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in.simple-002.py
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Wed, Jul 31, 16:29

in.simple-002.py

#!/usr/bin/env python -i
# preceeding line should have path for Python on your machine
# simple.py
# Purpose: mimic operation of couple/simple/simple.cpp via Python
# Syntax: simple.py in.lammps
# in.lammps = LAMMPS input script
from __future__ import print_function
import sys
infile = 'in.simple'
me = 0
from lammps import lammps
lmp = lammps(cmdargs=sys.argv[1:])
# run infile one line at a time
lines = open(infile,'r').readlines()
for line in lines: lmp.command(line)
lmp.command("run 10")
x = lmp.gather_atoms("x",1,3)
epsilon = 0.1
x[0] += epsilon
lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1");
f = lmp.extract_atom("f",3)
print ("Force on 1 atom via extract_atom: ",f[0][0])
fx = lmp.extract_variable("fx","all",1)
print ("Force on 1 atom via extract_variable:",fx[0])

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