) if (err) error->all( FLERR, - "[MBX] Inconsistent proc mapping; 'processors * * * map xyz' required for PME solver"); + "[MBX] Inconsistent proc mapping: 'processors * * * map xyz' required for PME solver"); } // setup json, if requested From f361a2f863417af5aa52dadb8345b285ef8935ff Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sat, 13 Dec 2025 17:43:24 -0800 Subject: [PATCH 078/113] Fix typos found by copilot --- cmake_recompile.sh | 11 +++++++++++ src/MBX/Install.sh | 2 +- src/MBX/README | 2 +- src/MBX/fix_mbx.cpp | 2 +- 4 files changed, 14 insertions(+), 3 deletions(-) create mode 100644 cmake_recompile.sh diff --git a/cmake_recompile.sh b/cmake_recompile.sh new file mode 100644 index 00000000000..869018a40dc --- /dev/null +++ b/cmake_recompile.sh @@ -0,0 +1,11 @@ +#!/bin/bash + +rm -rf build +mkdir -p build +cd build || exit 1 + +# recompile LAMMPS without MPI +# cmake -C ../cmake/presets/basic.cmake -D PKG_MBX=yes -D PKG_EXTRA-PAIR=yes -D CMAKE_CXX_COMPILER=mpicxx -D CMAKE_C_COMPILER=mpicc ../cmake +cmake -C ../cmake/presets/basic.cmake -D PKG_MBX=yes ../cmake +make -j2 && make install +cd .. diff --git a/src/MBX/Install.sh b/src/MBX/Install.sh index 9751d7e35ec..e16da765c55 100755 --- a/src/MBX/Install.sh +++ b/src/MBX/Install.sh @@ -22,7 +22,7 @@ done # edit 2 Makefile.package files to include/exclude package info if (test $1 = 1 || test $1 = 2) then - echo "The MBX package does not supports the legacy build system. Please build LAMMPS with CMake instead." + echo "The MBX package does not support the legacy build system. Please build LAMMPS with CMake instead." exit 1 elif (test $1 = 0) then diff --git a/src/MBX/README b/src/MBX/README index a8f668fac05..1cdffb85c44 100644 --- a/src/MBX/README +++ b/src/MBX/README @@ -9,7 +9,7 @@ and maintained by the Paesani Lab (https://github.com/paesanilab). The corresponding author is Francesco Paesani (fpaesani@ucsd.edu). MBX can be added to LAMMPS by using ` cmake -D PKG_MBX=yes ...` as -part of the build process. LAMMPS with then automatically download +part of the build process. LAMMPS will then automatically download and compile the MBX library. Do note that the compilation of MBX can take a long time and can be quite memory intensive. If MBX is already detected on your system using PKG_CONFIG, then LAMMPS will use that diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 6ecda900231..708359bd5a5 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -692,7 +692,7 @@ void FixMBX::mbx_fill_system_information_from_atom() // Idea of this loop: fill an array that will say the position // of each atom in the monomer - // PROBLEM CHRIS: no idea how to get when mroe than 1 rank is involved + // PROBLEM CHRIS: no idea how to get when more than 1 rank is involved // bigint itag = 1; // while( itag < natoms+1) { From f79d69b198d0e35d03d22b04f9f926ce18138f36 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 14 Dec 2025 23:36:14 -0800 Subject: [PATCH 079/113] Added some inline documentation --- src/MBX/fix_mbx.cpp | 34 +++++++++++++++++++++++++--------- 1 file changed, 25 insertions(+), 9 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 708359bd5a5..ef8acd45a83 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -42,7 +42,6 @@ #define _MAX_ATOMS_PER_MONOMER 8 #define SMALL 1.0e-4 -//#define _DEBUG namespace LAMMPS_NS { //PImpl idiom to hide MBX implementation details @@ -80,6 +79,8 @@ std::string FixMBX::cite_pair_mbx = std::string( /* ---------------------------------------------------------------------- */ +// Parse atom ID or range for dp1 monomer +// Input can be a single integer (e.g., "5") or a range (e.g., "1*11") std::pair FixMBX::parse_dp1_range(const std::string &dp1_str) { try { @@ -119,6 +120,8 @@ std::pair FixMBX::parse_dp1_range(const std::string &dp1_str) return {start, end}; } +// Validate that the input arguments to fix mbx are correct +// throws specific errors if the arguments are malformed bool FixMBX::validateMBXFixParameters(int narg, char **arg) { if (narg < 2) error->all(FLERR, ("[MBX] Input line too short")); @@ -168,6 +171,9 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) for (int i = 1; i <= n_atoms; ++i) current_monomer_atoms.push_back(current_monomer[i]); std::vector expected_monomer_atom_ids; + // special handling for dp1 monomer + if (current_monomer_name == "dp1") return check_external_dp1(n_atoms, ¤t_monomer[1]); + try { add_monomer_atom_types(const_cast(current_monomer_name.c_str()), expected_monomer_atom_ids); @@ -196,6 +202,8 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) atom_ids.push_back(at); } + // check that number of unique atom IDs is correct + // this verifies that the monomer has the expected number of different elements std::set unique_atom_ids(atom_ids.begin(), atom_ids.end()); std::set unique_monomer_atom_ids(expected_monomer_atom_ids.begin(), expected_monomer_atom_ids.end()); @@ -207,18 +215,20 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) std::map atom_mapping; // check that atom ID mapping is consistent + // atom ID mapping must match expected, such as OHH for h2o for (size_t i = 0; i < atom_ids.size(); ++i) { int at = atom_ids[i]; if (!atom_mapping.count(at)) // first time seeing this atom ID atom_mapping[at] = expected_monomer_atom_ids[i]; - else if (atom_mapping[at] != expected_monomer_atom_ids[i]) { // inconsistent mapping - std::string monomer_atom_ids_string = ""; - for (const auto &mat : expected_monomer_atom_ids) { monomer_atom_ids_string += mat + " "; } + else if (atom_mapping[at] != expected_monomer_atom_ids[i]) { // inconsistent mapping detected + // construct error message + std::string expected_monomer_atom_ids_string = ""; + for (const auto &mat : expected_monomer_atom_ids) { expected_monomer_atom_ids_string += mat + " "; } std::string atom_ids_string = ""; for (const auto &at2 : atom_ids) { atom_ids_string += std::to_string(at2) + " "; } error->all(FLERR, ("[MBX] Incorrect atom ID mapping in " + current_monomer_name + ". Expected " + - monomer_atom_ids_string + "but got " + atom_ids_string)); + expected_monomer_atom_ids_string + "but got " + atom_ids_string)); } if (mbx_atom_id_mapping.count(at)) // atom ID already defined in another monomer error->all(FLERR, @@ -226,6 +236,7 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) std::to_string(at))); } + // check that atom IDs are contiguous int minimum_index = *std::min_element(atom_ids.begin(), atom_ids.end()); int maximum_index = *std::max_element(atom_ids.begin(), atom_ids.end()); for (int i = minimum_index; i <= maximum_index; ++i) { @@ -292,6 +303,7 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { + // Constructor for fix mbx, called interally by pair mbx. // Expected arguments: // _FIX_MBX_INTERNAL all MBX num_mol_types mon_name atom_mapping ... json mbx.json // num_mol_types = number of monomer types in the system @@ -455,6 +467,8 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mbx_aspc_enabled = false; + // verify that this fix is not called directly + // fix mbx should only be called indirectly by pair mbx pair_mbx = nullptr; pair_mbx = (PairMBX *) force->pair_match("^mbx", 0); if (!pair_mbx) error->all(FLERR, "[MBX] Pair mbx is missing"); @@ -658,6 +672,7 @@ void FixMBX::init() /* ---------------------------------------------------------------------- */ +// Fill mol_type and mol_anchor arrays from atom data void FixMBX::mbx_fill_system_information_from_atom() { // mol_type, mol_anchor @@ -735,7 +750,7 @@ void FixMBX::mbx_fill_system_information_from_atom() break; } - isanchor = isanchor and atom->type[idx] == order_in_mol[mtype][j]; + isanchor = isanchor && atom->type[idx] == order_in_mol[mtype][j]; if (!isanchor) break; } @@ -813,7 +828,7 @@ void FixMBX::post_neighbor() delete mbx_impl->ptr_mbx_local; } - // create main instance of MBX object + // recreate main instance of MBX object mbx_impl->ptr_mbx = new bblock::System(); mbx_impl->ptr_mbx_local = new bblock::System(); @@ -995,8 +1010,7 @@ void FixMBX::mbx_get_dipoles_local() tagint *tag = atom->tag; // conversion factor for e*Anstrom --> Debye - - // const double qe_Debye = 1.0 / 0.2081943; + // const double qe_Debye = 1.0 / 0.2081943; // zero dipole array @@ -2221,4 +2235,6 @@ void FixMBX::add_monomer_atom_types(char *name, std::vector &n) n.push_back("X"); n.push_back("X"); } + else + error->one(FLERR, "Unsupported molecule type in MBX"); } From c1560ac771a47404bc59862c65ea5d29f3a84d84 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sun, 14 Dec 2025 23:45:30 -0800 Subject: [PATCH 080/113] Removed unused code --- src/MBX/fix_mbx.cpp | 112 ++++---------------------------------------- 1 file changed, 9 insertions(+), 103 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index ef8acd45a83..b3599f7831d 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -181,13 +181,12 @@ bool FixMBX::validateMBXFixParameters(int narg, char **arg) error->all(FLERR, ("[MBX] Invalid monomer name " + current_monomer_name)); } - if (current_monomer_atoms.size() != n_atoms) + if (expected_monomer_atom_ids.size() != n_atoms) error->all(FLERR, - ("[MBX] Wrong number of atoms: expected " + std::to_string(n_atoms) + ", got " + - std::to_string(current_monomer_atoms.size()))); - - if (current_monomer_name == "dp1") return check_external_dp1(n_atoms, ¤t_monomer[1]); + ("[MBX] Wrong number of atoms: expected " + std::to_string(expected_monomer_atom_ids.size()) + ", got " + + std::to_string(n_atoms))); + // validate that atom IDs are positive integers std::vector atom_ids; for (size_t i = 0; i < expected_monomer_atom_ids.size(); ++i) { int at = 0; @@ -319,7 +318,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // // validate input arguments bool validation_result = validateMBXFixParameters(narg - 3, &arg[3]); - // if (validation_result) { fprintf(stderr, "MBX fix input validation successful.\n"); } if (narg < 6) error->all(FLERR, "[MBX] Illegal fix mbx command"); @@ -327,13 +325,11 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) if (num_mol_types < 1) error->all(FLERR, "[MBX] Illegal fix mbx command"); - // num_mols = NULL; num_atoms_per_mol = NULL; mol_names = NULL; lower_atom_type_index_in_mol = NULL; higher_atom_type_index_in_mol = NULL; - // memory->create(num_mols, num_mol_types, "fixmbx:num_mols"); memory->create(num_atoms_per_mol, num_mol_types, "fixmbx:num_atoms_per_mol"); memory->create(mol_names, num_mol_types, _MAX_SIZE_MOL_NAME, "fixmbx:mol_names"); memory->create(lower_atom_type_index_in_mol, num_mol_types, @@ -422,49 +418,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) iarg++; } - // mol_offset = NULL; - // memory->create(mol_offset, num_mol_types + 1, "fixmbx:mol_offset"); - - // assign # of atoms per molecule based on molecule name - // -- use this as first pass whether molecule supported by MBX - - for (int i = 0; i < num_mol_types; ++i) - num_atoms_per_mol[i] = get_num_atoms_per_monomer(mol_names[i], is_ext); - - int err = 0; - for (int i = 0; i < num_mol_types; ++i) - if (num_atoms_per_mol[i] > _MAX_ATOMS_PER_MONOMER) err++; - - if (err) - error->all( - FLERR, - "[MBX] num_atoms_per_mol > _MAX_ATOMS_PER_MONOMER : did developer correctly add support " - "for monomer?"); - - // check that total number of atoms matches what is expected - - // int na = 0; - // for (int i = 0; i < num_mol_types; ++i) na += num_mols[i] * num_atoms_per_mol[i]; - - // mol_offset[0] = 0; - // mol_offset[1] = num_mols[0] * num_atoms_per_mol[0]; - // for (int i = 1; i < num_mol_types; ++i) mol_offset[i + 1] = mol_offset[i] + num_mols[i] * num_atoms_per_mol[i]; - - // num_molecules = 0; - // for (int i = 0; i < num_mol_types; ++i) num_molecules += num_mols[i]; - - // if (screen && comm->me == 0) { - // if (use_json) fprintf(screen, "\n[MBX] Using json_file= %s\n", json_file); - // fprintf(screen, "[MBX] # molecule types= %i\n", num_mol_types); - // fprintf(screen, "[MBX] # molecules= %i\n", num_molecules); - // for (int i = 0; i < num_mol_types; ++i) - // fprintf(screen, "[MBX] i= %i # of molecules= %i name= '%4s' offset= %i\n", i, num_mols[i], - // mol_names[i], mol_offset[i]); - // fprintf(screen, "\n"); - // } - - // if (na != atom->natoms) error->all(FLERR, "[MBX] Inconsistent # of atoms"); - mbx_aspc_enabled = false; // verify that this fix is not called directly @@ -478,7 +431,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mol_type = NULL; mol_anchor = NULL; mol_local = NULL; - // mol_order = NULL; grow_arrays(atom->nmax); @@ -588,10 +540,8 @@ FixMBX::~FixMBX() if (print_dipoles) memory->destroy(mbx_dip); - // memory->destroy(mol_offset); memory->destroy(num_atoms_per_mol); memory->destroy(mol_names); - // memory->destroy(num_mols); // unregister callbacks to this fix from Atom class @@ -675,13 +625,10 @@ void FixMBX::init() // Fill mol_type and mol_anchor arrays from atom data void FixMBX::mbx_fill_system_information_from_atom() { - // mol_type, mol_anchor const int nlocal = atom->nlocal; const int nghost = atom->nghost; const int nall = nlocal + nghost; - // printf("\n[MBX] (%i,%i) Inside mbx_fill_system_information_from_atom() natoms = %i \n", universe->iworld, me, - // atom->natoms); bigint natoms = atom->natoms; @@ -705,28 +652,6 @@ void FixMBX::mbx_fill_system_information_from_atom() } } - // Idea of this loop: fill an array that will say the position - // of each atom in the monomer - // PROBLEM CHRIS: no idea how to get when more than 1 rank is involved - - // bigint itag = 1; - // while( itag < natoms+1) { - // int indx = atom->map(itag); - // //if (indx < 0) continue; - // mol_order[indx] = 1; - // int mtype = mol_type[indx]; - // bool is_ext = strcmp("dp1", mol_names[mtype]) == 0; - // int na = get_num_atoms_per_monomer(mol_names[mtype], is_ext); - // for (int j = 1; j < na; j++) { - // mol_order[atom->map(itag+j)] = j+1; - // } - // itag += na; - // } - // - // // Tag must be na at this point: - // if (itag != natoms+1) error->all(FLERR, "[MBX] Inconsistent number of atoms in - // mbx_fill_system_information_from_atom()"); - // Reset anchors std::fill(mol_anchor, mol_anchor + nall, 0); @@ -1085,7 +1010,6 @@ int FixMBX::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, i int m = 0; for (int i = 0; i < n; ++i) { for (int j = 0; j < aspc_per_atom_size; ++j) buf[m++] = aspc_dip_hist[list[i]][j]; - // for (int j = 0; j < 9; ++j) buf[m++] = mbx_dip[list[i]][j]; } return m; @@ -1098,7 +1022,6 @@ void FixMBX::unpack_forward_comm(int n, int first, double *buf) int m = 0; for (int i = first; i < first + n; ++i) { for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[i][j] = buf[m++]; - // for (int j = 0; j < 9; ++j) mbx_dip[i][j] = buf[m++]; } } @@ -1111,7 +1034,6 @@ void FixMBX::grow_arrays(int nmax) memory->grow(mol_type, nmax, "fixmbx:mol_type"); memory->grow(mol_anchor, nmax, "fixmbx:mol_anchor"); memory->grow(mol_local, nmax, "fixmbx:mol_local"); - //memory->grow(mol_order, nmax, "fixmbx:mol_order"); if (mbx_aspc_enabled) memory->grow(aspc_dip_hist, nmax, aspc_per_atom_size, "fixmbx:mbx_dip_hist"); @@ -1147,10 +1069,6 @@ int FixMBX::pack_exchange(int i, double *buf) if (mbx_aspc_enabled) for (int j = 0; j < aspc_per_atom_size; ++j) buf[n++] = aspc_dip_hist[i][j]; - // don't need to exchange dipoles that will be written to dump file - // if (print_dipoles) - // for(int j = 0; j<9; ++j) buf[n++] = mbx_dip[i][j]; - return n; } @@ -1168,10 +1086,6 @@ int FixMBX::unpack_exchange(int nlocal, double *buf) if (mbx_aspc_enabled) for (int j = 0; j < aspc_per_atom_size; ++j) aspc_dip_hist[nlocal][j] = buf[n++]; - // don't need to exchange dipoles that will be written to dump file - // if (print_dipoles) - // for (int j=0; j<9; ++j) mbx_dip[nlocal][j] = buf[n++]; - return n; } @@ -1330,6 +1244,9 @@ void FixMBX::mbx_init() std::vector box; mbx_impl->ptr_mbx->SetPBC(box); + + // check for incompatible pair styles + // electrostatics should be handled entirely by MBX Pair *pairstyles_coullong = force->pair_match(".