def test_change_potential(self):
L = PyLammps()
L.file(IncludeTests.ATOMS_SETUP_FILE)
# set non-bonded potential
L.pair_style('lj/cut', 5.0)
L.pair_coeff(1, 1, 1.0, 1.0)
# set different non-bonded potential
L.velocity('all create', 1.0, 54321, 'mom no rot no')
# import time integration setting from include file
L.file(IncludeTests.VERLET_CONFIG_FILE)
L.minimize(1.0e-10, 1.0e-10, 100, 1000)
L.reset_timestep(0) # set timestep counter to zero
L.thermo(10) # thermo output every 10 steps
L.run(100, 'post no')
# continue run with different potential
L.pair_style('morse', 5.0)
L.pair_coeff(1, 1, 1.0, 5.0, 1.12)
L.run(100)
def test_morse_potential(self):
L = PyLammps()
L.file(IncludeTests.ATOMS_SETUP_FILE)
# set different non-bonded potential
L.pair_style('morse', 5.0)
L.pair_coeff(1, 1, 1.0, 5.0, 1.12)
L.velocity('all create', 1.0, 54321, 'mom no rot no')
# import time integration setting from include file
L.file(IncludeTests.VERLET_CONFIG_FILE)
L.thermo(10) # thermo output every 10 steps
L.run(100)
def test_run_post_no_pre_no(self):
L = PyLammps()
L.file(IncludeTests.ATOMS_SETUP_FILE)
# set non-bonded potential
L.pair_style('lj/cut', 5.0)
L.pair_coeff(1, 1, 1.0, 1.0)
# set different non-bonded potential
L.velocity('all create', 1.0, 54321, 'mom no rot no')
# import time integration setting from include file
L.file(IncludeTests.VERLET_CONFIG_FILE)
L.minimize(1.0e-10, 1.0e-10, 100, 1000)
L.reset_timestep(0) # set timestep counter to zero
L.thermo(10) # thermo output every 10 steps
L.run(100, 'post no') # don't print post run information
L.run(100, 'pre no') # don't to pre-run preparation (not needed, if no change)
#!/usr/bin/env python
from mpi4py import MPI
from lammps import PyLammps
L = PyLammps()
L.file("in.melt")
if MPI.COMM_WORLD.rank == 0:
print("Potential energy: ", L.eval("pe"))
MPI.Finalize()
def run_lammps(lammps_in: str, output: str):
Lbin = PyLammps(cmdargs=["-l", output])
Lbin.file(lammps_in)
from mpi4py import MPI
from lammps import PyLammps
L = PyLammps()
L.file('in.melt')
if MPI.COMM_WORLD.rank == 0:
pe = L.eval("pe")
print("Potential Energy:", pe)
#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""
Created on Tue Jul 3 18:16:59 2018
This is usefull to perform the widom calculation
@author: simon
"""
from lammps import PyLammps
from lammps import IPyLammps
L = PyLammps()
Li = IPyLammps
L.file("in.melt") #Reads and runs a lammps script
Li.file("in.melt")
#print("Potential energy: ", L.eval("pe"))
#L.region("box block", 0, 10, 0, 5, -0.5, 0.5)
#L.write_script("input.lmp") #Writes the session to another file
from mpi4py import MPI
from lammps import PyLammps
L = PyLammps()
L.file('in.melt')
if MPI.COMM_WORLD.rank == 0:
pe = L.eval("pe")
print("Potential Energy:", pe)
