1#!/usr/bin/env python -i
2# preceeding line should have path for Python on your machine
3
4# viz_atomeye.py
5# Purpose: viz running LIGGGHTS simulation via AtomEye
6# Syntax:  viz_atomeye.py in.liggghts Nfreq Nsteps
7#          in.liggghts = LIGGGHTS input script
8#          Nfreq = dump and viz shapshot every this many steps
9#          Nsteps = run for this many steps
10
11import sys,os
12
13# set this to point to AtomEye version 3 executable
14# first line if want AtomEye output to screen, 2nd line to file
15#ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530"
16ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530 > atomeye.out"
17
18# parse command line
19
20argv = sys.argv
21if len(argv) != 4:
22  print "Syntax: viz_atomeye.py in.liggghts Nfreq Nsteps"
23  sys.exit()
24
25infile = sys.argv[1]
26nfreq = int(sys.argv[2])
27nsteps = int(sys.argv[3])
28
29me = 0
30# uncomment if running in parallel via Pypar
31#import pypar
32#me = pypar.rank()
33#nprocs = pypar.size()
34
35from liggghts import liggghts
36lmp = liggghts()
37
38# run infile all at once
39# assumed to have no run command in it
40# dump a file in extended CFG format for AtomEye
41
42lmp.file(infile)
43lmp.command("thermo %d" % nfreq)
44lmp.command("dump python all cfg %d tmp.cfg.* id type xs ys zs" % nfreq)
45
46# initial 0-step run to generate dump file and image
47
48lmp.command("run 0 pre yes post no")
49ntimestep = 0
50
51# wrapper on GL window via Pizza.py gl tool
52# just proc 0 handles reading of dump file and viz
53
54if me == 0:
55  a = os.popen(ATOMEYE3,'w')
56  a.write("load_config tmp.cfg.0\n")
57  a.flush()
58
59# run nfreq steps at a time w/out pre/post, read dump snapshot, display it
60
61while ntimestep < nsteps:
62  lmp.command("run %d pre no post no" % nfreq)
63  ntimestep += nfreq
64  if me == 0:
65    a.write("load_config tmp.cfg.%d\n" % ntimestep)
66    a.flush()
67
68lmp.command("run 0 pre no post yes")
69
70# uncomment if running in parallel via Pypar
71#print "Proc %d out of %d procs has" % (me,nprocs), lmp
72#pypar.finalize()
73