*coul/long.*", 0); Pair *pairstyles_coulcut = force->pair_match(".*coul/cut.*", 0); Pair *pairstyles_coulexclude = force->pair_match("coul/exclude", 0); @@ -1338,14 +1255,13 @@ void FixMBX::mbx_init() error->warning(FLERR, "[MBX] dp1 monomers present, but coul/exclude pair style not found. If using " "special_bonds, please include coul/exclude: "); - if (pairstyles_coulcut) { - error->warning(FLERR, + error->all(FLERR, "[MBX] Incompatible coul/cut pair style: coulombic interactions should be " "handled internally by MBX: "); } if (pairstyles_coullong) { - error->warning(FLERR, + error->all(FLERR, "[MBX] Incompatible coul/long pair style: coulombic interactions should be " "handled internally by MBX: "); } @@ -1857,7 +1773,6 @@ void FixMBX::mbx_update_xyz_local() void FixMBX::mbx_init_dipole_history_local() { - // mbxt_start(MBXT_LABELS::INIT_DIPOLE_LOCAL); if (aspc_num_hist == 0) return; @@ -1873,7 +1788,6 @@ void FixMBX::mbx_init_dipole_history_local() double **x = atom->x; if (mbx_num_atoms_local == 0) { - // mbxt_stop(MBXT_LABELS::INIT_DIPOLE_LOCAL); return; } @@ -1890,13 +1804,6 @@ void FixMBX::mbx_init_dipole_history_local() // following debug only works if all ranks contribute for (int h = 0; h < aspc_num_hist; ++h) { - // printf("setting history h= %i / %i mbx_num_atoms_local= %i nall= - // %i\n",h,aspc_num_hist,mbx_num_atoms_local,nall); - - // for(int i=0; i Date: Mon, 15 Dec 2025 01:34:41 -0800 Subject: [PATCH 081/113] Added comments to map xyz --- src/MBX/fix_mbx.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index b3599f7831d..46d416b57ea 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -450,18 +450,20 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mbx_num_ext_local = 0; // check that LAMMPS proc mapping matches PME solver - + // MPI ranks must be mapped in "xyz" order for PME if (comm->style != 0) error->all(FLERR, "[MBX] Fix mbx must be used with comm_style brick"); if (comm->layout != Comm::LAYOUT_UNIFORM) error->all(FLERR, "[MBX] Fix mbx must be used with comm layout of equal-sized bricks"); { + // compute expected proc coordinates for this MPI rank int proc_x = me % comm->procgrid[0]; int proc_y = (me % (comm->procgrid[0] * comm->procgrid[1])) / comm->procgrid[0]; int proc_z = me / (comm->procgrid[0] * comm->procgrid[1]); int e = 0; + // compare actual location to expected if ((proc_x != comm->myloc[0]) || (proc_y != comm->myloc[1]) || (proc_z != comm->myloc[2])) e = 1; int err = 0; From be440c15c112e6e44fa60bb37d40d7910f2271c3 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 15 Dec 2025 02:07:42 -0800 Subject: [PATCH 082/113] Added a link to the docs --- doc/src/pair_mbx.rst | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 2132502704d..d45b5d5da46 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -79,7 +79,7 @@ captured in the real-space. .. warning:: - MBX must currently be used with `processors` mapping style `xyz`. If you + MBX must currently be used with :doc:`processors ` mapping style `xyz`. If you do not, MBX will throw the error: .. code-block:: LAMMPS @@ -117,7 +117,7 @@ to specify the mapping of LAMMPS atom IDs to MBX monomers. The syntax is as foll * num_mon_types = number of monomer types in the system * mon_name = name of the monomer type (e.g. h2o, ch4, etc) -* atom mapping = list of LAMMPS atom types that correspond to the atoms in the monomer +* atom mapping = list of LAMMPS atom IDs that correspond to the atoms in the monomer * *json* arg = specifies the name of the MBX json configuration file, such as mbx.json * print/settings = optionally print MBX settings to logfile @@ -127,12 +127,12 @@ monomer types in the system. For each monomer type, the *mon_name* argument specifies the name of the monomer, such as `h2o` for water or `ch4` for methane. The *atom -mapping* argument specifies then the mapping of LAMMPS atom types to +mapping* argument specifies then the mapping of LAMMPS atom IDs to the atoms in the monomer, such as `1 2 2` for water (O=1, H=2). For hybrid simulations, the `dp1` (drude particle) monomer should be used to represent the non-MB-nrg molecules. `dp1` is a special monomer in MBX in that its *atom_mapping* can be a range of -LAMMPS atom types, such as `1*11` to represent atom types 1 through 11. +LAMMPS atom IDs, such as `1*11` to represent atom types 1 through 11. For a complete list of available monomers in MBX, please see the `MBX documentation `_. @@ -179,16 +179,16 @@ ensuring that the settings are being correctly applied. Restrictions """""""""""" -This pair_style is part of the MBX package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. +This pair_style is part of the MBX package. A pair style is only +enabled if LAMMPS was built with its corresponding package. +See the :doc:`Build package ` page for more info. All electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. See the warning above for more details. -MBX currently only supports `processors` mapping style `xyz`. +MBX currently only supports :doc:`processors ` mapping style `xyz`. MBX is primarily tested to work with `units real`. If you encounter issues with other unit styles, please contact the MBX developers. From fc522e7fb90ad444c301fd361ddc63db7ab12bea Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 15 Dec 2025 12:17:18 -0800 Subject: [PATCH 083/113] Delete cmake_recompile.sh --- cmake_recompile.sh | 11 ----------- 1 file changed, 11 deletions(-) delete mode 100644 cmake_recompile.sh diff --git a/cmake_recompile.sh b/cmake_recompile.sh deleted file mode 100644 index 869018a40dc..00000000000 --- a/cmake_recompile.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash - -rm -rf build -mkdir -p build -cd build || exit 1 - -# recompile LAMMPS without MPI -# cmake -C ../cmake/presets/basic.cmake -D PKG_MBX=yes -D PKG_EXTRA-PAIR=yes -D CMAKE_CXX_COMPILER=mpicxx -D CMAKE_C_COMPILER=mpicc ../cmake -cmake -C ../cmake/presets/basic.cmake -D PKG_MBX=yes ../cmake -make -j2 && make install -cd .. From d2f2fa9c57ff9aa000dad412f058d5967447dcc6 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 15 Dec 2025 14:35:48 -0800 Subject: [PATCH 084/113] Fix whitespace error --- src/MBX/fix_mbx.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 46d416b57ea..a9b21a969a8 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -2143,6 +2143,6 @@ void FixMBX::add_monomer_atom_types(char *name, std::vector &n) n.push_back("X"); n.push_back("X"); } - else + else error->one(FLERR, "Unsupported molecule type in MBX"); } From ce5ea10254b79029dbafbdceeeb47e7a0eb87edb Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Sat, 20 Dec 2025 01:51:21 +0100 Subject: [PATCH 085/113] BROWNIAN: Add Tp_ROTGEOM template parameter to fix brownian/sphere --- src/BROWNIAN/fix_brownian_sphere.cpp | 23 ++++++++++++----------- src/BROWNIAN/fix_brownian_sphere.h | 2 +- 2 files changed, 13 insertions(+), 12 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 79e3858f00b..e0420c3c6c0 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -14,7 +14,8 @@ /* ---------------------------------------------------------------------- Originally modified from CG-DNA/fix_nve_dotc_langevin.cpp. - Contributing author: Sam Cameron (University of Bristol) + Contributing authors: Sam Cameron (University of Bristol) + Arthur Straube (Zuse Institute Berlin) ------------------------------------------------------------------------- */ #include "fix_brownian_sphere.h" @@ -61,34 +62,34 @@ void FixBrownianSphere::initial_integrate(int /*vflag */) { if (domain->dimension == 2) { if (!noise_flag) { - initial_integrate_templated<0, 0, 1, 0>(); + initial_integrate_templated<0, 0, 0, 1, 0>(); } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 1, 1, 0>(); + initial_integrate_templated<0, 0, 1, 1, 0>(); } else { - initial_integrate_templated<1, 0, 1, 0>(); + initial_integrate_templated<0, 1, 0, 1, 0>(); } } else if (planar_rot_flag) { if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 1>(); + initial_integrate_templated<0, 0, 0, 0, 1>(); } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 1, 0, 1>(); + initial_integrate_templated<0, 0, 1, 0, 1>(); } else { - initial_integrate_templated<1, 0, 0, 1>(); + initial_integrate_templated<0, 1, 0, 0, 1>(); } } else { if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 0>(); + initial_integrate_templated<0, 0, 0, 0, 0>(); } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 1, 0, 0>(); + initial_integrate_templated<0, 0, 1, 0, 0>(); } else { - initial_integrate_templated<1, 0, 0, 0>(); + initial_integrate_templated<0, 1, 0, 0, 0>(); } } } /* ---------------------------------------------------------------------- */ -template +template void FixBrownianSphere::initial_integrate_templated() { double **x = atom->x; diff --git a/src/BROWNIAN/fix_brownian_sphere.h b/src/BROWNIAN/fix_brownian_sphere.h index 712285a4e3a..9263eaf9b56 100644 --- a/src/BROWNIAN/fix_brownian_sphere.h +++ b/src/BROWNIAN/fix_brownian_sphere.h @@ -32,7 +32,7 @@ class FixBrownianSphere : public FixBrownianBase { void initial_integrate(int) override; private: - template + template void initial_integrate_templated(); double g3, g4; }; From 3899a3bf6d3c5405aaba1295e7be2de583022160 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Sun, 21 Dec 2025 15:13:18 +0100 Subject: [PATCH 086/113] BROWNIAN: Add rotation_style keyword (projection|geometric) and default geometric --- src/BROWNIAN/fix_brownian_base.cpp | 12 +++++++++++- src/BROWNIAN/fix_brownian_base.h | 2 ++ 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp index 6b00ec29854..de37f8a8822 100644 --- a/src/BROWNIAN/fix_brownian_base.cpp +++ b/src/BROWNIAN/fix_brownian_base.cpp @@ -14,7 +14,8 @@ /* ---------------------------------------------------------------------- Originally modified from CG-DNA/fix_nve_dotc_langevin.cpp. - Contributing author: Sam Cameron (University of Bristol) + Contributing authors: Sam Cameron (University of Bristol), + Arthur Straube (Zuse Institute Berlin) ------------------------------------------------------------------------- */ #include "fix_brownian_base.h" @@ -46,6 +47,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : dipole_flag = 0; rot_temp_flag = 0; planar_rot_flag = 0; + rot_style = ROT_GEOMETRIC; g2 = 0.0; if (narg < 5) utils::missing_cmd_args(FLERR, "fix brownian", error); @@ -177,6 +179,14 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "The planar_rotation keyword is not allowed for 2D simulations"); iarg = iarg + 1; + } else if (strcmp(arg[iarg], "rotation_style") == 0) { + if (narg == iarg + 1) { error->all(FLERR, "Fix brownian rotation_style requires a value."); } + + if (strcmp(arg[iarg + 1], "projection") == 0) rot_style = ROT_PROJECTION; + else if (strcmp(arg[iarg + 1], "geometric") == 0) rot_style = ROT_GEOMETRIC; + else error->all(FLERR, "Fix brownian rotation_style must be projection or geometric."); + iarg = iarg + 2; + } else { error->all(FLERR, "Illegal fix brownian command."); } diff --git a/src/BROWNIAN/fix_brownian_base.h b/src/BROWNIAN/fix_brownian_base.h index 9fab2a54ce2..6dab95ec73f 100644 --- a/src/BROWNIAN/fix_brownian_base.h +++ b/src/BROWNIAN/fix_brownian_base.h @@ -25,6 +25,7 @@ class FixBrownianBase : public Fix { void init() override; int setmask() override; void reset_dt() override; + enum RotStyle { ROT_PROJECTION, ROT_GEOMETRIC }; protected: int seed; // RNG seed @@ -35,6 +36,7 @@ class FixBrownianBase : public Fix { int gamma_r_eigen_flag; // 0/1 if anisotropic rotational damping is unset/set int rot_temp_flag; // 0/1 if rotational temperature is unset/set int planar_rot_flag; // 0/1 if rotation is constrained to 2D (xy) plane + RotStyle rot_style; // set by rotation_style: projection or geometric double gamma_t, gamma_r; // translational and rotational (isotropic) damping params double *gamma_t_inv; // anisotropic damping parameter eigenvalues From fa90342357a5ac788c6eedb9abe9e504ca103e3f Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Sun, 21 Dec 2025 17:34:19 +0100 Subject: [PATCH 087/113] BROWNIAN: Dispatch rotational integrator in fix brownian/sphere (Tp_ROTGEOM) --- src/BROWNIAN/fix_brownian_sphere.cpp | 88 ++++++++++++++++++++++------ 1 file changed, 69 insertions(+), 19 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index e0420c3c6c0..9a3e8b2a077 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -60,30 +60,80 @@ void FixBrownianSphere::init() void FixBrownianSphere::initial_integrate(int /*vflag */) { - if (domain->dimension == 2) { - if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 1, 0>(); - } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 0, 1, 1, 0>(); - } else { - initial_integrate_templated<0, 1, 0, 1, 0>(); - } - } else if (planar_rot_flag) { - if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 0, 1>(); - } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 0, 1, 0, 1>(); + if (rot_style == ROT_GEOMETRIC) { + + if (domain->dimension == 2) { + + // 2D translation + 2D rotation: + // Fallback to projection integrator (Tp_ROTGEOM = 0) + if (!noise_flag) { + initial_integrate_templated<0, 0, 0, 1, 0>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<0, 0, 1, 1, 0>(); + } else { + initial_integrate_templated<0, 1, 0, 1, 0>(); + } + + } else if (planar_rot_flag) { + + // 3D translation + planar_rotation: + // Fallback to projection integrator (Tp_ROTGEOM = 0) + if (!noise_flag) { + initial_integrate_templated<0, 0, 0, 0, 1>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<0, 0, 1, 0, 1>(); + } else { + initial_integrate_templated<0, 1, 0, 0, 1>(); + } + } else { - initial_integrate_templated<0, 1, 0, 0, 1>(); + + // Full 3D: 3D translation + 3D rotation: + // Geometric integrator (Tp_ROTGEOM = 1) + if (!noise_flag) { + initial_integrate_templated<1, 0, 0, 0, 0>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<1, 0, 1, 0, 0>(); + } else { + initial_integrate_templated<1, 1, 0, 0, 0>(); + } } + } else { - if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 0, 0>(); - } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 0, 1, 0, 0>(); + + // Projection integrator (original behavior) + if (domain->dimension == 2) { + + if (!noise_flag) { + initial_integrate_templated<0, 0, 0, 1, 0>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<0, 0, 1, 1, 0>(); + } else { + initial_integrate_templated<0, 1, 0, 1, 0>(); + } + + } else if (planar_rot_flag) { + + if (!noise_flag) { + initial_integrate_templated<0, 0, 0, 0, 1>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<0, 0, 1, 0, 1>(); + } else { + initial_integrate_templated<0, 1, 0, 0, 1>(); + } + } else { - initial_integrate_templated<0, 1, 0, 0, 0>(); + + if (!noise_flag) { + initial_integrate_templated<0, 0, 0, 0, 0>(); + } else if (gaussian_noise_flag) { + initial_integrate_templated<0, 0, 1, 0, 0>(); + } else { + initial_integrate_templated<0, 1, 0, 0, 0>(); + } + } + } } From 48a55ff671e9418a0f83f74eca8492311823ea08 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Wed, 24 Dec 2025 13:02:30 +0100 Subject: [PATCH 088/113] BROWNIAN: Add 3D geometric rotational integrator to fix brownian/sphere --- src/BROWNIAN/fix_brownian_sphere.cpp | 138 ++++++++++++++++++++++++--- 1 file changed, 127 insertions(+), 11 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 9a3e8b2a077..7c200b0189b 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -27,6 +27,7 @@ #include "random_mars.h" #include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -233,24 +234,139 @@ void