in.simple-001.py
775e8f3cc8f5lammm-master-deprecated

in.simple-001.py
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			#!/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])