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from hoomd_periodic import simulate
from md_nnps_periodic import MDNNPSSolverPeriodic
import numpy as np
import matplotlib.pyplot as plt
def run_simulations(num_particles, tf, dt):
# run hoomd simulation
simulate(num_particles, dt, tf, log=True)
# run compyle simulation
solver = MDNNPSSolverPeriodic(num_particles)
solver.solve(tf, dt, log_output=True)
solver.write_log('compyle-output.log')
def plot_props(hoomd_fname, comp_fname):
data_hoomd = np.genfromtxt(fname=hoomd_fname, skip_header=True)
data_compyle = np.genfromtxt(fname=comp_fname)
plt.plot(data_hoomd[:,0], data_hoomd[:,1], label="HooMD")
plt.plot(data_hoomd[:,0], data_compyle[:,1], label="Compyle")
plt.xlabel("Timestep")
plt.ylabel("Potential Energy")
plt.legend()
plt.savefig("hoomd_pe.png", dpi=300)
plt.clf()
plt.plot(data_hoomd[:,0], data_hoomd[:,2], label="HooMD")
plt.plot(data_hoomd[:,0], data_compyle[:,2], label="Compyle")
plt.xlabel("Timestep")
plt.ylabel("Kinetic Energy")
plt.legend()
plt.savefig("hoomd_ke.png", dpi=300)
if __name__ == '__main__':
run_simulations(2000, 200, 0.02)
plot_props('hoomd-output.log', 'compyle-output.log')
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