simple.py
No OneTemporary
Actions

Subscribers

None

File Metadata

	#!/usr/local/bin/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

	import sys

	# parse command line

	argv = sys.argv
	if len(argv) != 2:
	print "Syntax: simple.py in.lammps"
	sys.exit()

	infile = sys.argv[1]

	me = 0

	# uncomment if running in parallel via Pypar
	#import pypar
	#me = pypar.rank()
	#nprocs = pypar.size()

	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)

	# run 10 more steps
	# get coords from LAMMPS
	# change coords of 1st atom
	# put coords back into LAMMPS
	# run a single step with changed coords

	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");

	# uncomment if running in parallel via Pypar
	#print "Proc %d out of %d procs has" % (me,nprocs), lmp
	#pypar.finalize()