diff --git a/python/examples/simple.py b/python/examples/simple.py index 3505f9c707..6009bbbd09 100755 --- a/python/examples/simple.py +++ b/python/examples/simple.py @@ -18,6 +18,7 @@ if len(argv) != 2: infile = sys.argv[1] me = 0 + # uncomment if running in parallel via Pypar #import pypar #me = pypar.rank() @@ -38,12 +39,11 @@ for line in lines: lmp.command(line) # 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