FixBrownianSphere::initial_integrate_templated() mulen = sqrt(mu[i][0] * mu[i][0] + mu[i][1] * mu[i][1] + mu[i][2] * mu[i][2]); + // assertion generates exception and stops in Debug mode, not seen in Release + assert(mulen > 0); + // unit vector at time t mux = mu[i][0] / mulen; muy = mu[i][1] / mulen; muz = mu[i][2] / mulen; - // un-normalised unit vector at time t + dt - mu[i][0] = mux + (wy * muz - wz * muy) * dt; - mu[i][1] = muy + (wz * mux - wx * muz) * dt; - mu[i][2] = muz + (wx * muy - wy * mux) * dt; + if (Tp_ROTGEOM) { + + // --- Rotational update: Geometric integrator for 3D angular motion ---- + // For Tp_2D and Tp_2Drot, we currently use two separate projection placeholders + + if (Tp_2D) { + + // 2D case: Projection integrator placeholder + + // un-normalised unit vector at time t + dt + mu[i][0] = mux + (wy * muz - wz * muy) * dt; + mu[i][1] = muy + (wz * mux - wx * muz) * dt; + mu[i][2] = muz + (wx * muy - wy * mux) * dt; + + // normalize unit vector + MathExtra::norm3(mu[i]); + + // multiply by original magnitude to obtain dipole of same length + mu[i][0] = mu[i][0] * mulen; + mu[i][1] = mu[i][1] * mulen; + mu[i][2] = mu[i][2] * mulen; + + } else if (Tp_2Drot) { + + // planar (2D) rotation case: Projection integrator placeholder + + // un-normalised unit vector at time t + dt + mu[i][0] = mux + (wy * muz - wz * muy) * dt; + mu[i][1] = muy + (wz * mux - wx * muz) * dt; + mu[i][2] = muz + (wx * muy - wy * mux) * dt; + + // normalize unit vector + MathExtra::norm3(mu[i]); + + // multiply by original magnitude to obtain dipole of same length + mu[i][0] = mu[i][0] * mulen; + mu[i][1] = mu[i][1] * mulen; + mu[i][2] = mu[i][2] * mulen; - // normalisation introduces the stochastic drift term due to changing from - // Stratonovich to Ito interpretation - MathExtra::norm3(mu[i]); + } else { + + // full 3D: Geometric integrator on S^2 [Hoefling & Straube, PRR 7, 043034 (2025)] + + // Let u = mu/|mu| be the unit orientation at time t. + // The effective angular velocity is omega = (wx, wy, wz) (noise + deterministic torque). + // Only the component perpendicular to u changes the direction: + // + // omega_perp = omega - dot(omega, u) u. + // + // The finite rotation increment in the paper can be identified as + // + // dOmega = omega_perp * dt, + // + // with rotation angle theta = |dOmega| = dt*|omega_perp| and axis n = dOmega/|dOmega|. + // Since n is perpendicular to u by construction, the Rodrigues formula simplifies to + // + // u_new = cos(theta) u - sin(theta) (u x n). + // + // Finally we renormalize (roundoff) and restore the original dipole magnitude |mu|. + + // dot product dot(omega, u), unit vector (u) at time t is given by (mux, muy, muz) + double dot_wu = wx*mux + wy*muy + wz*muz; + + // omega_perp is given by (wxp, wyp, wzp) + double wxp = wx - dot_wu * mux; + double wyp = wy - dot_wu * muy; + double wzp = wz - dot_wu * muz; + + // wperp = |omega_perp| and hence theta = dt * wperp = |dOmega| + double wperp = sqrt(wxp*wxp + wyp*wyp + wzp*wzp); + + // note: if omega_perp = 0, exact map leaves u unchanged (do nothing) + if (wperp > 0) { + + // rotation angle theta = |omega_perp| * dt = |dOmega| + double theta = dt * wperp; + + // axis n = omega_perp / |omega_perp| + double nx = wxp / wperp; + double ny = wyp / wperp; + double nz = wzp / wperp; + + double c = cos(theta); + double s = sin(theta); + + // cross-product u × n = (cx, cy, cz) + double cx = muy * nz - muz * ny; + double cy = muz * nx - mux * nz; + double cz = mux * ny - muy * nx; + + // by construction, n is perpendicular to u, dot(n, u) = 0 and + // u_new = cos(theta) u - sin(theta) (u × n) + mu[i][0] = c * mux - s * cx; + mu[i][1] = c * muy - s * cy; + mu[i][2] = c * muz - s * cz; + + // remove roundoff drift and restore original dipole magnitude + MathExtra::norm3(mu[i]); + mu[i][0] *= mulen; + mu[i][1] *= mulen; + mu[i][2] *= mulen; + } + + } + + } else { + + // --- Rotational update: Projection integrator (original) ---- + + // un-normalised unit vector at time t + dt + mu[i][0] = mux + (wy * muz - wz * muy) * dt; + mu[i][1] = muy + (wz * mux - wx * muz) * dt; + mu[i][2] = muz + (wx * muy - wy * mux) * dt; + + // normalisation introduces the stochastic drift term due to changing from + // Stratonovich to Ito interpretation + MathExtra::norm3(mu[i]); + + // multiply by original magnitude to obtain dipole of same length + mu[i][0] = mu[i][0] * mulen; + mu[i][1] = mu[i][1] * mulen; + mu[i][2] = mu[i][2] * mulen; + + } - // multiply by original magnitude to obtain dipole of same length - mu[i][0] = mu[i][0] * mulen; - mu[i][1] = mu[i][1] * mulen; - mu[i][2] = mu[i][2] * mulen; } } } From a7e8a9c303eb3d03f955eeca223c816a1b699913 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Wed, 24 Dec 2025 17:54:19 +0100 Subject: [PATCH 089/113] BROWNIAN: Refactor rotational update with MathExtra helpers --- src/BROWNIAN/fix_brownian_sphere.cpp | 143 ++++++++++++--------------- 1 file changed, 63 insertions(+), 80 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 7c200b0189b..27c5b1d88e6 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -232,15 +232,17 @@ void FixBrownianSphere::initial_integrate_templated() // store length of dipole as we need to convert it to a unit vector and // then back again - mulen = sqrt(mu[i][0] * mu[i][0] + mu[i][1] * mu[i][1] + mu[i][2] * mu[i][2]); + mulen = MathExtra::len3(mu[i]); // assertion generates exception and stops in Debug mode, not seen in Release assert(mulen > 0); - // unit vector at time t - mux = mu[i][0] / mulen; - muy = mu[i][1] / mulen; - muz = mu[i][2] / mulen; + // unit vector u = mu / |mu| at time t + double u[3]; + MathExtra::scale3(1.0 / mulen, mu[i], u); + + // effective angular velocity omega is denoted as w = (wx, wy, wz) (deterministic torque + noise) + double w[3] = {wx, wy, wz}; if (Tp_ROTGEOM) { @@ -251,98 +253,81 @@ void FixBrownianSphere::initial_integrate_templated() // 2D case: Projection integrator placeholder - // un-normalised unit vector at time t + dt - mu[i][0] = mux + (wy * muz - wz * muy) * dt; - mu[i][1] = muy + (wz * mux - wx * muz) * dt; - mu[i][2] = muz + (wx * muy - wy * mux) * dt; + // cross-product wxu = w × u + double wxu[3]; + MathExtra::cross3(w, u, wxu); - // normalize unit vector - MathExtra::norm3(mu[i]); + // un-normalized unit vector at time t + dt: u <- u + dt (w × u) + MathExtra::scaleadd3(dt, wxu, u, u); - // multiply by original magnitude to obtain dipole of same length - mu[i][0] = mu[i][0] * mulen; - mu[i][1] = mu[i][1] * mulen; - mu[i][2] = mu[i][2] * mulen; + // normalize to |u| = 1 and rescale to |mu| = mulen + MathExtra::snormalize3(mulen, u, mu[i]); } else if (Tp_2Drot) { // planar (2D) rotation case: Projection integrator placeholder - // un-normalised unit vector at time t + dt - mu[i][0] = mux + (wy * muz - wz * muy) * dt; - mu[i][1] = muy + (wz * mux - wx * muz) * dt; - mu[i][2] = muz + (wx * muy - wy * mux) * dt; + // cross-product wxu = w × u + double wxu[3]; + MathExtra::cross3(w, u, wxu); - // normalize unit vector - MathExtra::norm3(mu[i]); + // un-normalized unit vector at time t + dt: u <- u + dt (w × u) + MathExtra::scaleadd3(dt, wxu, u, u); - // multiply by original magnitude to obtain dipole of same length - mu[i][0] = mu[i][0] * mulen; - mu[i][1] = mu[i][1] * mulen; - mu[i][2] = mu[i][2] * mulen; + // normalize to |u| = 1 and rescale to |mu| = mulen + MathExtra::snormalize3(mulen, u, mu[i]); } else { - // full 3D: Geometric integrator on S^2 [Hoefling & Straube, PRR 7, 043034 (2025)] - - // Let u = mu/|mu| be the unit orientation at time t. - // The effective angular velocity is omega = (wx, wy, wz) (noise + deterministic torque). - // Only the component perpendicular to u changes the direction: - // - // omega_perp = omega - dot(omega, u) u. - // - // The finite rotation increment in the paper can be identified as - // - // dOmega = omega_perp * dt, + // ---------------------------------------------------------------------- + // 3D case, Rotational update: Geometric integrator for overdamped rotational Brownian motion + // Reference: F. Hoefling & A. V. Straube, Phys. Rev. Research 7, 043034 (2025); DOI: 10.1103/wzdn-29p4 // - // with rotation angle theta = |dOmega| = dt*|omega_perp| and axis n = dOmega/|dOmega|. - // Since n is perpendicular to u by construction, the Rodrigues formula simplifies to + // Paper -> code notation: + // u : unit orientation, u = mu / |mu| + // omega : effective angular velocity (noise + deterministic torque) -> w + // omega_perp : omega - dot(omega, u) u (tangent component) -> wperp + // dOmega : omega_perp * dt -> (dt*wperp) + // theta : |dOmega| = dt * |omega_perp| -> theta + // n : dOmega / |dOmega| = omega_perp / |omega_perp| -> n // - // u_new = cos(theta) u - sin(theta) (u x n). - // - // Finally we renormalize (roundoff) and restore the original dipole magnitude |mu|. + // Update (Rodrigues; simplified since dot(n, u) = 0 by construction): + // u_new = cos(theta) u - sin(theta) (u x n) + // Renormalize u_new to suppress roundoff drift, then restore |mu|. + // ---------------------------------------------------------------------- - // dot product dot(omega, u), unit vector (u) at time t is given by (mux, muy, muz) - double dot_wu = wx*mux + wy*muy + wz*muz; + // dot product dot(omega, u) = dot(w, u) + double dot_wu = MathExtra::dot3(w, u); - // omega_perp is given by (wxp, wyp, wzp) - double wxp = wx - dot_wu * mux; - double wyp = wy - dot_wu * muy; - double wzp = wz - dot_wu * muz; + // omega_perp = omega - dot(omega, u) u + double wperp[3]; + MathExtra::scaleadd3(-dot_wu, u, w, wperp); - // wperp = |omega_perp| and hence theta = dt * wperp = |dOmega| - double wperp = sqrt(wxp*wxp + wyp*wyp + wzp*wzp); + // wperplen = |omega_perp| = |wperp| + double wperplen = MathExtra::len3(wperp); // note: if omega_perp = 0, exact map leaves u unchanged (do nothing) - if (wperp > 0) { + if (wperplen > 0) { // rotation angle theta = |omega_perp| * dt = |dOmega| - double theta = dt * wperp; - - // axis n = omega_perp / |omega_perp| - double nx = wxp / wperp; - double ny = wyp / wperp; - double nz = wzp / wperp; + double theta = dt * wperplen; double c = cos(theta); double s = sin(theta); - // cross-product u × n = (cx, cy, cz) - double cx = muy * nz - muz * ny; - double cy = muz * nx - mux * nz; - double cz = mux * ny - muy * nx; + // axis n = omega_perp / |omega_perp| + double n[3]; + MathExtra::scale3(1.0 / wperplen, wperp, n); + + // cross-product u × n + double uxn[3]; + MathExtra::cross3(u, n, uxn); - // by construction, n is perpendicular to u, dot(n, u) = 0 and - // u_new = cos(theta) u - sin(theta) (u × n) - mu[i][0] = c * mux - s * cx; - mu[i][1] = c * muy - s * cy; - mu[i][2] = c * muz - s * cz; + // new rotated orientation u <- cos(theta) u - sin(theta) (u × n) + MathExtra::scaleadd3(c, u, -s, uxn, u); // remove roundoff drift and restore original dipole magnitude - MathExtra::norm3(mu[i]); - mu[i][0] *= mulen; - mu[i][1] *= mulen; - mu[i][2] *= mulen; + MathExtra::snormalize3(mulen, u, mu[i]); } } @@ -351,19 +336,17 @@ void FixBrownianSphere::initial_integrate_templated() // --- Rotational update: Projection integrator (original) ---- - // un-normalised unit vector at time t + dt - mu[i][0] = mux + (wy * muz - wz * muy) * dt; - mu[i][1] = muy + (wz * mux - wx * muz) * dt; - mu[i][2] = muz + (wx * muy - wy * mux) * dt; + // cross-product wxu = w × u + double wxu[3]; + MathExtra::cross3(w, u, wxu); - // normalisation introduces the stochastic drift term due to changing from - // Stratonovich to Ito interpretation - MathExtra::norm3(mu[i]); + // un-normalized unit vector at time t + dt: u <- u + dt (w × u) + MathExtra::scaleadd3(dt, wxu, u, u); - // multiply by original magnitude to obtain dipole of same length - mu[i][0] = mu[i][0] * mulen; - mu[i][1] = mu[i][1] * mulen; - mu[i][2] = mu[i][2] * mulen; + // normalize to |u| = 1 and rescale to |mu| = mulen + // original comment: "normalisation introduces the stochastic drift term due to changing from + // Stratonovich to Ito interpretation" -- the issue is clarified in the reference + MathExtra::snormalize3(mulen, u, mu[i]); } From 750a028d8d0074f25bc27ec374d56e0d5d79064e Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Thu, 1 Jan 2026 23:30:43 -0800 Subject: [PATCH 090/113] Updated MBX build tarball to production --- cmake/Modules/Packages/MBX.cmake | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 360565ed37a..c634f857a61 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -19,10 +19,8 @@ else() endif() -# TODO: change to production release tarball!! -set(MBX_URL "https://github.com/Miniland1333/MBX/releases/download/test_1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") - # TODO: update checksum for production release!! -set(MBX_SHA256 "4c634d626e750360d65f41a628d4f7d886186efd80def07d9b54c25cf287c65c" CACHE STRING "SHA256 checksum of MBX tarball") +set(MBX_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") +set(MBX_SHA256 "6aea6e7b797edfc06e81de856d6d63f03e1886ca02d25c937e81df825fe4bfb9" CACHE STRING "SHA256 checksum of MBX tarball") mark_as_advanced(MBX_URL) mark_as_advanced(MBX_SHA256) From 5b9893fe57cb9c36f1714db450745341803bcd48 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Thu, 8 Jan 2026 22:14:52 +0100 Subject: [PATCH 091/113] BROWNIAN: Add geometric integrator for 2D and planar rotation --- src/BROWNIAN/fix_brownian_sphere.cpp | 87 +++++++++++++--------------- 1 file changed, 41 insertions(+), 46 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 27c5b1d88e6..0ecec08abb2 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -63,34 +63,32 @@ void FixBrownianSphere::initial_integrate(int /*vflag */) { if (rot_style == ROT_GEOMETRIC) { + // Geometric integrator (Tp_ROTGEOM = 1) if (domain->dimension == 2) { - // 2D translation + 2D rotation: - // Fallback to projection integrator (Tp_ROTGEOM = 0) + // pure 2D (2D translation + 2D rotation) if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 1, 0>(); + initial_integrate_templated<1, 0, 0, 1, 0>(); } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 0, 1, 1, 0>(); + initial_integrate_templated<1, 0, 1, 1, 0>(); } else { - initial_integrate_templated<0, 1, 0, 1, 0>(); + initial_integrate_templated<1, 1, 0, 1, 0>(); } } else if (planar_rot_flag) { - // 3D translation + planar_rotation: - // Fallback to projection integrator (Tp_ROTGEOM = 0) + // planar rotation (3D translation + 2D rotation) if (!noise_flag) { - initial_integrate_templated<0, 0, 0, 0, 1>(); + initial_integrate_templated<1, 0, 0, 0, 1>(); } else if (gaussian_noise_flag) { - initial_integrate_templated<0, 0, 1, 0, 1>(); + initial_integrate_templated<1, 0, 1, 0, 1>(); } else { - initial_integrate_templated<0, 1, 0, 0, 1>(); + initial_integrate_templated<1, 1, 0, 0, 1>(); } } else { - // Full 3D: 3D translation + 3D rotation: - // Geometric integrator (Tp_ROTGEOM = 1) + // full 3D (3D translation + 3D rotation) if (!noise_flag) { initial_integrate_templated<1, 0, 0, 0, 0>(); } else if (gaussian_noise_flag) { @@ -102,7 +100,7 @@ void FixBrownianSphere::initial_integrate(int /*vflag */) } else { - // Projection integrator (original behavior) + // Projection integrator (Tp_ROTGEOM = 0) if (domain->dimension == 2) { if (!noise_flag) { @@ -239,50 +237,49 @@ void FixBrownianSphere::initial_integrate_templated() // unit vector u = mu / |mu| at time t double u[3]; - MathExtra::scale3(1.0 / mulen, mu[i], u); + MathExtra::scale3(1 / mulen, mu[i], u); // effective angular velocity omega is denoted as w = (wx, wy, wz) (deterministic torque + noise) double w[3] = {wx, wy, wz}; if (Tp_ROTGEOM) { - // --- Rotational update: Geometric integrator for 3D angular motion ---- - // For Tp_2D and Tp_2Drot, we currently use two separate projection placeholders - - if (Tp_2D) { + // --- Rotational update: Geometric integrator for overdamped rotational Brownian motion ---- + // Reference: F. Hoefling & A. V. Straube, Phys. Rev. Research 7, 043034 (2025); DOI: 10.1103/wzdn-29p4 - // 2D case: Projection integrator placeholder + if (Tp_2D || Tp_2Drot) { - // cross-product wxu = w × u - double wxu[3]; - MathExtra::cross3(w, u, wxu); + // --- Rotational update, 2D case (geometric integrator) ---- - // un-normalized unit vector at time t + dt: u <- u + dt (w × u) - MathExtra::scaleadd3(dt, wxu, u, u); - - // normalize to |u| = 1 and rescale to |mu| = mulen - MathExtra::snormalize3(mulen, u, mu[i]); - - } else if (Tp_2Drot) { + // ---------------------------------------------------------------------- + // Tp_2D (2D) and Tp_2Drot (planar rotation) constrain rotational dynamics to the x–y plane, + // i.e. a finite rotation about z by the angle theta = dt * wz. They differ only in translation. + // Geometric update corresponds to a 2D rotation in the x-y plane (about z) by + // the angle theta = dt * wz (wx, wy play no role and only wz matters). + // Thus: ux_new = cos(theta) ux - sin(theta) uy + // uy_new = sin(theta) ux + cos(theta) uy + // ---------------------------------------------------------------------- - // planar (2D) rotation case: Projection integrator placeholder + // enforce planar angular increment about z (rotation angle theta = dt * wz) + const double theta = dt * w[2]; - // cross-product wxu = w × u - double wxu[3]; - MathExtra::cross3(w, u, wxu); + const double c = cos(theta); + const double s = sin(theta); + const double ux = u[0]; + const double uy = u[1]; - // un-normalized unit vector at time t + dt: u <- u + dt (w × u) - MathExtra::scaleadd3(dt, wxu, u, u); + // planar rotation about z by theta = dt * wz + u[0] = c * ux - s * uy; + u[1] = s * ux + c * uy; // normalize to |u| = 1 and rescale to |mu| = mulen MathExtra::snormalize3(mulen, u, mu[i]); } else { + // --- Rotational update, 3D case (geometric integrator) ---- + // ---------------------------------------------------------------------- - // 3D case, Rotational update: Geometric integrator for overdamped rotational Brownian motion - // Reference: F. Hoefling & A. V. Straube, Phys. Rev. Research 7, 043034 (2025); DOI: 10.1103/wzdn-29p4 - // // Paper -> code notation: // u : unit orientation, u = mu / |mu| // omega : effective angular velocity (noise + deterministic torque) -> w @@ -309,20 +306,18 @@ void FixBrownianSphere::initial_integrate_templated() // note: if omega_perp = 0, exact map leaves u unchanged (do nothing) if (wperplen > 0) { - // rotation angle theta = |omega_perp| * dt = |dOmega| - double theta = dt * wperplen; - - double c = cos(theta); - double s = sin(theta); - // axis n = omega_perp / |omega_perp| double n[3]; - MathExtra::scale3(1.0 / wperplen, wperp, n); + MathExtra::scale3(1 / wperplen, wperp, n); // cross-product u × n double uxn[3]; MathExtra::cross3(u, n, uxn); + // rotation angle theta = |omega_perp| * dt = |dOmega| + double theta = dt * wperplen; + double c = cos(theta); + double s = sin(theta); // new rotated orientation u <- cos(theta) u - sin(theta) (u × n) MathExtra::scaleadd3(c, u, -s, uxn, u); @@ -334,7 +329,7 @@ void FixBrownianSphere::initial_integrate_templated() } else { - // --- Rotational update: Projection integrator (original) ---- + // --- Rotational update: Projection integrator ---- // cross-product wxu = w × u double wxu[3]; From 9b1cf7609e8a7c741f0805acaa558994525f1448 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Fri, 16 Jan 2026 07:28:10 +0100 Subject: [PATCH 092/113] doc: Update fix_brownian for rotation_style keyword --- doc/src/fix_brownian.rst | 64 +++++++++++++++++++++++++++++----------- 1 file changed, 47 insertions(+), 17 deletions(-) diff --git a/doc/src/fix_brownian.rst b/doc/src/fix_brownian.rst index cf3f7735508..fb9db4f74a8 100644 --- a/doc/src/fix_brownian.rst +++ b/doc/src/fix_brownian.rst @@ -23,7 +23,7 @@ Syntax * temp = temperature * seed = random number generator seed * one or more keyword/value pairs may be appended -* keyword = *rng* or *dipole* or *gamma_r_eigen* or *gamma_t_eigen* or *gamma_r* or *gamma_t* or *rotation_temp* or *planar_rotation* +* keyword = *rng* or *dipole* or *gamma_r_eigen* or *gamma_t_eigen* or *gamma_r* or *gamma_t* or *rotation_style* or *rotation_temp* or *planar_rotation* .. parsed-literal:: @@ -41,8 +41,10 @@ Syntax *gt1*, *gt2*, and *gt3* = diagonal entries of body frame translational friction tensor *gamma_t* values = *gt* for *brownian* and *brownian/sphere* *gt* = magnitude of the (isotropic) translational friction tensor + *rotation_style* values = *geometric* or *projection* for *brownian/sphere* + *rotation_temp* values = *T* for *brownian/sphere* and *brownian/asphere* - *T* = rotation temperature, which can be different then *temp* when out of equilibrium + *T* = rotation temperature, which can be different than *temp* when out of equilibrium *planar_rotation* values = none (constrains rotational diffusion to be in xy plane if in 3D) Examples @@ -53,7 +55,8 @@ Examples fix 1 all brownian 1.0 12908410 gamma_t 1.0 fix 1 all brownian 1.0 12908410 gamma_t 3.0 rng gaussian fix 1 all brownian/sphere 1.0 1294019 gamma_t 3.0 gamma_r 1.0 - fix 1 all brownian/sphere 1.0 19581092 gamma_t 1.0 gamma_r 0.3 rng none + fix 1 all brownian/sphere 1.0 19581092 gamma_t 1.0 gamma_r 0.3 rng none + fix 1 all brownian/sphere 1.0 19581092 gamma_t 1.0 gamma_r 0.3 rng gaussian rotation_style projection fix 1 all brownian/asphere 1.0 1294019 gamma_t_eigen 1.0 2.0 3.0 gamma_r_eigen 4.0 7.0 8.0 rng gaussian fix 1 all brownian/asphere 1.0 1294019 gamma_t_eigen 1.0 2.0 3.0 gamma_r_eigen 4.0 7.0 8.0 dipole 1.0 0.0 0.0 @@ -77,10 +80,11 @@ positions is in the lab-frame (i.e., :math:`\boldsymbol{\gamma}_t` is not diagonal, but only depends on orientation and so the noise is still additive). -The rotational motion for the spherical and ellipsoidal particles is not -as simple an expression, but is chosen to replicate the Boltzmann -distribution for the case of conservative torques (see :ref:`(Ilie) -` or :ref:`(Delong) `). +The overdamped rotational motion for the spherical and ellipsoidal particles +results from random rotations instead of translations, which are chosen in such +a way that the motion reproduces the equilibrium Boltzmann distribution for the +case of conservative torques (see :ref:`(Höfling) `, :ref:`(Ilie) +`, and :ref:`(Delong) `). For the style *brownian*, only the positions of the particles are updated. This is therefore suitable for point particle simulations. @@ -93,18 +97,34 @@ updated. This style therefore requires the hybrid atom style .. math:: - \boldsymbol{\mu}(t+dt) = \frac{\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}dt - }{|\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}|} + \boldsymbol{\mu}(t+dt) = \mathrm{R}(\boldsymbol{\omega} dt) \, \boldsymbol{\mu}(t) \,, + +where :math:`\mathrm{R}(\boldsymbol{\omega} dt)` is a rotation matrix with axis +:math:`\boldsymbol{n} = \boldsymbol{\omega} / |\boldsymbol{\omega}|` +and angle :math:`\theta = |\boldsymbol{\omega}| dt` (see :ref:`(Höfling) `). +For small angles, the action of the rotation matrix can be cast into a +tangential increment :math:`\boldsymbol{\omega} \times \boldsymbol{\mu}dt` and +subsequent projection to preserve the magnitude :math:`|\boldsymbol{\mu}(t)|` of +the dipole (see :ref:`(Ilie) `): + +.. math:: + + \boldsymbol{\mu}(t+dt) = |\boldsymbol{\mu}(t)| \, + \frac{\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}dt + }{|\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}dt|}\,. -which correctly reproduces a Boltzmann distribution of orientations and -rotational diffusion moments (see :ref:`(Ilie) `) when +For suitable time step :math:`dt`, both expressions were shown to correctly +reproduce the Boltzmann distribution of orientations and rotational diffusion +moments when .. math:: \boldsymbol{\omega} = \frac{\mathbf{T}}{\gamma_r} + \sqrt{\frac{2 k_B T_{rot}}{\gamma_r}\frac{d\mathbf{W}}{dt}}, -with :math:`d\mathbf{W}` being a random number with zero mean and variance :math:`dt` -and :math:`T_{rot}` is *rotation_temp*. +with :math:`d\mathbf{W}` being a random number with zero mean and variance +:math:`dt` and :math:`T_{rot}` is *rotation_temp*. The geometric integration +scheme, however, accepts time steps that can be an order of magnitude larger +(see :ref:`(Höfling) `). For the style *brownian/asphere*, the center of mass positions and the quaternions of ellipsoidal particles are updated. This fix style is @@ -160,7 +180,6 @@ a similar algorithm. --------- - If the *rng* keyword is used with the *uniform* value, then the noise is generated from a uniform distribution (see :ref:`(Dunweg) ` for why this works). This is the same method @@ -193,8 +212,14 @@ If the *dipole* keyword is used, then the dipole moments of the particles are updated as described above. Only compatible with *brownian/asphere* (as *brownian/sphere* updates dipoles automatically). +If the *rotation_style* keyword is used with the *geometric* value, then the +geometric, rotation-based integration scheme (:ref:`(Hoefling) `) +is used. If the keyword is used with the *projection* value, the linearized, +projection-based scheme (:ref:`(Ilie) `) is used. Only +compatible with *brownian/sphere*. + If the *rotation_temp* keyword is used, then the rotational diffusion -will be occur at this prescribed temperature instead of *temp*. Only +will occur at this prescribed temperature instead of *temp*. Only compatible with *brownian/sphere* and *brownian/asphere*. If the *planar_rotation* keyword is used, then rotation is constrained @@ -245,11 +270,16 @@ Related commands Default """"""" -The default for *rng* is *uniform*. The default for the rotational and -translational friction tensors are the identity tensor. +The default for *rng* is *uniform*. The default for *rotation_style* is *geometric*. +The default for the rotational and translational friction tensors are the identity +tensor. ---------- +.. _Hoefling1: + +**(Höfling)** Höfling and Straube, Physical Review Research, 7, 043034 (2025). + .. _Ilie1: **(Ilie)** Ilie, Briels, den Otter, Journal of Chemical Physics, 142, 114103 (2015). From 48e94c96bcf8a20eb920534bd387d3713a359fe8 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Fri, 16 Jan 2026 07:32:18 +0100 Subject: [PATCH 093/113] doc: Update BROWNIAN package authors --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1a66545054f..8e048244719 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -363,7 +363,7 @@ fix brownian/asphere ` as well as Dynamics time integration of point, spherical and aspherical particles and also support self-propelled particles. -**Authors:** Sam Cameron (University of Bristol), +**Authors:** Sam Cameron (University of Bristol), Arthur Straube (Zuse Institute Berlin), Stefan Paquay (while at Brandeis University) (initial version of fix propel/self) .. versionadded:: 14May2021 From 5fadc2fa76ae85b8ed8fd5aa71e89471523b46e5 Mon Sep 17 00:00:00 2001 From: Miniland1333 Date: Fri, 16 Jan 2026 11:56:26 -0800 Subject: [PATCH 094/113] Change versionadded to TBD --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 85b870ad12b..b898f8f766b 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1555,7 +1555,7 @@ For more information on MBX, see the `MBX library `_ by the Paesani group at the University of California, San Diego. Major contributors include: Marc Riera, Christopher Knight, Ethan Bull-Vulpe, and Henry Agnew. -.. versionadded:: 01October2025 +.. versionadded:: TBD **Supporting info:** From 1e9faa5eb25fb3d59205ff2bd7ad85a5920baceb Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Sun, 18 Jan 2026 03:02:49 +0000 Subject: [PATCH 095/113] Fix trailing whitespace; update docs and spelling exceptions --- doc/src/fix_brownian.rst | 17 +++++++++++------ doc/utils/sphinx-config/false_positives.txt | 2 ++ src/BROWNIAN/fix_brownian_sphere.cpp | 2 +- 3 files changed, 14 insertions(+), 7 deletions(-) diff --git a/doc/src/fix_brownian.rst b/doc/src/fix_brownian.rst index fb9db4f74a8..9f42c847d09 100644 --- a/doc/src/fix_brownian.rst +++ b/doc/src/fix_brownian.rst @@ -42,7 +42,8 @@ Syntax *gamma_t* values = *gt* for *brownian* and *brownian/sphere* *gt* = magnitude of the (isotropic) translational friction tensor *rotation_style* values = *geometric* or *projection* for *brownian/sphere* - + *geometric* = geometric, rotation-based integration scheme + *projection* = projection-based integration scheme *rotation_temp* values = *T* for *brownian/sphere* and *brownian/asphere* *T* = rotation temperature, which can be different than *temp* when out of equilibrium *planar_rotation* values = none (constrains rotational diffusion to be in xy plane if in 3D) @@ -83,7 +84,7 @@ only depends on orientation and so the noise is still additive). The overdamped rotational motion for the spherical and ellipsoidal particles results from random rotations instead of translations, which are chosen in such a way that the motion reproduces the equilibrium Boltzmann distribution for the -case of conservative torques (see :ref:`(Höfling) `, :ref:`(Ilie) +case of conservative torques (see :ref:`(Hoefling) `, :ref:`(Ilie) `, and :ref:`(Delong) `). For the style *brownian*, only the positions of the particles are @@ -101,7 +102,7 @@ updated. This style therefore requires the hybrid atom style where :math:`\mathrm{R}(\boldsymbol{\omega} dt)` is a rotation matrix with axis :math:`\boldsymbol{n} = \boldsymbol{\omega} / |\boldsymbol{\omega}|` -and angle :math:`\theta = |\boldsymbol{\omega}| dt` (see :ref:`(Höfling) `). +and angle :math:`\theta = |\boldsymbol{\omega}| dt` (see :ref:`(Hoefling) `). For small angles, the action of the rotation matrix can be cast into a tangential increment :math:`\boldsymbol{\omega} \times \boldsymbol{\mu}dt` and subsequent projection to preserve the magnitude :math:`|\boldsymbol{\mu}(t)|` of @@ -124,7 +125,7 @@ moments when with :math:`d\mathbf{W}` being a random number with zero mean and variance :math:`dt` and :math:`T_{rot}` is *rotation_temp*. The geometric integration scheme, however, accepts time steps that can be an order of magnitude larger -(see :ref:`(Höfling) `). +(see :ref:`(Hoefling) `). For the style *brownian/asphere*, the center of mass positions and the quaternions of ellipsoidal particles are updated. This fix style is @@ -212,6 +213,8 @@ If the *dipole* keyword is used, then the dipole moments of the particles are updated as described above. Only compatible with *brownian/asphere* (as *brownian/sphere* updates dipoles automatically). +.. versionadded:: TBD + If the *rotation_style* keyword is used with the *geometric* value, then the geometric, rotation-based integration scheme (:ref:`(Hoefling) `) is used. If the keyword is used with the *projection* value, the linearized, @@ -270,6 +273,8 @@ Related commands Default """"""" +.. versionchanged:: TBD + The default for *rng* is *uniform*. The default for *rotation_style* is *geometric*. The default for the rotational and translational friction tensors are the identity tensor. @@ -278,7 +283,7 @@ tensor. .. _Hoefling1: -**(Höfling)** Höfling and Straube, Physical Review Research, 7, 043034 (2025). +**(Hoefling)** :math:`\mathrm{H\ddot{o}fling}` and Straube, Physical Review Research, 7, 043034 (2025). .. _Ilie1: @@ -286,7 +291,7 @@ tensor. .. _Delong1: -**(Delong)** Delong, Usabiaga, Donev, Journal of Chemical Physics. 143, 144107 (2015) +**(Delong)** Delong, Usabiaga, Donev, Journal of Chemical Physics. 