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import sys
import numpy as np
from timeit import default_timer as timer
from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
from library import Argon
setup = MoleculeCollection()
setup.potential(LennardJones(39.948, 0.3395, 0.971))
for x in range(10):
for y in range(10):
for z in range(10):
setup.add(Argon, (0.2+0.5*x,0.2+0.5*y,0.2+0.5*z))
setup.domain_size = 5
setup.tau = 0.0005
setup.cutoff = 0.3395*2.5
setup.target_temperature = 300
setup.max_lennard_jones = 2000
setup.max_coulomb = 2000
setup.statistics_step = 100
setup.neighborhood_step = int(sys.argv[1]) if len(sys.argv) == 2 else 100
simulation = Simulation(setup, opengl = False)
simulation.setup()
simulation.verbose = True
neighborhood_sizes = [ ]
start = timer()
for i in range(10000):
simulation.evolve()
if i % setup.statistics_step == 0:
neighborhood_sizes.append(simulation.get_neighborhood_characteristics()[1])
duration = timer() - start
updates_per_second = 10000 / duration
print(f"{setup.neighborhood_step}, {updates_per_second:.2f}, {np.max(neighborhood_sizes):.2f}")
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