diff --git a/python/examples/simple.py b/python/examples/simple.py index 3505f9c70..6009bbbd0 100755 --- a/python/examples/simple.py +++ b/python/examples/simple.py @@ -1,50 +1,50 @@ #!/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.get_coords() +x = lmp.gather_atoms("x",1,3) epsilon = 0.1 x[0] += epsilon -lmp.put_coords(x) +lmp.scatter_atoms("x",1,3,x) lmp.command("run 1"); -lmp.command("run 1") # uncomment if running in parallel via Pypar #print "Proc %d out of %d procs has" % (me,nprocs), lmp #pypar.finalize()