143, 144107 (2015). .. _Dunweg7: diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index d49c8210b7e..603880b6368 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2088,6 +2088,7 @@ Likhtman limegreen linalg Lindahl +linearized lineflag lineforce linesearch @@ -4451,6 +4452,7 @@ zstd Zstd zsu zu +Zuse zx zy Zybin diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 0ecec08abb2..3725bd8c076 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -310,7 +310,7 @@ void FixBrownianSphere::initial_integrate_templated() double n[3]; MathExtra::scale3(1 / wperplen, wperp, n); - // cross-product u × n + // cross-product u × n double uxn[3]; MathExtra::cross3(u, n, uxn); From 6db05db89b48fe8541a5bc771af92728413d07ad Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Thu, 22 Jan 2026 15:16:28 +0100 Subject: [PATCH 096/113] BROWNIAN: Adjust LAMMPS style and error messages --- src/BROWNIAN/fix_brownian_base.cpp | 8 ++++++-- src/BROWNIAN/fix_brownian_base.h | 3 ++- src/BROWNIAN/fix_brownian_sphere.cpp | 6 ++---- 3 files changed, 10 insertions(+), 7 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp index de37f8a8822..cdd509f5150 100644 --- a/src/BROWNIAN/fix_brownian_base.cpp +++ b/src/BROWNIAN/fix_brownian_base.cpp @@ -180,11 +180,15 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : iarg = iarg + 1; } else if (strcmp(arg[iarg], "rotation_style") == 0) { - if (narg == iarg + 1) { error->all(FLERR, "Fix brownian rotation_style requires a value."); } + + if (strcmp(style, "brownian/sphere") != 0) + error->all(FLERR, "Fix {} rotation_style is only supported for brownian/sphere", style); + + if (narg == iarg + 1) utils::missing_cmd_args(FLERR, "fix brownian rotation_style", error); if (strcmp(arg[iarg + 1], "projection") == 0) rot_style = ROT_PROJECTION; else if (strcmp(arg[iarg + 1], "geometric") == 0) rot_style = ROT_GEOMETRIC; - else error->all(FLERR, "Fix brownian rotation_style must be projection or geometric."); + else error->all(FLERR, iarg + 1, "Fix {} rotation_style must be 'projection' or 'geometric'", style); iarg = iarg + 2; } else { diff --git a/src/BROWNIAN/fix_brownian_base.h b/src/BROWNIAN/fix_brownian_base.h index 6dab95ec73f..82553a10f23 100644 --- a/src/BROWNIAN/fix_brownian_base.h +++ b/src/BROWNIAN/fix_brownian_base.h @@ -25,7 +25,7 @@ class FixBrownianBase : public Fix { void init() override; int setmask() override; void reset_dt() override; - enum RotStyle { ROT_PROJECTION, ROT_GEOMETRIC }; + protected: int seed; // RNG seed @@ -36,6 +36,7 @@ class FixBrownianBase : public Fix { int gamma_r_eigen_flag; // 0/1 if anisotropic rotational damping is unset/set int rot_temp_flag; // 0/1 if rotational temperature is unset/set int planar_rot_flag; // 0/1 if rotation is constrained to 2D (xy) plane + enum RotStyle { ROT_PROJECTION, ROT_GEOMETRIC }; RotStyle rot_style; // set by rotation_style: projection or geometric double gamma_t, gamma_r; // translational and rotational (isotropic) damping params diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 3725bd8c076..a53f23436de 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -27,7 +27,6 @@ #include "random_mars.h" #include -#include using namespace LAMMPS_NS; using namespace FixConst; @@ -231,9 +230,8 @@ void FixBrownianSphere::initial_integrate_templated() // then back again mulen = MathExtra::len3(mu[i]); - - // assertion generates exception and stops in Debug mode, not seen in Release - assert(mulen > 0); + if (!(mulen > 0)) + error->one(FLERR, "Fix brownian/sphere dipole moment must have positive length"); // unit vector u = mu / |mu| at time t double u[3]; From dfbf5353d412f881501796f41fbe698b8bbf79ce Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sat, 24 Jan 2026 23:07:13 -0800 Subject: [PATCH 097/113] Delete log.03Sep25.mof.g++.1 --- .../log.03Sep25.mof.g++.1 | 538 ------------------ 1 file changed, 538 deletions(-) delete mode 100644 examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 diff --git a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 b/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 deleted file mode 100644 index c80c6bfe991..00000000000 --- a/examples/PACKAGES/mbx/mof_ff_lammps+1_h2o_mbx/log.03Sep25.mof.g++.1 +++ /dev/null @@ -1,538 +0,0 @@ -LAMMPS (22 Jul 2025 - Development - 7ef5496685) - using 1 OpenMP thread(s) per MPI task -# Depositing TIP3P water into MOF with QeQ charges obtained with Ongari scheme - -processors * * * map xyz - -units real -atom_style full -boundary p p p - -read_data initial.data -Reading data file ... - triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) -WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 891 atoms - scanning bonds ... - 6 = max bonds/atom - scanning angles ... - 15 = max angles/atom - scanning dihedrals ... - 20 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - triclinic box = (0 0 0) to (39.006 33.780187 22.245001) with tilt (-19.503 0 0) -WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 1058 bonds - reading angles ... - 1937 angles - reading dihedrals ... - 3072 dihedrals - reading impropers ... - 480 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 6 = max # of 1-2 neighbors - 13 = max # of 1-3 neighbors - 25 = max # of 1-4 neighbors - 24 = max # of special neighbors - special bonds CPU = 0.002 seconds - read_data CPU = 0.025 seconds - -group mof type 1 2 3 4 5 6 7 8 9 10 11 -888 atoms in group mof -group h2o type 12 13 -3 atoms in group h2o -#molecule h2o H2Otip4p.txt -## Bonded styles ## -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -improper_style cvff - -## MOF ## -bond_coeff 1 215.077009 1.79813919 # Cr1 oc -bond_coeff 2 171.3605365 1.91925239 # Cr1 o -bond_coeff 3 30.0025985 1.70066041 # Cr2 oc -bond_coeff 4 113.3849035 1.80031867 # Cr2 o -bond_coeff 5 79.013065 2.25449382 # Cr2 Cl -bond_coeff 6 345.9 1.49100000 # c ca -bond_coeff 7 637.5 1.21800000 # c o -bond_coeff 8 461.1 1.39800000 # ca ca -bond_coeff 9 345.8 1.08600000 # ca ha -bond_coeff 10 450.2 1.40600000 # ca cp -bond_coeff 11 351.4 1.48500000 # cp cp -bond_coeff 12 321.0 1.51600000 # c3 ca -bond_coeff 13 330.6 1.09700000 # c3 hc -angle_coeff 1 57.4090405 129.511222 # Cr1-oc-Cr1 -angle_coeff 2 54.896879 115.919290 # Cr1-oc-Cr2 -angle_coeff 3 10.4928115 115.127987 # Cr1-o-c -angle_coeff 4 22.587082 94.926514 # oc-Cr1-o -angle_coeff 5 10.1522065 157.100593 # o-Cr1-o -angle_coeff 6 8.591407 133.558820 # Cr2-o-c -angle_coeff 7 27.362034 88.698347 # oc-Cr2-o -angle_coeff 8 16.499101 183.006723 # oc-Cr2-Cl -angle_coeff 9 15.7281545 182.046844 # o-Cr2-o -angle_coeff 10 18.6572345 96.972033 # o-Cr2-Cl -angle_coeff 11 64.3 120.300000 # c-ca-ca -angle_coeff 12 68.7 122.600000 # ca-c-o -angle_coeff 13 66.6 120.000000 # ca-ca-ca -angle_coeff 14 48.2 119.900000 # ca-ca-ha -angle_coeff 15 66.3 120.700000 # ca-ca-cp -angle_coeff 16 66.7 118.400000 # ca-cp-ca -angle_coeff 17 64.0 121.100000 # ca-cp-cp -angle_coeff 18 48.0 119.900000 # cp-ca-ha -angle_coeff 19 72.4 90.0000000 # cp-cp-cp -angle_coeff 20 63.5 120.800000 # c3-ca-ca -angle_coeff 21 63.6 112.200000 # ca-c3-ca -angle_coeff 22 46.8 110.500000 # ca-c3-hc -angle_coeff 23 77.9 130.200000 # o-c-o -dihedral_coeff 1 5.0040 -1 2 # Cr1-o-c-ca -dihedral_coeff 2 3.2376 1 2 # Cr1-o-c-o -dihedral_coeff 3 0.6374 1 2 # oc-Cr1-o-c -dihedral_coeff 4 4.6518 -1 2 # Cr2-o-c-ca -dihedral_coeff 5 2.6899 1 2 # Cr2-o-c-o -dihedral_coeff 6 2.1991 1 2 # oc-Cr2-o-c -dihedral_coeff 7 2.1450 -1 2 # Cl-Cr2-o-c -dihedral_coeff 8 0.0000 -1 2 # Cr1-oc-Cr1-o -dihedral_coeff 9 0.0000 -1 2 # Cr1-oc-Cr2-o -dihedral_coeff 10 0.0000 1 2 # Cr1-oc-Cr2-Cl -dihedral_coeff 11 0.0000 -1 2 # o-Cr1-o-c -dihedral_coeff 12 0.0000 -1 2 # o-Cr1-oc-Cr2 -dihedral_coeff 13 0.0000 -1 2 # o-Cr2-o-c -dihedral_coeff 14 3.6250 -1 2 # c-ca-ca-ca -dihedral_coeff 15 3.6250 -1 2 # c-ca-ca-ha -dihedral_coeff 16 3.6250 -1 2 # ca-ca-ca-cp -dihedral_coeff 17 3.6250 -1 2 # ca-ca-ca-ha -dihedral_coeff 18 3.6250 -1 2 # ca-ca-ca-ca -dihedral_coeff 19 3.6250 -1 2 # ca-ca-cp-ca -dihedral_coeff 20 3.6250 -1 2 # ca-ca-cp-cp -dihedral_coeff 21 1.0000 -1 2 # ca-cp-cp-cp -dihedral_coeff 22 1.0000 -1 2 # ca-cp-cp-ca -dihedral_coeff 23 1.0000 -1 2 # cp-cp-cp-cp -dihedral_coeff 24 3.6250 -1 2 # ha-ca-cp-cp -dihedral_coeff 25 3.6250 -1 2 # c3-ca-ca-cp -dihedral_coeff 26 3.6250 -1 2 # c3-ca-ca-ca -dihedral_coeff 27 0.0000 1 2 # ca-c3-ca-ca -dihedral_coeff 28 0.0000 1 2 # hc-c3-ca-ca -dihedral_coeff 29 3.6250 -1 2 # c3-ca-ca-c3 -dihedral_coeff 30 3.6250 -1 2 # cp-ca-ca-ha -dihedral_coeff 31 3.6250 -1 2 # ha-ca-ca-ha -dihedral_coeff 32 3.6250 -1 2 # ha-ca-cp-ca -dihedral_coeff 33 3.6250 -1 2 # c3-ca-ca-ha -dihedral_coeff 34 1.0000 -1 2 # o-c-ca-ca -improper_coeff 1 1.1000 -1 2 # c-ca-o-o -improper_coeff 2 1.1000 -1 2 # ca-c-ca-ca -improper_coeff 3 1.1000 -1 2 # ca-ca-ca-ha -improper_coeff 4 1.1000 -1 2 # ca-ca-cp-ha -improper_coeff 5 1.1000 -1 2 # cp-ca-ca-cp -improper_coeff 6 1.1000 -1 2 # cp-ca-cp-cp -improper_coeff 7 1.1000 -1 2 # ca-c3-ca-ca - -## H2O ## -#set type 3 charge -1.1128 -#set type 4 charge 0.5564 -bond_coeff 14 0.0 0.0 -angle_coeff 24 0.0 0.0 - -## LJ ## -#pair_style lj/cut/coul/long 20.0 -pair_style hybrid/overlay mbx 9.0 lj/cut 9.0 coul/exclude 9.0 buck 9.0 # -pair_modify tail yes - - -## MOF pair coefficients ## -pair_coeff 3 3 lj/cut 0.086000 3.399670 -pair_coeff 3 4 lj/cut 0.086000 3.399670 -pair_coeff 3 5 lj/cut 0.086000 3.399670 -pair_coeff 3 6 lj/cut 0.096997 3.399670 -pair_coeff 3 11 lj/cut 0.035917 2.999656 -pair_coeff 3 10 lj/cut 0.036745 3.024601 -pair_coeff 3 7 lj/cut 0.134387 3.179618 -pair_coeff 3 8 lj/cut 0.134387 3.179618 -pair_coeff 3 9 lj/cut 0.139721 3.458023 -pair_coeff 4 4 lj/cut 0.086000 3.399670 -pair_coeff 4 5 lj/cut 0.086000 3.399670 -pair_coeff 4 6 lj/cut 0.096997 3.399670 -pair_coeff 4 11 lj/cut 0.035917 2.999656 -pair_coeff 4 10 lj/cut 0.036745 3.024601 -pair_coeff 4 7 lj/cut 0.134387 3.179618 -pair_coeff 4 8 lj/cut 0.134387 3.179618 -pair_coeff 4 9 lj/cut 0.139721 3.458023 -pair_coeff 5 5 lj/cut 0.086000 3.399670 -pair_coeff 5 6 lj/cut 0.096997 3.399670 -pair_coeff 5 11 lj/cut 0.035917 2.999656 -pair_coeff 5 10 lj/cut 0.036745 3.024601 -pair_coeff 5 7 lj/cut 0.134387 3.179618 -pair_coeff 5 8 lj/cut 0.134387 3.179618 -pair_coeff 5 9 lj/cut 0.139721 3.458023 -pair_coeff 6 6 lj/cut 0.109400 3.399670 -pair_coeff 6 11 lj/cut 0.040509 2.999656 -pair_coeff 6 10 lj/cut 0.041444 3.024601 -pair_coeff 6 7 lj/cut 0.151572 3.179618 -pair_coeff 6 8 lj/cut 0.151572 3.179618 -pair_coeff 6 9 lj/cut 0.157587 3.458023 -pair_coeff 11 11 lj/cut 0.015000 2.599642 -pair_coeff 10 11 lj/cut 0.015346 2.624588 -pair_coeff 10 10 lj/cut 0.015700 2.649533 -pair_coeff 7 11 lj/cut 0.056125 2.779604 -pair_coeff 7 10 lj/cut 0.057420 2.804549 -pair_coeff 7 7 lj/cut 0.210000 2.959566 -pair_coeff 7 8 lj/cut 0.210000 2.959566 -pair_coeff 7 9 lj/cut 0.218335 3.237971 -pair_coeff 8 11 lj/cut 0.056125 2.779604 -pair_coeff 8 10 lj/cut 0.057420 2.804549 -pair_coeff 8 8 lj/cut 0.210000 2.959566 -pair_coeff 8 9 lj/cut 0.218335 3.237971 -pair_coeff 9 11 lj/cut 0.058352 3.058010 -pair_coeff 9 10 lj/cut 0.059698 3.082955 -pair_coeff 9 9 lj/cut 0.227000 3.516377 -pair_coeff 1 3 lj/cut 0.035917 3.046428 -pair_coeff 1 4 lj/cut 0.035917 3.046428 -pair_coeff 1 5 lj/cut 0.035917 3.046428 -pair_coeff 1 6 lj/cut 0.040509 3.046428 -pair_coeff 1 11 lj/cut 0.015000 2.646415 -pair_coeff 1 10 lj/cut 0.015346 2.671360 -pair_coeff 1 7 lj/cut 0.056125 2.826376 -pair_coeff 1 8 lj/cut 0.056125 2.826376 -pair_coeff 1 9 lj/cut 0.058352 3.104782 -pair_coeff 1 1 lj/cut 0.015000 2.693187 -pair_coeff 1 2 lj/cut 0.015000 2.693187 -pair_coeff 2 3 lj/cut 0.035917 3.046428 -pair_coeff 2 4 lj/cut 0.035917 3.046428 -pair_coeff 2 5 lj/cut 0.035917 3.046428 -pair_coeff 2 6 lj/cut 0.040509 3.046428 -pair_coeff 2 11 lj/cut 0.015000 2.646415 -pair_coeff 2 10 lj/cut 0.015346 2.671360 -pair_coeff 2 7 lj/cut 0.056125 2.826376 -pair_coeff 2 8 lj/cut 0.056125 2.826376 -pair_coeff 2 9 lj/cut 0.058352 3.104782 -pair_coeff 2 2 lj/cut 0.015000 2.693187 - - -## TIP4P H2O ## -#pair_coeff 12 12 lj/cut/tip4p/long 0.1852 3.1589 -#pair_coeff 12 13 lj/cut/tip4p/long 0.0 0.0 -#pair_coeff 13 13 lj/cut/tip4p/long 0.0 0.0 - -## Mixed ## -pair_coeff 1 12 buck 168233.0 0.22 1470.0 -pair_coeff 1 13 lj/cut 0.000000 0.000000 -pair_coeff 2 12 lj/cut 0.052705 2.926043 -pair_coeff 2 13 lj/cut 0.000000 0.000000 -pair_coeff 3 12 lj/cut 0.126199 3.279285 -pair_coeff 3 13 lj/cut 0.000000 0.000000 -pair_coeff 4 12 lj/cut 0.126199 3.279285 -pair_coeff 4 13 lj/cut 0.000000 0.000000 -pair_coeff 5 12 lj/cut 0.126199 3.279285 -pair_coeff 5 13 lj/cut 0.000000 0.000000 -pair_coeff 6 12 lj/cut 0.142337 3.279285 -pair_coeff 6 13 lj/cut 0.000000 0.000000 -pair_coeff 7 12 lj/cut 0.197205 3.059233 -pair_coeff 7 13 buck 11292.0 0.296 597.0 -pair_coeff 8 12 lj/cut 0.197205 3.059233 -pair_coeff 8 13 lj/cut 0.000000 0.000000 -pair_coeff 9 12 lj/cut 0.205032 3.337639 -pair_coeff 9 13 lj/cut 0.000000 0.000000 -pair_coeff 10 12 lj/cut 0.053921 2.904216 -pair_coeff 10 13 lj/cut 0.000000 0.000000 -pair_coeff 11 12 lj/cut 0.052705 2.879271 -pair_coeff 11 13 lj/cut 0.000000 0.000000 - -#MBX-water -pair_coeff * * mbx - -#coul exclude -pair_coeff 1*11 1*11 coul/exclude - -## Non-bonded k-space ## -#kspace_style ewald 0.000001 -#kspace_style pppm/tip4p 1.0e-5 -#special_bonds amber - - -neighbor 2.0 bin -neigh_modify every 1 delay 1 check yes - -timestep 0.2 -compute mbx all pair mbx -variable e1bpip equal c_mbx[1] -variable e2bpip equal c_mbx[2] -variable e3bpip equal c_mbx[3] -variable e4bpip equal c_mbx[4] -variable edisp equal c_mbx[5] -variable ebuck equal c_mbx[6] -variable eele equal c_mbx[7] -variable etot equal c_mbx[8] -variable eperm equal c_mbx[9] -variable eind equal c_mbx[10] - -#thermo_style custom step time temp cella cellb cellc vol pe ke etotal -thermo_style custom step time temp evdwl ecoul epair ebond eangle edihed eimp emol elong etail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot pe etotal -thermo 1 -thermo_modify flush yes - -#fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o -fix mynvt all nvt temp 298.15 298.15 $(100.0*dt) -fix mynvt all nvt temp 298.15 298.15 20 -fix 1 all mbx 2 dp1 1 11 1 1 h2o 12 13 3 12 13 13 json mbx.json -#fix 3 all npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 4 mof npt temp 298.15 298.15 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt) -#fix 5 water gcmc 100 100 0 0 54341 298.15 -5.0 0.1 mol h2o tfac_insert 5.0/3.0 group water shake wshake - -#fix nve all nve -#fix nvt all nvt temp 300.0 300.0 1.0 -#fix 3 all npt temp 298.15 298.15 $(10.0*dt) iso 1.0 1.0 $(100.0*dt) - -velocity all create 298.15 428879 rot yes dist gaussian -#velocity all zero linear -#velocity all zero angular - -dump 1 all custom 10 dump.lammpstrj id type x y z fx fy fz vx vy vz -dump_modify 1 sort id - -restart 5 restart.inter.1 restart.inter.2 - -run 100 upto - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix mbx command: - -@article{10.1063/5.0156036, - author = {Riera, Marc and Knight, Christopher and Bull-Vulpe, Ethan F. and Zhu, Xuanyu and Agnew, Henry and Smith, Daniel G. A. and Simmonett, Andrew C. and Paesani, Francesco}, - title = "{MBX: A many-body energy and force calculator for data-driven many-body simulations}", - journal = {The Journal of Chemical Physics}, - volume = {159}, - number = {5}, - pages = {054802}, - year = {2023}, - doi = {10.1063/5.0156036}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 1 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 11 7 5 - 4 neighbor lists, perpetual/occasional/extra = 4 0 0 - (1) pair mbx, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/tri - bin: standard - (2) pair lj/cut, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) pair