Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/python/examples/viz.py
c2ac3c93c316lammm-master-deprecated

Last Change
Raw File

viz.py
View Options

#!/usr/local/bin/python -i
# preceeding line should have path for Python on your machine
# viz.py
# Purpose: viz running LAMMPS simulation via GL tool in Pizza.py
# Syntax: viz.py in.lammps Nfreq Nsteps
# in.lammps = LAMMPS input script
# Nfreq = dump and viz shapshot every this many steps
# Nsteps = run for this many steps
import sys
sys.path.append("./pizza")
# parse command line
argv = sys.argv
if len(argv) != 4:
print "Syntax: viz.py in.lammps Nfreq Nsteps"
sys.exit()
infile = sys.argv[1]
nfreq = int(sys.argv[2])
nsteps = int(sys.argv[3])
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 all at once
# assumed to have no run command in it
lmp.file(infile)
lmp.command("thermo %d" % nfreq)
lmp.command("dump python all atom %d tmp.dump" % nfreq)
# initial 0-step run to generate dump file and image
lmp.command("run 0 pre yes post no")
ntimestep = 0
# wrapper on GL window via Pizza.py gl tool
# just proc 0 handles reading of dump file and viz
if me == 0:
import Tkinter
tkroot = Tkinter.Tk()
tkroot.withdraw()
from dump import dump
from gl import gl
d = dump("tmp.dump",0)
g = gl(d)
d.next()
d.unscale()
g.zoom(1)
g.shift(0,0)
g.rotate(0,270)
g.q(10)
g.box(1)
g.show(ntimestep)
# run nfreq steps at a time w/out pre/post, read dump snapshot, display it
while ntimestep < nsteps:
lmp.command("run %d pre no post no" % nfreq)
ntimestep += nfreq
if me == 0:
d.next()
d.unscale()
g.show(ntimestep)
lmp.command("run 0 pre no post yes")
# uncomment if running in parallel via Pypar
#print "Proc %d out of %d procs has" % (me,nprocs), lmp
#pypar.finalize()
c4science · Help