def nvtw(num_particles, num_procs, num_equil, num_prod, num_hours, dccb_begin, temperature, mu, steps_per, model):
mc = fst.MakeMonteCarlo()
#mc.set(fst.MakeRandomMT19937(fst.args({"seed": "1633373856"})))
beta = 1./temperature
if model == "lj":
mc.add(fst.MakeConfiguration(fst.args({"cubic_box_length": "8",
"particle_type0": fst.install_dir() + "/forcefield/lj.fstprt"})))
mc.add(fst.MakePotential(fst.MakeLennardJones()))
mc.add(fst.MakePotential(fst.MakeLongRangeCorrections()))
elif model == "sqw":
config = fst.MakeConfiguration(fst.args({"cubic_box_length": "8", "particle_type0": fst.install_dir() + "/forcefield/atom.fstprt"}))
config.set_model_param("cutoff", 0, 1.5)
mc.add(config)
mc.add(fst.MakePotential(fst.MakeSquareWell()))
elif model == "spce":
mc.add(fst.MakeConfiguration(fst.args({"cubic_box_length": "20",
"particle_type0": fst.install_dir() + "/forcefield/spce.fstprt"})))
mc.add(fst.MakePotential(fst.MakeEwald(fst.args({"alpha": str(5.6/20),
"kmax_squared": "38"}))))
mc.add(fst.MakePotential(fst.MakeModelTwoBodyFactory(fst.MakeLennardJones(), fst.MakeChargeScreened()),
fst.args({"table_size": "1e6"})))
mc.add(fst.MakePotential(fst.MakeChargeScreenedIntra(), fst.MakeVisitModelBond()))
mc.add(fst.MakePotential(fst.MakeChargeSelf()))
mc.add(fst.MakePotential(fst.MakeLongRangeCorrections()))
beta = 1./fst.kelvin2kJpermol(temperature, mc.configuration())
else:
assert(False) # model not recognized
# fill box with larger temperature and mu
mc.set(fst.MakeThermoParams(fst.args({"beta": "0.01", "chemical_potential": "10"})))
mc.set(fst.MakeMetropolis());
#trial_args = {"particle_type": "0", "site": "0", "reference_index": ref, "num_steps": num_steps}
mc.add(fst.MakeTrialTranslate(fst.args({"tunable_param": "0.1"})))
#mc.add(fst.MakeTrialGrow(fst.ArgsVector([dict({"translate": "true", "tunable_param": "0.1"}, **trial_args)])))
mc.add(fst.MakeTrialAdd(fst.args({"particle_type": "0", "weight": "4"})))
mc.add(fst.MakeTune(fst.args({"steps_per": steps_per})))
mc.add(fst.MakeCheckEnergy(fst.args({"steps_per": steps_per, "tolerance": "0.0001"})))
mc.add(fst.MakeLogAndMovie(fst.args({"steps_per": steps_per,
"file_name": model + str(num_particles)})))
mc.set(fst.MakeCheckpoint(fst.args({"file_name": "checkpoint" + str(num_particles) + ".fst",
"num_hours": str(0.1*num_procs*num_hours),
"num_hours_terminate": str(0.9*num_procs*num_hours)})))
mc.run(fst.MakeRun(fst.args({"until_num_particles": str(num_particles)})))
mc.run(fst.MakeRemoveTrial(fst.args({"name": "TrialAdd"})))
# nvt equilibration at desired temperature
mc.set(fst.MakeThermoParams(fst.args({"beta": str(beta),
"chemical_potential": str(mu)})))
mc.attempt(int((num_particles+1)*num_equil))
mc.run(fst.MakeRemoveModify(fst.args({"name": "Tune"})))
mc.add(fst.MakeTrialTransfer(fst.args({"particle_type": "0", "weight": "4"})))
#mc.add(fst.MakeTrialGrow(fst.ArgsVector([dict({"transfer": "true", "weight": "4"}, **trial_args)])))
mc.set(fst.MakeFlatHistogram(fst.args({
"Macrostate": "MacrostateNumParticles", "width": "1", "max": str(num_particles), "min": str(num_particles),
"Bias": "TransitionMatrix", "min_sweeps": "1"})))
mc.add(fst.MakeEnergy(fst.args({"steps_per_write": steps_per,
"file_name": "en" + str(num_particles) + ".txt"})))
mc.add(fst.MakeCriteriaWriter(fst.args({"steps_per": steps_per,
"file_name": "crit" + str(num_particles) + ".txt"})))
mc.attempt(int((num_particles+1)*num_prod))
"cubic_box_length":
str((args.num / args.density)**(1. / 3.))
})), fst.args({"particle_type": args.data})))
mc.add(fst.MakePotential(fst.MakeLennardJones()))
mc.add(fst.MakePotential(fst.MakeLongRangeCorrections()))
mc.set(fst.MakeThermoParams(fst.args({"beta": str(args.beta)})))
mc.set(fst.MakeMetropolis())
mc.add(
fst.MakeTrialTranslate(
fst.args({
"tunable_param": "0.2",
"tunable_target_acceptance": "0.2"
})))
mc.add(fst.MakeTrialAdd(fst.args({"particle_type": "0"})))
mc.run(fst.MakeRun(fst.args({"until_num_particles": str(args.num)})))
mc.run(fst.MakeRemoveTrial(fst.args({"name": "TrialAdd"})))
steps_per = str(int(1e5))
mc.add(
fst.MakeCheckEnergyAndTune(
fst.args({
"steps_per": steps_per,
"tolerance": "1e-8"
})))
mc.set(
fst.MakeCheckpoint(
fst.args({
"file_name": "checkpoint.fst",
"num_hours": str(0.95 * args.num_hours),
"num_hours_terminate": str(0.95 * args.num_hours)
})))
mc.add(