coul/exclude, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) pair buck, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -WARNING: Inconsistent image flags -For more information see https://docs.lammps.org/err0027 (src/domain.cpp:1052) -Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes - Step Time Temp E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail v_e1bpip v_e2bpip v_e3bpip v_e4bpip v_edisp v_ebuck v_eele v_etot PotEng TotEng - 0 0 298.15 -8176.5335 11692.335 3515.8017 333.85691 4108.0644 1369.7935 5.4245589 5817.1394 0 -23.891377 0.45689944 0 0 0 -2.3771962e-06 0 -7923.955 -1.1954777 9332.9411 10123.909 - 1 0.2 298.02821 -8176.4176 11692.427 3516.0089 333.6563 4108.171 1369.9997 5.4284001 5817.2554 0 -23.891377 0.47083048 0 0 0 -2.3321913e-06 0 -7923.993 -1.1939972 9333.2643 10123.91 - 2 0.4 297.6882 -8176.4177 11692.557 3516.1397 334.75222 4107.5951 1370.2305 5.4515857 5818.0294 0 -23.891377 0.47916766 0 0 0 -2.280486e-06 0 -7924.0977 -1.1919493 9334.1692 10123.912 - 3 0.6 297.15736 -8176.526 11692.725 3516.1993 337.07175 4106.3355 1370.4862 5.4941617 5819.3876 0 -23.891377 0.48297311 0 0 0 -2.2224302e-06 0 -7924.2667 -1.1893529 9335.5869 10123.922 - 4 0.8 296.48947 -8176.741 11692.927 3516.1858 340.47087 4104.3899 1370.7671 5.556231 5821.1842 0 -23.891377 0.48375375 0 0 0 -2.1583995e-06 0 -7924.4962 -1.1862088 9337.37 10123.933 - 5 1 295.76174 -8177.0515 11693.158 3516.1062 344.74255 4101.7548 1371.0745 5.6379497 5823.2098 0 -23.891377 0.48332938 0 0 0 -2.0887925e-06 0 -7924.7819 -1.1825651 9339.316 10123.948 - 6 1.2 295.07036 -8177.4469 11693.414 3515.9666 349.62842 4098.4257 1371.41 5.7395228 5825.2036 0 -23.891377 0.48367237 0 0 0 -2.0140265e-06 0 -7925.1189 -1.178426 9341.1702 10123.969 - 7 1.4 294.52509 -8177.9244 11693.689 3515.7647 354.83332 4094.3975 1371.7756 5.8611975 5826.8676 0 -23.891377 0.48672978 0 0 0 -1.9345316e-06 0 -7925.5013 -1.1738191 9342.6323 10123.984 - 8 1.6 294.24292 -8178.4583 11693.979 3515.5207 360.04204 4089.6649 1372.1738 6.0032559 5827.884 0 -23.891377 0.49423877 0 0 0 -1.8507431e-06 0 -7925.9232 -1.1687669 9343.4047 10124.008 - 9 1.8 294.34132 -8179.0432 11694.278 3515.2346 364.93727 4084.2226 1372.6075 6.1660071 5827.9334 0 -23.891377 0.5075514 0 0 0 -1.763093e-06 0 -7926.3783 -1.1632904 9343.168 10124.032 - 10 2 294.93126 -8179.6664 11694.58 3514.9136 369.21798 4078.0657 1373.0799 6.3497779 5826.7134 0 -23.891377 0.52748295 0 0 0 -1.6720022e-06 0 -7926.86 -1.1574094 9341.6269 10124.056 - 11 2.2 296.11047 -8180.3124 11694.88 3514.5679 372.61712 4071.1905 1373.5944 6.5549028 5823.9569 0 -23.891377 0.55419718 0 0 0 -1.5778741e-06 0 -7927.3622 -1.1511414 9338.5248 10124.083 - 12 2.4 297.95735 -8180.9724 11695.174 3514.2013 374.91776 4063.5946 1374.1548 6.7817146 5819.4488 0 -23.891377 0.58714035 0 0 0 -1.4810919e-06 0 -7927.8785 -1.1445029 9333.6502 10124.107 - 13 2.6 300.52562 -8181.6399 11695.456 3513.8161 375.96689 4055.2775 1374.7647 7.0305342 5813.0397 0 -23.891377 0.62503248 0 0 0 -1.3820177e-06 0 -7928.4033 -1.1375093 9326.8558 10124.127 - 14 2.8 303.84026 -8182.3113 11695.723 3513.4119 375.68603 4046.2412 1375.4281 7.3016609 5804.6569 0 -23.891377 0.66592079 0 0 0 -1.2809982e-06 0 -7928.9312 -1.1301761 9318.0688 10124.133 - 15 3 307.89473 -8182.9673 11695.972 3513.0049 374.07811 4036.4902 1376.1487 7.5953628 5794.3123 0 -23.891377 0.70729539 0 0 0 -1.1783729e-06 0 -7929.4575 -1.1225196 9307.3172 10124.138 - 16 3.2 312.64965 -8183.6105 11696.201 3512.5901 371.23031 4026.0326 1376.9302 7.9118685 5782.105 0 -23.891377 0.74626222 0 0 0 -1.0744873e-06 0 -7929.9781 -1.1145582 9294.6951 10124.13 - 17 3.4 318.03324 -8184.2357 11696.407 3512.1711 367.31255 4014.8805 1377.7762 8.2513588 5768.2206 0 -23.891377 0.77976312 0 0 0 -9.6970949e-07 0 -7930.4895 -1.1063132 9280.3916 10124.109 - 18 3.6 323.94329 -8184.8411 11696.59 3511.7487 362.57176 4003.0498 1378.6899 8.6139595 5752.9254 0 -23.891377 0.80482756 0 0 0 -8.6444861e-07 0 -7930.9891 -1.0978097 9264.6741 10124.07 - 19 3.8 330.2507 -8185.4257 11696.75 3511.324 357.32209 3990.5608 1379.6744 8.9997351 5736.557 0 -23.891377 0.81883614 0 0 0 -7.5917319e-07 0 -7931.4746 -1.0890768 9247.8811 10124.01 - 20 4 336.80437 -8185.9827 11696.887 3510.9041 351.93157 3977.4386 1380.7322 9.408683 5719.511 0 -23.891377 0.81977242 0 0 0 -6.5442883e-07 0 -7931.9446 -1.0801479 9230.4151 10123.93 - 21 4.2 343.43736 -8186.5148 11697.002 3510.4875 346.80584 3963.7124 1381.8655 9.8407288 5702.2244 0 -23.891377 0.80643785 0 0 0 -5.5085198e-07 0 -7932.3982 -1.0710601 9212.712 10123.824 - 22 4.4 349.97375 -8187.0194 11697.098 3510.0782 342.3697 3949.4162 1383.076 10.295722 5685.1576 0 -23.891377 0.77860541 0 0 0 -4.4917898e-07 0 -7932.8347 -1.0618539 9195.2358 10123.689 - 23 4.6 356.23623 -8187.4955 11697.175 3509.6793 339.04735 3934.5884 1384.3648 10.773433 5668.7739 0 -23.891377 0.7370918 0 0 0 -3.5024792e-07 0 -7933.2539 -1.052572 9178.4532 10123.52 - 24 4.8 362.05375 -8187.9418 11697.236 3509.2937 337.24233 3919.2714 1385.7324 11.273549 5653.5197 0 -23.891377 0.68373471 0 0 0 -2.5499325e-07 0 -7933.6559 -1.0432572 9162.8134 10123.313 - 25 5 367.26909 -8188.357 11697.282 3508.9252 337.31812 3903.5116 1387.1787 11.795671 5639.8042 0 -23.891377 0.62127217 0 0 0 -1.6443172e-07 0 -7934.0405 -1.0339515 9148.7293 10123.065 - 26 5.2 371.7458 -8188.7425 11697.317 3508.5741 339.58033 3887.359 1388.703 12.339315 5627.9817 0 -23.891377 0.55313241 0 0 0 -7.9640084e-08 0 -7934.408 -1.0248856 9136.5558 10122.768 - 27 5.4 375.37433 -8189.0926 11697.341 3508.2481 344.26131 3870.8666 1390.3038 12.903906 5618.3356 0 -23.891377 0.48315355 0 0 0 -1.7248053e-09 0 -7934.7583 -1.0157376 9126.5837 10122.422 - 28 5.6 378.07689 -8189.3974 11697.356 3507.9587 351.50808 3854.0903 1391.9787 13.488779 5611.0659 0 -23.891377 0.41526311 0 0 0 6.8214535e-08 0 -7935.0911 -1.006696 9119.0246 10122.033 - 29 5.8 379.81091 -8189.6617 11697.364 3507.7023 361.37399 3837.0882 1393.7247 14.093179 5606.2801 0 -23.891377 0.35314945 0 0 0 1.2912712e-07 0 -7935.406 -0.99778519 9113.9824 10121.591 - 30 6 380.57094 -8189.8844 11697.365 3507.4811 373.81466 3819.92 1395.5381 14.716258 5603.989 0 -23.891377 0.29996097 0 0 0 1.8005532e-07 0 -7935.7023 -0.98902387 9111.4701 10121.095 - 31 6.2 380.38872 -8190.0576 11697.361 3507.3033 388.68834 3802.6469 1397.4141 15.35708 5604.1064 0 -23.891377 0.25806262 0 0 0 2.2018001e-07 0 -7935.9789 -0.98042531 9111.4096 10120.551 - 32 6.4 379.33167 -8190.1907 11697.35 3507.1597 405.76068 3785.3305 1399.3472 16.014619 5606.453 0 -23.891377 0.22887169 0 0 0 2.4886395e-07 0 -7936.2347 -0.97199717 9113.6127 10119.95 - 33 6.6 377.49968 -8190.2702 11697.334 3507.0639 424.71369 3768.0328 1401.3311 16.687764 5610.7654 0 -23.891377 0.21278456 0 0 0 2.6569109e-07 0 -7936.4682 -0.96374188 9117.8292 10119.306 - 34 6.8 375.02044 -8190.3095 11697.311 3507.0019 445.15846 3750.8152 1403.3587 17.375322 5616.7077 0 -23.891377 0.20919516 0 0 0 2.7049963e-07 0 -7936.6777 -0.95565706 9123.7096 10118.609 - 35 7 372.04358 -8190.2974 11697.282 3506.9843 466.65095 3733.7381 1405.4222 18.07602 5623.8873 0 -23.891377 0.21659694 0 0 0 2.6340725e-07 0 -7936.8618 -0.94773617 9130.8716 10117.874 - 36 7.2 368.73386 -8190.2435 11697.245 3507.001 488.71023 3716.8606 1407.5128 18.788515 5631.8721 0 -23.891377 0.23275235 0 0 0 2.448267e-07 0 -7937.0187 -0.93996916 9138.8731 10117.095 - 37 7.4 365.2638 -8190.1467 11697.199 3507.0526 510.83811 3700.2395 1409.6211 19.511398 5640.2102 0 -23.891377 0.25491017 0 0 0 2.1547089e-07 0 -7937.1469 -0.93214362 9147.2627 10116.279 - 38 7.6 361.80605 -8190.0169 11697.145 3507.1285 532.53932 3683.9293 1411.7373 20.243204 5648.4491 0 -23.891377 0.28004859 0 0 0 1.7634655e-07 0 -7937.2452 -0.92466185 9155.5776 10115.42 - 39 7.8 358.5259 -8189.8518 11697.083 3507.2311 553.3413 3667.9815 1413.8507 20.982415 5656.1559 0 -23.891377 0.30512406 0 0 0 1.2873627e-07 0 -7937.3127 -0.91729076 9163.3871 10114.528 - 40 8 355.57436 -8189.653 11697.012 3507.3589 572.8125 3652.4446 1415.9503 21.727479 5662.9349 0 -23.891377 0.32730616 0 0 0 7.4168117e-08 0 -7937.3489 -0.91001283 9170.2939 10113.605 - 41 8.2 353.08235 -8189.4293 11696.933 3507.5039 590.57856 3637.3628 1418.0247 22.47681 5668.4429 0 -23.891377 0.34418387 0 0 0 1.4372792e-08 0 -7937.3536 -0.90281031 9175.9467 10112.646 - 42 8.4 351.15585 -8189.178 11696.848 3507.6697 606.33539 3622.7752 1420.0622 23.228805 5672.4016 0 -23.891377 0.35393173 0 0 0 -4.8771238e-08 0 -7937.3274 -0.89566562 9180.0712 10111.66 - 43 8.6 349.87208 -8188.9101 11696.757 3507.8469 619.85876 3608.7168 1422.0507 23.981854 5674.6082 0 -23.891377 0.35542775 0 0 0 -1.1330541e-07 0 -7937.2714 -0.88856162 9182.4551 10110.638 - 44 8.8 349.2774 -8188.625 11696.663 3508.0384 631.00986 3595.218 1423.9784 24.73435 5674.9405 0 -23.891377 0.34831885 0 0 0 -1.7727129e-07 0 -7937.1871 -0.88148178 9182.9789 10109.584 - 45 9 349.38692 -8188.3273 11696.569 3508.2421 639.73672 3582.304 1425.8332 25.484698 5673.3586 0 -23.891377 0.333032 0 0 0 -2.3880345e-07 0 -7937.0764 -0.87441033 9181.6006 10108.497 - 46 9.2 350.18557 -8188.018 11696.478 3508.4599 646.07145 3569.9951 1427.6034 26.231331 5669.9013 0 -23.891377 0.31073231 0 0 0 -2.962354e-07 0 -7936.9421 -0.8673323 9178.3612 10107.376 - 47 9.4 351.63069 -8187.6974 11696.392 3508.695 650.12352 3558.3065 1429.2774 26.972718 5664.6801 0 -23.891377 0.28323126 0 0 0 -3.4821696e-07 0 -7936.7868 -0.86023359 9173.3751 10106.224 - 48 9.6 353.65598 -8187.3713 11696.316 3508.9451 652.06953 3547.248 1430.8439 27.707372 5657.8689 0 -23.891377 0.25285057 0 0 0 -3.9380307e-07 0 -7936.6136 -0.85310102 9166.8139 10105.035 - 49 9.8 356.17647 -8187.0438 11696.253 3509.2096 652.13997 3536.8245 1432.2924 28.433864 5649.6907 0 -23.891377 0.22224908 0 0 0 -4.3246264e-07 0 -7936.4257 -0.84592242 9158.9003 10103.808 - 50 10 359.09434 -8186.7062 11696.207 3509.5006 650.60387 3527.0357 1433.6124 29.150829 5640.4028 0 -23.891377 0.19422214 0 0 0 -4.6405677e-07 0 -7936.2263 -0.83868686 9149.9035 10102.552 - 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63 12.6 400.2662 -8183.2667 11697.841 3514.5739 583.16862 3450.0198 1435.9422 37.145452 5506.2761 0 -23.891377 0.48792897 0 0 0 -6.9936485e-07 0 -7933.2357 -0.7385524 9020.85 10082.725 - 64 12.8 403.59025 -8183.1463 11698.1 3514.9539 575.77875 3446.9983 1434.8757 37.637913 5495.2906 0 -23.891377 0.50402457 0 0 0 -7.6106687e-07 0 -7932.938 -0.73073358 9010.2446 10080.938 - 65 13 407.24962 -8183.0436 11698.361 3515.3175 567.41338 3444.2323 1433.6376 38.112241 5483.3955 0 -23.891377 0.50640707 0 0 0 -8.3606489e-07 0 -7932.6139 -0.72300012 8998.713 10079.114 - 66 13.2 411.32101 -8182.9515 11698.619 3515.6672 557.89046 3441.6931 1432.2333 38.568777 5470.3856 0 -23.891377 0.49477364 0 0 0 -9.2459645e-07 0 -7932.2591 -0.71537524 8986.0529 10077.255 - 67 13.4 415.86532 -8182.8736 11698.869 3515.9949 547.06451 3439.3544 1430.6693 39.007973 5456.0962 0 -23.891377 0.47000084 0 0 0 -1.0264284e-06 0 -7931.8694 -0.7078801 8972.0911 10075.349 - 68 13.6 420.92226 -8182.7914 11699.106 3516.3149 534.84038 3437.193 1428.9528 39.430388 5440.4165 0 -23.891377 0.4340771 0 0 0 -1.1408547e-06 0 -7931.4408 -0.70053305 8956.7314 10073.405 - 69 13.8 426.50612 -8182.7043 11699.328 3516.6238 521.18471 3435.189 1427.0919 39.836684 5423.3022 0 -23.891377 0.38992475 0 0 0 -1.2667166e-06 0 -7930.9701 -0.69334909 8939.9261 10071.413 - 70 14 432.60262 -8182.6079 11699.531 3516.923 506.13426 3433.3263 1425.0953 40.22762 5404.7835 0 -23.891377 0.34113083 0 0 0 -1.4024467e-06 0 -7930.4542 -0.68633948 8921.7065 10069.367 - 71 14.2 439.16729 -8182.483 11699.712 3517.2291 489.80077 3431.5927 1422.9725 40.604049 5384.97 0 -23.891377 0.29161678 0 0 0 -1.5461337e-06 0 -7929.8911 -0.67951165 8902.1991 10067.275 - 72 14.4 446.12527 -8182.3371 11699.87 3517.5325 472.37194 3429.9799 1420.7335 40.966907 5364.0522 0 -23.891377 0.24528387 0 0 0 -1.6956065e-06 0 -7929.2792 -0.67286914 8881.5847 10065.12 - 73 14.6 453.37268 -8182.1589 11700.002 3517.8435 454.10845 3428.4836 1418.3885 41.317211 5342.2977 0 -23.891377 0.20567237 0 0 0 -1.8485324e-06 0 -7928.6178 -0.66641186 8860.1412 10062.903 - 74 14.8 460.77952 -8181.9389 11700.11 3518.1709 435.33707 3427.1033 1415.9482 41.65605 5320.0447 0 -23.891377 0.17566873 0 0 0 -2.0025246e-06 0 -7927.9068 -0.66013636 8838.2156 10060.627 - 75 15 468.19391 -8181.6728 11700.192 3518.5193 416.44019 3425.8423 1413.4238 41.984579 5297.6908 0 -23.891377 0.15728722 0 0 0 -2.1552548e-06 0 -7927.147 -0.65403628 8816.2101 10058.292 - 76 15.2 475.44747 -8181.3639 11700.25 3518.8862 397.84212 3424.7069 1410.8262 42.30401 5275.6792 0 -23.891377 0.15154166 0 0 0 -2.3045641e-06 0 -7926.3399 -0.64810274 8794.5654 10055.89 - 77 15.4 482.36174 -8181.0148 11700.285 3519.2704 379.99298 3423.7065 1408.1666 42.615607 5254.4817 0 -23.891377 0.15841233 0 0 0 -2.4485687e-06 0 -7925.4873 -0.64232489 8773.7521 10053.42 - 78 15.6 488.75522 -8180.6098 11700.299 3519.6893 363.35063 3422.8528 1405.4564 42.920676 5234.5805 0 -23.891377 0.17690273 0 0 0 -2.5857516e-06 0 -7924.5919 -0.63669029 8754.2698 10050.899 - 79 15.8 494.4507 -8180.1683 11700.294 3520.1256 348.36184 3422.1596 1402.7065 43.220561 5216.4485 0 -23.891377 0.20517314 0 0 0 -2.7149918e-06 0 -7923.6566 -0.63118546 8736.5741 10048.313 - 80 16 499.28269 -8179.6865 11700.272 3520.5855 335.44333 3421.6415 1399.9281 43.516633 5200.5295 0 -23.891377 0.24073267 0 0 0 -2.8354994e-06 0 -7922.6847 -0.6257962 8721.1151 10045.673 - 81 16.2 503.10443 -8179.1715 11700.236 3521.0643 324.96367 3421.3139 1397.1318 43.810288 5187.2197 0 -23.891377 0.28066895 0 0 0 -2.9467319e-06 0 -7921.6796 -0.62050801 8708.284 10042.98 - 82 16.4 505.79421 -8178.6249 11700.188 3521.563 317.227 3421.1918 1394.3283 44.102931 5176.8501 0 -23.891377 0.32189482 0 0 0 -3.0483142e-06 0 -7920.645 -0.61530641 8698.4131 10040.245 - 83 16.6 507.26073 -8178.0565 11700.131 3522.0742 312.45924 3421.2895 1391.5279 44.395977 5169.6726 0 -23.891377 0.36139256 0 0 0 -3.1399728e-06 0 -7919.5845 -0.61017723 8691.7467 10037.469 - 84 16.8 507.44724 -8177.4663 11700.067 3522.6002 310.7975 3421.6195 1388.7403 44.69084 5165.8481 0 -23.891377 0.39643949 0 0 0 -3.2214811e-06 0 -7918.5018 -0.6051068 8688.4483 10034.666 - 85 17 506.33419 -8176.8586 11699.997 3523.1388 312.28328 3422.1922 1385.9752 44.988925 5165.4396 0 -23.891377 0.42480197 0 0 0 -3.292623e-06 0 -7917.4003 -0.60008221 8688.5784 10031.843 - 86 17.2 503.94038 -8176.2352 11699.925 3523.6903 316.85963 3423.0151 1383.2417 45.291618 5168.408 0 -23.891377 0.44488793 0 0 0 -3.3531719e-06 0 -7916.2834 -0.59509145 8692.0983 10029.012 - 87 17.4 500.3225 -8175.5894 11699.852 3524.2628 324.3726 3424.0923 1380.5485 45.600284 5174.6136 0 -23.891377 0.45585176 0 0 0 -3.4028862e-06 0 -7915.1544 -0.59012352 8698.8764 10026.192 - 88 17.6 495.57305 -8174.9302 11699.779 3524.8491 334.57681 3425.4239 1377.9037 45.91625 5183.8207 0 -23.891377 0.45764791 0 0 0 -3.4415204e-06 0 -7914.0165 -0.5851686 8708.6698 10023.386 - 89 17.8 489.81683 -8174.2532 11699.708 3525.4548 347.14484 3427.0061 1375.315 46.240806 5195.7067 0 -23.891377 0.45103193 0 0 0 -3.4688476e-06 0 -7912.8726 -0.58021812 8721.1615 10020.607 - 90 18 483.20611 -8173.5618 11699.64 3526.0779 361.68015 3428.8301 1372.7895 46.575189 5209.875 0 -23.891377 0.43751006 0 0 0 -3.4846938e-06 0 -7911.7257 -0.57526492 8735.9529 10017.86 - 91 18.2 475.9147 -8172.8592 11699.576 3526.7165 377.73271 3430.8828 1370.3337 46.920575 5225.8698 0 -23.891377 0.41924021 0 0 0 -3.4889784e-06 0 -7910.579 -0.57030329 8752.5863 10015.15 - 92 18.4 468.13131 -8172.1393 11699.517 3527.3782 394.81679 3433.1461 1367.9535 47.278074 5243.1945 0 -23.891377 0.39888917 0 0 0 -3.4817597e-06 0 -7909.4354 -0.56532912 8770.5726 10012.488 - 93 18.6 460.05231 -8171.4047 11699.466 3528.0617 412.42996 3435.5972 1365.6542 47.648721 5261.3301 0 -23.891377 0.37945256 0 0 0 -3.4632802e-06 0 -7908.2984 -0.56044707 8789.3918 10009.874 - 94 18.8 451.87448 -8170.6396 11699.424 3528.7846 430.07249 3438.2091 1363.4402 48.033463 5279.7553 0 -23.891377 0.36404651 0 0 0 -3.4340062e-06 0 -7907.1715 -0.55544343 8808.5399 10007.327 - 95 19 443.78788 -8169.8569 11699.393 3529.5364 447.26615 3440.9503 1361.3154 48.433158 5297.965 0 -23.891377 0.35568157 0 0 0 -3.3946623e-06 0 -7906.0585 -0.55042498 8827.5014 10004.836 - 96 19.2 435.96918 -8169.0547 11699.376 3530.3214 463.57168 3443.7856 1359.2829 48.848564 5315.4887 0 -23.891377 0.35703194 0 0 0 -3.3462592e-06 0 -7904.9637 -0.54539501 8845.8101 10002.402 - 97 19.4 428.57591 -8168.238 11699.375 3531.1375 478.6041 3446.6766 1357.345 49.280335 5331.9061 0 -23.891377 0.37021497 0 0 0 -3.2900969e-06 0 -7903.8917 -0.54035885 8863.0436 10000.022 - 98 19.6 421.74162 -8167.4074 11699.395 3531.9875 492.04515 3449.5823 1355.5035 49.729018 5346.86 0 -23.891377 0.39659715 0 0 0 -3.227711e-06 0 -7902.8475 -0.53532385 8878.8475 9997.6947 - 99 19.8 415.57236 -8166.5618 11699.438 3532.8765 503.65243 3452.4595 1353.7593 50.195047 5360.0662 0 -23.891377 0.43664364 0 0 0 -3.1607943e-06 0 -7901.8367 -0.53029933 8892.9427 9995.4233 - 100 20 410.14444 -8165.7119 11699.51 3533.7979 513.26482 3455.2638 1352.1124 50.678742 5371.3198 0 -23.891377 0.48982774 0 0 0 -3.0911162e-06 0 -7900.8651 -0.52529645 8905.1177 9993.1984 -Loop time of 30.8012 on 1 procs for 100 steps with 891 atoms - -Performance: 0.056 ns/day, 427.794 hours/ns, 3.247 timesteps/s, 2.893 katom-step/s -97.