diff --git a/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml new file mode 100644 index 0000000..9f8915a --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml @@ -0,0 +1,10 @@ +--- +append_text: '' +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor compiled with gfortran +filepath_executable: /mnt/home/software/qe/7.3-gf/bin/pw.x +label: qe-7.3-gf-pw +prepend_text: source /mnt/home/software/qe/7.3-gf/source.sh +use_double_quotes: 'False' +with_mpi: 'True' diff --git a/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml new file mode 100644 index 0000000..0249d18 --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml @@ -0,0 +1,9 @@ +--- +append_text: '' +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor compiled with ifortran +filepath_executable: /mnt/home/software/qe/7.3-if/bin/pw.x +label: qe-7.3-if-pw +prepend_text: source /mnt/home/software/qe/7.3-if/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml new file mode 100644 index 0000000..5515ddd --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml @@ -0,0 +1,10 @@ +--- +append_text: '' +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor compiled with the Intel OneAPI compiler suite +filepath_executable: /mnt/home/software/qe/7.3-ioapi/bin/pw.x +label: qe-7.3-ioapi-pw +prepend_text: source /mnt/home/software/qe/7.3-ioapi/source.sh +use_double_quotes: 'False' +with_mpi: 'True' diff --git a/thor.psi.ch/default/thor-configure.yml b/thor.psi.ch/default/thor-configure.yml new file mode 100644 index 0000000..2c78991 --- /dev/null +++ b/thor.psi.ch/default/thor-configure.yml @@ -0,0 +1,2 @@ +--- +safe_interval: 5.0 diff --git a/thor.psi.ch/default/thor-setup.yml b/thor.psi.ch/default/thor-setup.yml new file mode 100644 index 0000000..a6df218 --- /dev/null +++ b/thor.psi.ch/default/thor-setup.yml @@ -0,0 +1,14 @@ +--- +append_text: '' +default_memory_per_machine: 501760655 +description: Thor compute nodes @ PSI +hostname: lms-login.psi.ch +label: thor +mpiprocs_per_machine: 48 +mpirun_command: mpirun -np {tot_num_mpiprocs} +prepend_text: '' +scheduler: core.slurm +shebang: '#!/bin/bash' +transport: core.ssh +use_double_quotes: false +work_dir: /scratch/{username}/aiida/