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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8630 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-13 22:13:06 +00:00
parent c98a5d4149
commit 6f4f134d4d
1 changed files with 3 additions and 3 deletions
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6
python/examples/simple.py
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@ -18,6 +18,7 @@ if len(argv) != 2:
infile = sys.argv[1] infile = sys.argv[1]
me = 0 me = 0
# uncomment if running in parallel via Pypar # uncomment if running in parallel via Pypar
#import pypar #import pypar
#me = pypar.rank() #me = pypar.rank()
@ -38,12 +39,11 @@ for line in lines: lmp.command(line)
# run a single step with changed coords # run a single step with changed coords
lmp.command("run 10") lmp.command("run 10")
x = lmp.get_coords() x = lmp.gather_atoms("x",1,3)
epsilon = 0.1 epsilon = 0.1
x[0] += epsilon x[0] += epsilon
lmp.put_coords(x) lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1"); lmp.command("run 1");
lmp.command("run 1")
# uncomment if running in parallel via Pypar # uncomment if running in parallel via Pypar
#print "Proc %d out of %d procs has" % (me,nprocs), lmp #print "Proc %d out of %d procs has" % (me,nprocs), lmp