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 30.268 | 30.268 | 30.268 | 0.0 | 98.27 -Bond | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.12 -Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.34 -Comm | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 0.01 -Output | 0.17642 | 0.17642 | 0.17642 | 0.0 | 0.57 -Modify | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.69 -Other | | 0.001399 | | | 0.00 - -Nlocal: 891 ave 891 max 891 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4189 ave 4189 max 4189 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 79296 ave 79296 max 79296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 79296 -Ave neighs/atom = 88.996633 -Ave special neighs/atom = 12.989899 -Neighbor list builds = 20 -Dangerous builds = 0 - -write_data final.data nocoeff -System init for write_data ... -Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule -write_restart restart.inter -System init for write_restart ... -Generated 0 of 78 mixed pair_coeff terms from geometric mixing rule - -[MBX] Total MBX fix/pair time= 31.173459 seconds -[MBX] Timing Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] INIT : 0.015044 0.015044 0.015044 21 0.05% -[MBX] UPDATE_XYZ : 0.022556 0.022556 0.022556 101 0.07% -[MBX] ACCUMULATE_F : 0.054933 0.054933 0.054933 505 0.18% -[MBX] E1B : 0.0056068 0.0056068 0.0056068 101 0.02% -[MBX] E2B_LOCAL : 0 0 0 0 0.00% -[MBX] E2B_GHOST : 0.0030309 0.0030309 0.0030309 101 0.01% -[MBX] E3B_LOCAL : 0 0 0 0 0.00% -[MBX] E3B_GHOST : 0.0028372 0.0028372 0.0028372 101 0.01% -[MBX] E4B_LOCAL : 0 0 0 0 0.00% -[MBX] E4B_GHOST : 0.0022802 0.0022802 0.0022802 101 0.01% -[MBX] DISP : 0.0086467 0.0086467 0.0086467 101 0.03% -[MBX] DISP_PME : 6.071 6.071 6.071 101 19.47% -[MBX] BUCK : 0.0092623 0.0092623 0.0092623 202 0.03% -[MBX] ELE : 24.285 24.285 24.285 101 77.90% -[MBX] INIT_FULL : 0 0 0 0 0.00% -[MBX] UPDATE_XYZ_FULL : 0 0 0 0 0.00% -[MBX] ACCUMULATE_F_FULL : 0 0 0 0 0.00% -[MBX] INIT_LOCAL : 0.17413 0.17413 0.17413 21 0.56% -[MBX] UPDATE_XYZ_LOCAL : 0.0043817 0.0043817 0.0043817 101 0.01% -[MBX] ACCUMULATE_F_LOCAL : 0.017121 0.017121 0.017121 404 0.05% - - -[MBX] Electrostatics Summary -[MBX] kernel tmin tavg tmax count %total -[MBX] ----------------------------------------------------------------------------------- -[MBX] ELE_PERMDIP_REAL : 0.4672 0.4672 0.4672 101 1.50% -[MBX] ELE_PERMDIP_PME : 2.3134 2.3134 2.3134 101 7.42% -[MBX] ELE_DIPFIELD_REAL : 1.1466 1.1466 1.1466 627 3.68% -[MBX] ELE_DIPFIELD_PME : 12.136 12.136 12.136 627 38.93% -[MBX] ELE_GRAD_REAL : 0.60912 0.60912 0.60912 101 1.95% -[MBX] ELE_GRAD_PME : 6.9952 6.9952 6.9952 101 22.44% -[MBX] ELE_GRAD_FIN : 0.004126 0.004126 0.004126 101 0.01% -[MBX] ELE_PME_SETUP : 2.6322e-05 2.6322e-05 2.6322e-05 829 0.00% -[MBX] ELE_PME_C : 4.5153 4.5153 4.5153 202 14.48% -[MBX] ELE_PME_D : 14.469 14.469 14.469 728 46.41% -[MBX] ELE_PME_E : 2.4537 2.4537 2.4537 101 7.87% -[MBX] DISP_PME_SETUP : 0.32808 0.32808 0.32808 101 1.05% -[MBX] DISP_PME_E : 5.7115 5.7115 5.7115 101 18.32% -[MBX] ELE_COMM_REVFOR : 0.035051 0.035051 0.035051 829 0.11% -[MBX] ELE_COMM_REVSET : 2.9302e-05 2.9302e-05 2.9302e-05 21 0.00% -[MBX] ELE_COMM_REV : 0.00034706 0.00034706 0.00034706 707 0.00% -[MBX] ELE_COMM_FORSET : 6.9472e-05 6.9472e-05 6.9472e-05 21 0.00% -[MBX] ELE_COMM_FOR : 0.00028296 0.00028296 0.00028296 707 0.00% -Total wall time: 0:00:31 From 818b35323cb133a1296b1abfb8899b6088f95444 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Sat, 24 Jan 2026 23:10:25 -0800 Subject: [PATCH 098/113] Removed unused and/or debugging code --- src/MBX/fix_mbx.cpp | 23 ----------------------- src/MBX/fix_mbx.h | 3 --- src/MBX/pair_mbx.cpp | 13 ------------- 3 files changed, 39 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index a9b21a969a8..fcffc213299 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -500,9 +500,6 @@ FixMBX::FixMBX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) MPI_Bcast(&json_settings[0], size + 1, MPI_CHAR, 0, world); } - // if (screen && universe->iworld == 0 && comm->me == 0) - // std::cout << "[" << me << "] json_settings= " << json_settings << std::endl; - memory->create(mbxt_count, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_count"); memory->create(mbxt_time, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_time"); memory->create(mbxt_time_start, FixMBX::MBXT_LABELS::NUM_TIMERS, "fixmbx:mbxt_time_start"); @@ -860,20 +857,9 @@ void FixMBX::pre_exchange() if (mbx_num_atoms_local == 0) { return; } - // for(int i=0; itag[i],x[i][0]+10.,x[i][1]+10.,x[i][2]+10.); - // } - - // following debug only works if all ranks contribute - for (int h = 0; h < aspc_num_hist; ++h) { std::vector mbx_dip_history = mbx_impl->ptr_mbx_local->GetDipoleHistory(h); - // printf("\nh= %i mbx_dip_history.size()= %lu\n",h,mbx_dip_history.size()); - // for(int i=0; iptr_mbx_local->GetMolecularDipoles(mu_perm, mu_ind); - // printf("GetMolecularDipoles: sizes:: mu_perm= %lu mu_ind= %lu\n",mu_perm.size(), mu_ind.size()); - - // for(int i=0; i Date: Tue, 27 Jan 2026 18:18:17 -0800 Subject: [PATCH 099/113] Added FFTW3_INCLUDE_DIRS to MBX plugin Allows for MBX to use the FFTW3 found by LAMMPS and CMAKE. --- cmake/Modules/Packages/MBX.cmake | 22 ++++++++++------------ src/MBX/fix_mbx.cpp | 3 ++- 2 files changed, 12 insertions(+), 13 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index c634f857a61..cf265315a74 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -26,19 +26,16 @@ mark_as_advanced(MBX_URL) mark_as_advanced(MBX_SHA256) - -set(MBX_MODE "static" CACHE STRING "Linkage mode for MBX library") -set(MBX_MODE_VALUES static shared runtime) -set_property(CACHE MBX_MODE PROPERTY STRINGS ${MBX_MODE_VALUES}) -validate_option(MBX_MODE MBX_MODE_VALUES) -string(TOUPPER ${MBX_MODE} MBX_MODE) - set(MBX_LINK_LIBS) -if(MBX_MODE STREQUAL "STATIC") - find_package(FFTW3 QUIET) - if(FFTW3_FOUND) - list(APPEND MBX_LINK_LIBS FFTW3::FFTW3) - endif() +if (FFT_SINGLE) + message(FATAL_ERROR, "MBX package requires using double precision FFT") +endif() + +find_package(FFTW3 REQUIRED) +if(FFTW3_FOUND) + list(APPEND MBX_LINK_LIBS FFTW3::FFTW3) +else() + message(FATAL_ERROR, "Must compile LAMMPS with FFTW3 with MBX package") endif() find_package(PkgConfig QUIET) @@ -69,6 +66,7 @@ if(DOWNLOAD_MBX) ${MBX_CONFIG_MPI} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} + CPPFLAGS=-I${FFTW3_INCLUDE_DIRS} BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} ) ExternalProject_get_property(mbx_build INSTALL_DIR) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index fcffc213299..f163dee0ad9 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -652,7 +652,8 @@ void FixMBX::mbx_fill_system_information_from_atom() } // Reset anchors - std::fill(mol_anchor, mol_anchor + nall, 0); + int * last_anchor = mol_anchor + nall; + std::fill(mol_anchor, last_anchor, 0); for (int i = 0; i < nall; ++i) { // Assign anchor TODO careful, not necessarily true From cec0bc9ab58af6f54099ed53fdddd3e6d3cc9af4 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 27 Jan 2026 18:45:21 -0800 Subject: [PATCH 100/113] Update documentation1 --- doc/src/pair_mbx.rst | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index d45b5d5da46..3f31138c9cd 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -183,6 +183,9 @@ This pair_style is part of the MBX package. A pair style is only enabled if LAMMPS was built with its corresponding package. See the :doc:`Build package ` page for more info. +MBX requires the FFTW3 library to be installed. This is needed +as part of the internal PME solver used for long-range electrostatics. + All electrostatic interactions are calculated internally in MBX. Therefore one should never calculate coulombic interactions in LAMMPS such as using `coul/cut` or `coul/long` when also using MBX. @@ -190,8 +193,8 @@ See the warning above for more details. MBX currently only supports :doc:`processors ` mapping style `xyz`. -MBX is primarily tested to work with `units real`. If you encounter -issues with other unit styles, please contact the MBX developers. +MBX is primarily tested to work with `units real` and `atom_style full`. If you encounter +issues with other unit or atom styles, please contact the MBX developers. Related commands """""""""""""""" From 4d7634cf1a884a9a514a2d26b8c51c92ecfb3f93 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 27 Jan 2026 21:52:11 -0800 Subject: [PATCH 101/113] Removed trailing whitespace --- doc/src/pair_mbx.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 3f31138c9cd..638d30ec81a 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -183,7 +183,7 @@ This pair_style is part of the MBX package. A pair style is only enabled if LAMMPS was built with its corresponding package. See the :doc:`Build package ` page for more info. -MBX requires the FFTW3 library to be installed. This is needed +MBX requires the FFTW3 library to be installed. This is needed as part of the internal PME solver used for long-range electrostatics. All electrostatic interactions are calculated internally in MBX. From 5b4e5b1536c51af01cf2382d32b8556ce6fc5852 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 27 Jan 2026 22:13:00 -0800 Subject: [PATCH 102/113] Remove redundant FFTW3 error message This error message is not required since it would already fail at the `find_package(FFTW3 REQUIRED)` step. --- cmake/Modules/Packages/MBX.cmake | 2 -- 1 file changed, 2 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index cf265315a74..96e792f6ffc 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -34,8 +34,6 @@ endif() find_package(FFTW3 REQUIRED) if(FFTW3_FOUND) list(APPEND MBX_LINK_LIBS FFTW3::FFTW3) -else() - message(FATAL_ERROR, "Must compile LAMMPS with FFTW3 with MBX package") endif() find_package(PkgConfig QUIET) From a9652b8af5953156bb0391e865876d4303f348da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 05:51:51 -0500 Subject: [PATCH 103/113] whether LAMMPS uses single precision FFTs is irrelevant for compiling MBX --- cmake/Modules/Packages/MBX.cmake | 5 ----- 1 file changed, 5 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 96e792f6ffc..f78a0c6c350 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -25,12 +25,7 @@ set(MBX_SHA256 "6aea6e7b797edfc06e81de856d6d63f03e1886ca02d25c937e81df825fe4bfb9 mark_as_advanced(MBX_URL) mark_as_advanced(MBX_SHA256) - set(MBX_LINK_LIBS) -if (FFT_SINGLE) - message(FATAL_ERROR, "MBX package requires using double precision FFT") -endif() - find_package(FFTW3 REQUIRED) if(FFTW3_FOUND) list(APPEND MBX_LINK_LIBS FFTW3::FFTW3) From bf0a19d74e2f5a5f9ce9b1d79d5224231f33f503 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 05:52:49 -0500 Subject: [PATCH 104/113] we must use the MPI compiler wrappers or ./configure can fail --- cmake/Modules/Packages/MBX.cmake | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index f78a0c6c350..f1bb0cec602 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -13,9 +13,11 @@ mark_as_advanced(MBX_SUFFIX) set(MBX_CONFIG_CC ${CMAKE_C_COMPILER}) set(MBX_CONFIG_CXX ${CMAKE_CXX_COMPILER}) if(BUILD_MPI) - set(MBX_CONFIG_MPI "--enable-mpi") + set(MBX_CONFIG_FLAGS "--enable-mpi") + set(MBX_CONFIG_CC ${MPI_C_COMPILER}) + set(MBX_CONFIG_CXX ${MPI_CXX_COMPILER}) else() - set(MBX_CONFIG_MPI "--disable-mpi") + set(MBX_CONFIG_FLAGS "--disable-mpi") endif() @@ -45,10 +47,9 @@ if(DOWNLOAD_MBX) message(STATUS "MBX download requested - we will build our own") set(MBX_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}mbx${CMAKE_STATIC_LIBRARY_SUFFIX}") - # MBX perform autoreconf -fi - - message(STATUS "MBX_CONFIG_MPI: ${MBX_CONFIG_MPI}") + message(STATUS "MBX_CONFIG_CC: ${MBX_CONFIG_CC}") message(STATUS "MBX_CONFIG_CXX: ${MBX_CONFIG_CXX}") + message(STATUS "MBX_CONFIG_FLAGS: ${MBX_CONFIG_FLAGS}") include(ExternalProject) ExternalProject_Add(mbx_build @@ -56,7 +57,7 @@ if(DOWNLOAD_MBX) URL_HASH SHA256=${MBX_SHA256} CONFIGURE_COMMAND /configure --prefix= - ${MBX_CONFIG_MPI} + ${MBX_CONFIG_FLAGS} CXX=${MBX_CONFIG_CXX} CC=${MBX_CONFIG_CC} CPPFLAGS=-I${FFTW3_INCLUDE_DIRS} From 61dbc3500d9f12af45815cb8403bfd0b13c02258 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 05:53:35 -0500 Subject: [PATCH 105/113] also follow LAMMPS' settings for including OpenMP and -fPIC support (for linking a LAMMPS shared lib) --- cmake/Modules/Packages/MBX.cmake | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index f1bb0cec602..92bcfc971ed 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -20,6 +20,15 @@ else() set(MBX_CONFIG_FLAGS "--disable-mpi") endif() +if(BUILD_OMP) + list(APPEND MBX_CONFIG_FLAGS --enable-openmp) +else() + list(APPEND MBX_CONFIG_FLAGS --disable-openmp) +endif() + +if(CONFIGURE_REQUEST_PIC) + list(APPEND MBX_CONFIG_FLAGS ${CONFIGURE_REQUEST_PIC}) +endif() set(MBX_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") set(MBX_SHA256 "6aea6e7b797edfc06e81de856d6d63f03e1886ca02d25c937e81df825fe4bfb9" CACHE STRING "SHA256 checksum of MBX tarball") From c0b90e88d4da52a4e227899fa1214d598bdac43b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 06:28:17 -0500 Subject: [PATCH 106/113] use MD5 checksum like the rest of LAMMPS, use MBXLIB prefix instead of MBX for URL and checksum --- cmake/Modules/Packages/MBX.cmake | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 92bcfc971ed..ec11dd3a338 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -30,11 +30,11 @@ if(CONFIGURE_REQUEST_PIC) list(APPEND MBX_CONFIG_FLAGS ${CONFIGURE_REQUEST_PIC}) endif() -set(MBX_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") -set(MBX_SHA256 "6aea6e7b797edfc06e81de856d6d63f03e1886ca02d25c937e81df825fe4bfb9" CACHE STRING "SHA256 checksum of MBX tarball") +set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.3/mbx-1.3.3.tar.gz" CACHE STRING "URL for MBX tarball") +set(MBXLIB_MD5 "78abbf597e8077e5e0b18e86fc3248c1" CACHE STRING "MD5 checksum of MBX