ret_steps = int((ret - start) / strain_rate)
box.mdsim.deform(ret_steps,
timestep, [['x', ret]],
0.29,
reset=False,
dump=dmp,
description="Deformation to {ret}")
box.mdsim.equilibrate(equib,
timestep,
0.29,
'npt',
scale=False,
pdamp=0.1,
output_steps=100,
dump=dmp)
fsteps = int((end - start) / strain_rate)
box.mdsim.deform(fsteps,
timestep, [['x', end]],
0.29,
reset=False,
dump=dmp,
description="Final deformation to {end}")
box.mdsim.run(folder=f"dataset-{ret}",
lammps_path="~/Research/lammps/src/lmp_mpi",
mpi=10)
box.reset(keep_types=True)
'langevin',
scale=False,
output_steps=100,
dump=dmp)
# box.mdsim.run(folder="serial_test") # Total wall time: 0:00:36
box.mdsim.run(folder="parallel_test1",
lammps_path="~/Research/lammps/src/lmp_mpi",
mpi=3) # Total wall time: 0:00:16
# box.mdsim.run(folder="parallel_test2", lammps_path="~/Research/lammps/src/lmp_mpi", mpi=5) # Total wall time: 0:00:12
# box.mdsim.run(folder="parallel_test3", lammps_path="~/Research/lammps/src/lmp_mpi", mpi=7) # Total wall time: 0:00:12
# box.mdsim.run(folder="parallel_test4", lammps_path="~/Research/lammps/src/lmp_mpi", mpi=10) # Total wall time: 0:00:10
# box.mdsim.run(folder="parallel_test5", lammps_path="~/Research/lammps/src/lmp_mpi", mpi=15) # Total wall time: 0:00:10
if double == True:
box.reset()
# Atom interactions
# TYPES
box.interactions.newType("a", 1.0, (1.0, 0.2, 1.5))
box.interactions.newType("b", 0.5, (1.0, 1.0, 1.5),
('a,b', (1.0, 0.2, 1.5)))
for i in range(3):
box.uniform_chain(size,
rw_kval,
rw_cutoff,
rw_epsilon,
rw_sigma,
copolymer,