diff --git a/src/libraries/nSampling.jl b/src/libraries/nSampling.jl index 942edcc..fbbf513 100755 --- a/src/libraries/nSampling.jl +++ b/src/libraries/nSampling.jl @@ -295,13 +295,13 @@ function merge_rates!(old,to_add) old[key][2] += to_add[key][2] end end -function run_NS(NS::NS,LJ::LennardJones.model) +function run_NS(NS::NS,LJ::LennardJones.model, output_file) V = (NS.n_walkers - NS.n_cull + 1)/(NS.n_walkers + 1) cDir = pwd() i = 1 - ns_io = open(joinpath(cDir,"NS.out"),"w") + ns_io = open(joinpath(cDir, output_file),"w") @printf(ns_io, "N_walkers = %6.2f\n",NS.n_walkers) @printf(ns_io, "N_cull = %4d\n",NS.n_cull) @printf(ns_io, "N_steps_per_walker = %6d\n", NS.n_iter) diff --git a/src/my_files/Figure_1.png b/src/my_files/Figure_1.png new file mode 100644 index 0000000..89317a5 Binary files /dev/null and b/src/my_files/Figure_1.png differ diff --git a/src/my_files/NS.out b/src/my_files/NS.out new file mode 100644 index 0000000..60c527b --- /dev/null +++ b/src/my_files/NS.out @@ 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-7.274242026364993 +0.08426231153256986 -7.275119656111809 +0.08384309605230832 -7.275736434981847 +0.0834259662212023 -7.276689617217853 +0.08301091166288786 -7.277053446724239 +0.08259792205262474 -7.277922632873679 +0.08218698711703955 -7.284204266662868 diff --git a/src/my_files/results/40-40 1atm-2atm/NS.yml b/src/my_files/results/40-40 1atm-2atm/NS.yml new file mode 100644 index 0000000..ae1c31e --- /dev/null +++ b/src/my_files/results/40-40 1atm-2atm/NS.yml @@ -0,0 +1,25 @@ + +params: + n_Atoms: [40, 40] + min_atom_separation: 1.5 + n_walkers: 200 # Number of walkers in the pool. + n_cull: 1 # Number of walkers to remove at each iteration. + atom_traj_length: 8 # Length of random walk. + eps: 1e-8 # Algorithm stopping criteria + n_iter: 2000 # Number of NS iterations per walker. + atom_algorithm: MD # GMC,MC, MD + MC_atom_step_size: 0.0005 # Displacements of atoms in GMC as a multiple of max length between atoms (max_vol_per_atom * n_atoms)^(1/3)) + MD_time_step: 5.0e-5 + MD_reject_eps: 1e-4 # If the energy during MD trajectory changes by more than * KE_max, we reject it. + n_single_walker_steps: 500 # Number of steps that a single walker should take (long enough to decorrelate) + n_atom_steps: 10 + n_cell_volume_steps: 5 + n_cell_shear_steps: 8 + n_cell_stretch_steps: 8 + cell_P: 1.20e-6 # Atmospheric Pressure in units of eVs / A^3 + min_aspect_ratio: 0.8 + max_volume_per_atom: 64.0 + volume_step_size: 0.5 # Actually volume per atom step size. + shear_step_size: 0.2 + stretch_step_size: 0.1 +output: "NS-out/NS-10.out" diff --git a/src/my_files/results/40-40 1atm-2atm/Pressure values.txt b/src/my_files/results/40-40 1atm-2atm/Pressure values.txt new file mode 100644 index 0000000..e6f6bf5 --- /dev/null +++ b/src/my_files/results/40-40 1atm-2atm/Pressure values.txt @@ -0,0 +1,13 @@ +Pressues in ev/ų + +1 6.32E-07 +2 6.96E-07 +3 7.59E-07 +4 8.22E-07 +5 8.85E-07 +6 9.48E-07 +7 1.01E-06 +8 1.07E-06 +9 1.14E-06 +10 1.20E-06 + diff --git a/src/my_files/time.py b/src/my_files/time.py new file mode 100644 index 0000000..83312db --- /dev/null +++ b/src/my_files/time.py @@ -0,0 +1,21 @@ +import matplotlib.pyplot as plt + +with open(r'C:\Users\rexja\OneDrive - BYU-Idaho\Classes\Nelson Research Group\MatSim.jl\src\my_files\NS.out', 'r') as file: + lines = file.readlines() + +# Process the data +x = [] +y = [] +for i, line in enumerate(lines): + if i % 2 == 1 and i > 4: + parts = line.split(" ") + if len(parts) == 2: + x.append(float(parts[0])) + y.append(float(parts[1])) + +# Plot the data +plt.plot(x, y) +plt.xlabel('Epoch') +plt.ylabel('Wall time (s)') +plt.title('NS Wall Time vs Epoch') +plt.show() \ No newline at end of file diff --git a/src/scripts/NS.jl b/src/scripts/NS.jl index b544ec2..cfeb456 100644 --- a/src/scripts/NS.jl +++ b/src/scripts/NS.jl @@ -1,6 +1,8 @@ cDir = @__DIR__ cd(cDir) push!(LOAD_PATH,joinpath(cDir,"../libraries")) +#cd("C:\\Users\\rexja\\OneDrive - BYU-Idaho\\Classes\\Nelson Research Group\\MatSim.jl\\src\\libraries") +push!(LOAD_PATH,pwd()) using ase using LennardJones @@ -13,7 +15,7 @@ input = YAML.load_file(joinpath(cDir,"NS.yml")) LJ_average = LennardJones.get_LJ_averages(resultsPath) myNS = nSampling.initialize(input["params"],LJ_average);# 10k allocations. Need to optimize this. nSampling.tune_step_sizes!(myNS,LJ_average) -nSampling.run_NS(myNS,LJ_average) +nSampling.run_NS(myNS,LJ_average, input["output"]) T = collect(1:0.1:50000) H,Z,Cp = nSampling.post_process(joinpath(cDir,"NS.out"),T) diff --git a/src/scripts/NS.out b/src/scripts/NS.out index 5e89dbc..635bd27 100644 --- a/src/scripts/NS.out +++ b/src/scripts/NS.out @@ -1,3697 +1,204 @@ -N_walkers = 200 -N_cull = 1 +N_walkers = 20 +N_cull = 6 N_steps_per_walker = 2000 -eps = 1.0e-8 -0.9900745031063588 768.8164872415223 -0.9851487593098098 768.4283084576181 -0.9802475217013032 768.1060977005807 -0.9753706683595058 767.2558119435964 -0.9705180779696575 765.9556933772616 -0.9656896298205547 765.9546732670716 -0.9608852038015471 765.916972362373 -0.9561046803995493 765.8968677051499 -0.951347940696069 765.6950552715946 -0.9466148663642477 764.905089203069 -0.9419053396659182 764.4527052399019 -0.9372192434486748 764.2180125434794 -0.9325564611429601 763.6254968370496 -0.9279168767591642 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[12, 20] min_atom_separation: 1.5 n_walkers: 200 # Number of walkers in the pool. n_cull: 1 # Number of walkers to remove at each iteration. @@ -25,4 +25,4 @@ params: volume_step_size: 0.5 # Actually volume per atom step size. shear_step_size: 0.2 stretch_step_size: 0.1 - +output: "NS1.out"