tarball") -mark_as_advanced(MBX_URL) -mark_as_advanced(MBX_SHA256) +mark_as_advanced(MBXLIB_URL) +mark_as_advanced(MBXLIB_MD5) set(MBX_LINK_LIBS) find_package(FFTW3 REQUIRED) @@ -62,8 +62,8 @@ if(DOWNLOAD_MBX) include(ExternalProject) ExternalProject_Add(mbx_build - URL ${MBX_URL} - URL_HASH SHA256=${MBX_SHA256} + URL ${MBXLIB_URL} + URL_HASH MD5=${MBXLIB_MD5} CONFIGURE_COMMAND /configure --prefix= ${MBX_CONFIG_FLAGS} From dd97e57262d4184a98429da2d710aca966ec5cb9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 06:31:52 -0500 Subject: [PATCH 107/113] add missing section for PKG_MBX in doc/src/Build_extras.rst --- doc/src/Build_extras.rst | 41 +++++++++++++++++++++ doc/src/Packages_details.rst | 5 +++ doc/utils/sphinx-config/false_positives.txt | 1 + 3 files changed, 47 insertions(+) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d74474f4562..612ce15d26a 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -49,6 +49,7 @@ This is the list of packages that may require additional steps. * :ref:`KOKKOS ` * :ref:`LEPTON ` * :ref:`MACHDYN ` + * :ref:`MBX ` * :ref:`MDI ` * :ref:`MISC ` * :ref:`ML-HDNNP ` @@ -1233,6 +1234,46 @@ This package depends on the KSPACE package. ---------- +.. _mbx: + +MBX package +----------- + +.. versionadded:: TBD + +This package requires the MBX library that can be downloaded and built +either before LAMMPS is built or as part of the LAMMPS compilation. The +code for the library can be found at: +`https://github.com/paesanilab/MBX/ +`_ + +.. Instead of including the MBX package directly into LAMMPS, it +.. is also possible to skip this step and build the MBX package as +.. a plugin using the CMake script files in the ``examples/PACKAGE/mbx/plugin`` +.. folder and then load this plugin at runtime with the :doc:`plugin command `. + +.. tabs:: + + .. tab:: CMake build + + By default the MBX library will be downloaded from the git repository + and built automatically when the MBX package is enabled with + ``-D PKG_MBX=yes``. The location for the sources may be + customized by setting the variable ``MBXLIB_URL`` when + configuring with CMake (e.g. to use a local archive on machines + without internet access). Since CMake checks the validity of the + archive with ``md5sum`` you may also need to set ``MBXLIB_MD5`` + if you provide a different library version than what is downloaded + automatically. + + + .. tab:: Traditional make + + The MBX package does not support the traditional make + build. You need to build LAMMPS with CMake to use it. + +---------- + .. _ml-pace: ML-PACE package diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index b898f8f766b..f6cbbb8f63f 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1557,6 +1557,11 @@ include: Marc Riera, Christopher Knight, Ethan Bull-Vulpe, and Henry Agnew. .. versionadded:: TBD +**Install:** + +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. + **Supporting info:** * ``src/MBX``: filenames -> commands diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5f8753a7c57..e48bffc7e6e 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -917,6 +917,7 @@ doxygenclass doxygenfunction Doye Doyl +dp dpd DPD dpdTheta From 1f7e3efb7aedcc50211896198c68f96795a4f888 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 08:20:40 -0500 Subject: [PATCH 108/113] support building MBX as a plugin --- cmake/Modules/LAMMPSInterfacePlugin.cmake | 4 ++++ cmake/Modules/Packages/MBX.cmake | 4 ++++ examples/PACKAGES/mbx/plugin/.gitignore | 1 + 3 files changed, 9 insertions(+) create mode 100644 examples/PACKAGES/mbx/plugin/.gitignore diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake index 418396fa4dc..765c3a51977 100644 --- a/cmake/Modules/LAMMPSInterfacePlugin.cmake +++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake @@ -65,6 +65,10 @@ set(CMAKE_POSITION_INDEPENDENT_CODE TRUE) # skip over obsolete MPI-2 C++ bindings set(MPI_CXX_SKIP_MPICXX TRUE) +# compile external libraries for linking to shared objects +set(CONFIGURE_REQUEST_PIC "--with-pic") +set(CMAKE_REQUEST_PIC "-DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}") + ####### # helper functions from LAMMPSUtils.cmake function(validate_option name values) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index ec11dd3a338..247991b546b 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -6,6 +6,10 @@ if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) endif() +if(CMAKE_SYSTEM_NAME STREQUAL "Windows") + message(FATAL_ERROR "Compiling the MBX package for Windows is currently not supported") +endif() + # for supporting multiple concurrent mbx installations for debugging and testing set(MBX_SUFFIX "" CACHE STRING "Suffix for MBX library") mark_as_advanced(MBX_SUFFIX) diff --git a/examples/PACKAGES/mbx/plugin/.gitignore b/examples/PACKAGES/mbx/plugin/.gitignore new file mode 100644 index 00000000000..0ec9e7f9823 --- /dev/null +++ b/examples/PACKAGES/mbx/plugin/.gitignore @@ -0,0 +1 @@ +/build* From cc7f16295f6fa74dd4ad632310df54394a7f3d1f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 09:08:48 -0500 Subject: [PATCH 109/113] document availability of plugin --- doc/src/Build_extras.rst | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 612ce15d26a..4efd7e1e13b 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1247,10 +1247,11 @@ code for the library can be found at: `https://github.com/paesanilab/MBX/ `_ -.. Instead of including the MBX package directly into LAMMPS, it -.. is also possible to skip this step and build the MBX package as -.. a plugin using the CMake script files in the ``examples/PACKAGE/mbx/plugin`` -.. folder and then load this plugin at runtime with the :doc:`plugin command `. +Instead of including the MBX package directly into LAMMPS, it is also +possible to skip this step and build the MBX package as a plugin using +the CMake script files in the ``examples/PACKAGE/mbx/plugin`` folder and +then load this plugin at runtime with the :doc:`plugin command +`. .. tabs:: From 6ab171400e787240596d983f53e45d31c6f4ddf3 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Wed, 28 Jan 2026 21:31:12 +0100 Subject: [PATCH 110/113] BROWNIAN: Apply akohlmey patch --- src/BROWNIAN/fix_brownian_base.cpp | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp index 05ace91489d..f9330372105 100644 --- a/src/BROWNIAN/fix_brownian_base.cpp +++ b/src/BROWNIAN/fix_brownian_base.cpp @@ -48,6 +48,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : rot_temp_flag = 0; planar_rot_flag = 0; rot_style = ROT_GEOMETRIC; + if (utils::strmatch(style, "^brownian/sphere")) rot_style = ROT_PROJECTION; g2 = 0.0; std::string mystyle = fmt::format("fix {}", style); @@ -189,18 +190,20 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : planar_rot_flag = 1; if (domain->dimension == 2) error->all(FLERR, iarg, "The planar_rotation keyword is not allowed for 2D simulations"); - iarg = iarg + 1; + ++iarg; } else if (strcmp(arg[iarg], "rotation_style") == 0) { - if (strcmp(style, "brownian/sphere") != 0) - error->all(FLERR, "Fix {} rotation_style is only supported for brownian/sphere", style); + if (!utils::strmatch(style, "^brownian/sphere")) + error->all(FLERR, "Keyword rotation_style is only supported for fix brownian/sphere"); + if (narg < iarg + 2) utils::missing_cmd_args(FLERR, "fix brownian rotation_style", error); - if (narg == iarg + 1) utils::missing_cmd_args(FLERR, "fix brownian rotation_style", error); - - if (strcmp(arg[iarg + 1], "projection") == 0) rot_style = ROT_PROJECTION; - else if (strcmp(arg[iarg + 1], "geometric") == 0) rot_style = ROT_GEOMETRIC; - else error->all(FLERR, iarg + 1, "Fix {} rotation_style must be 'projection' or 'geometric'", style); + if (strcmp(arg[iarg + 1], "projection") == 0) + rot_style = ROT_PROJECTION; + else if (strcmp(arg[iarg + 1], "geometric") == 0) + rot_style = ROT_GEOMETRIC; + else + error->all(FLERR, iarg + 1, "Unknown fix {} rotation_style {}", style); iarg = iarg + 2; } else { From e2fab69cac3cb396ef559a4e3b746e890722cfe5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Jan 2026 16:37:42 -0500 Subject: [PATCH 111/113] add files for MBX plugin compilation --- examples/PACKAGES/mbx/plugin/CMakeLists.txt | 61 +++++++ .../mbx/plugin/LAMMPSInterfacePlugin.cmake | 1 + examples/PACKAGES/mbx/plugin/MBX.cmake | 1 + examples/PACKAGES/mbx/plugin/README.txt | 2 + .../mbx/plugin/lammps-text-logo-wide.bmp | Bin 0 -> 25818 bytes examples/PACKAGES/mbx/plugin/lammps.ico | Bin 0 -> 209266 bytes examples/PACKAGES/mbx/plugin/mbxplugin.cpp | 44 +++++ examples/PACKAGES/mbx/plugin/mbxplugin.nsis | 165 ++++++++++++++++++ 8 files changed, 274 insertions(+) create mode 100644 examples/PACKAGES/mbx/plugin/CMakeLists.txt create mode 120000 examples/PACKAGES/mbx/plugin/LAMMPSInterfacePlugin.cmake create mode 120000 examples/PACKAGES/mbx/plugin/MBX.cmake create mode 100644 examples/PACKAGES/mbx/plugin/README.txt create mode 100644 examples/PACKAGES/mbx/plugin/lammps-text-logo-wide.bmp create mode 100644 examples/PACKAGES/mbx/plugin/lammps.ico create mode 100644 examples/PACKAGES/mbx/plugin/mbxplugin.cpp create mode 100644 examples/PACKAGES/mbx/plugin/mbxplugin.nsis diff --git a/examples/PACKAGES/mbx/plugin/CMakeLists.txt b/examples/PACKAGES/mbx/plugin/CMakeLists.txt new file mode 100644 index 00000000000..ebc4bdd1249 --- /dev/null +++ b/examples/PACKAGES/mbx/plugin/CMakeLists.txt @@ -0,0 +1,61 @@ +# -*- CMake -*- build system for plugin examples. +# The is meant to be used as a template for plugins that are +# distributed independent from the LAMMPS package. +########################################## + +cmake_minimum_required(VERSION 3.20) + +project(mbxplugin VERSION 1.0 LANGUAGES CXX) + +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) +include(CheckIncludeFileCXX) +include(LAMMPSInterfacePlugin) +list(APPEND CMAKE_MODULE_PATH ${LAMMPS_SOURCE_DIR}/../cmake/Modules) +include(MBX) + +########################## +# building the plugins + +add_library(mbxplugin MODULE mbxplugin.cpp ${LAMMPS_SOURCE_DIR}/MBX/fix_mbx.cpp + ${LAMMPS_SOURCE_DIR}/MBX/pair_mbx.cpp) +target_link_libraries(mbxplugin PRIVATE LAMMPS::MBX) +target_link_libraries(mbxplugin PRIVATE lammps) +target_include_directories(mbxplugin PRIVATE ${LAMMPS_SOURCE_DIR}/MBX) +set_target_properties(mbxplugin PROPERTIES PREFIX "" SUFFIX ".so") + +# MacOS seems to need this +if(CMAKE_SYSTEM_NAME STREQUAL Darwin) + set_target_properties(mbxplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup") +elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") +# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers + set_target_properties(mbxplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) + if(CMAKE_CROSSCOMPILING) + set_target_properties(mbxplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") + endif() + + get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) + find_program(MAKENSIS_PATH makensis) + if(MAKENSIS_PATH) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico + ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/mbxplugin.nsis + ${CMAKE_BINARY_DIR}) + if(BUILD_MPI) + if(USE_MSMPI) + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI mbxplugin.nsis + DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}-MSMPI.exe) + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI mbxplugin.nsis + DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}-MPI.exe) + endif() + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} mbxplugin.nsis + COMMAND ${CMAKE_COMMAND} -E echo ${PWD} + DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}.exe) + endif() + endif() +else() + set_target_properties(mbxplugin PROPERTIES LINK_FLAGS "-rdynamic") +endif() diff --git a/examples/PACKAGES/mbx/plugin/LAMMPSInterfacePlugin.cmake b/examples/PACKAGES/mbx/plugin/LAMMPSInterfacePlugin.cmake new file mode 120000 index 00000000000..2ac6d20a54b --- /dev/null +++ b/examples/PACKAGES/mbx/plugin/LAMMPSInterfacePlugin.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake \ No newline at end of file diff --git a/examples/PACKAGES/mbx/plugin/MBX.cmake b/examples/PACKAGES/mbx/plugin/MBX.cmake new file mode 120000 index 00000000000..fb01ac784f1 --- /dev/null +++ b/examples/PACKAGES/mbx/plugin/MBX.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/Packages/MBX.cmake \ No newline at end of file diff --git a/examples/PACKAGES/mbx/plugin/README.txt b/examples/PACKAGES/mbx/plugin/README.txt new file mode 100644 index 00000000000..2faeab76fc1 --- /dev/null +++ b/examples/PACKAGES/mbx/plugin/README.txt @@ -0,0 +1,2 @@ +This folder contains a loader and support files to build the MBX package as plugin. +For more information please see: https://docs.lammps.org/Developer_plugins.html diff --git a/examples/PACKAGES/mbx/plugin/lammps-text-logo-wide.bmp 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zSYz-$+H;{xJU0)#BVOol-t(Eb@4JmP*YBbou`HjN4NamBX7E4WZEQF4#{2(8yAGGj z|M$;01!0MCUHn~*Qy}oy$0@=u=CP}DSgs|7Ok8v2e(*l7zT_kmh^j&;Da{=R(es#SB2Rv$S6 zBlO{Zy>p}UyYO9C-A@k5_D;TUwxE_e%-_bRDY0K%UcWB2U%ZqiE`2=h!q#}!T_2*4 zK7{R`XNJtv5&l|yvJz{-5_^N4tO4C~E|F{6cICI!^U#CoK)EGVscq-FLt8FiC{-4FPxE?bH=nxFBs{p6^~bkhZdRse!-sC>mwg`n}h{XRo_NA2X|c zY50b5`Ptpju*UdaW$fll3G;gRTfu(}KHqhtkB!qNWqi#^s+QW*-uk=x64%0S$$pmj zuMvOGP5^%v>%g7lJygNXZ(+JW==|%|y0Zb_|ND&3X85DPhjyEQ-w(c?S@#|1Ft7iF zU(E2U$dEp9ra$}qy|w=IN*%uMx^K`3-}ztq2mHO2V(Nka?d0i~;o&CM680%=eYX+5 zH2ji`2SfPX6Igq;69?!;?)Cz|25!Q&5B;vdKj15W_UCthYUI&rt0zD9XpWi4 zvwhIpcl^eLSJ!Th@U7>iPMH5{e8YN|hf9Stz}OGbr}>%UxRBrFyH|57^#cQk*z27M cJb# Date: Wed, 28 Jan 2026 13:42:18 -0800 Subject: [PATCH 112/113] Fixed some small changes from jtclemm --- doc/src/pair_mbx.rst | 2 +- src/MBX/README | 2 +- src/MBX/pair_mbx.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_mbx.rst b/doc/src/pair_mbx.rst index 638d30ec81a..ba02f0b32a1 100644 --- a/doc/src/pair_mbx.rst +++ b/doc/src/pair_mbx.rst @@ -101,7 +101,7 @@ a complete hybrid example. If you have questions not answered by this documentation, please reference the MBX website -`mbxsimulations.com `_ or reach out to us at +`mbxsimulations.com `_ or reach out to the MBX team at `https://groups.google.com/g/mbx-users `_ diff --git a/src/MBX/README b/src/MBX/README index 1cdffb85c44..b7827f45384 100644 --- a/src/MBX/README +++ b/src/MBX/README @@ -1,5 +1,5 @@ This package implements the "pair_style mbx" command -for LAMMPS, which are used to perform molecular dynamics simulations +for LAMMPS, which is used to perform molecular dynamics simulations using MB-pol and MB-nrg data-driven many-body potential energy functions. The package uses the "MBX" library, whose source code is available diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 52cb188598a..6470c42a911 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -76,7 +76,7 @@ PairMBX::PairMBX(LAMMPS *lmp) : Pair(lmp) // energy terms available to pair compute - nextra = 22; + nextra = 10; pvector = new double[nextra]; } From 121edf3dfd2e4b112912cb7b6a454a1b9b5dd8a8 Mon Sep 17 00:00:00 2001 From: Arthur Straube Date: Wed, 28 Jan 2026 21:58:25 +0000 Subject: [PATCH 113/113] doc: Clarify rotation_style default change --- doc/src/fix_brownian.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/fix_brownian.rst b/doc/src/fix_brownian.rst index 9f42c847d09..0e04b1bc44c 100644 --- a/doc/src/fix_brownian.rst +++ b/doc/src/fix_brownian.rst @@ -221,6 +221,8 @@ is used. If the keyword is used with the *projection* value, the linearized, projection-based scheme (:ref:`(Ilie) `) is used. Only compatible with *brownian/sphere*. +Note: *rotation_style projection* reproduces the legacy behavior (the former default). + If the *rotation_temp* keyword is used, then the rotational diffusion will occur at this prescribed temperature instead of *temp*. Only compatible with *brownian/sphere* and *brownian/asphere*.