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in.simple-001.py
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Tue, Sep 17, 23:41

in.simple-001.py

#!/usr/bin/env python -i
from __future__ import print_function
infile = 'in.simple'
me = 0
from lammps import lammps
lmp = lammps()
# 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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