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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15819 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-10-27 14:29:02 +00:00
parent 7a13d54a0d
commit 21887831ff
1 changed files with 14 additions and 12 deletions
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26
python/examples/simple.py
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@ -13,6 +13,8 @@
from __future__ import print_function
import sys
import numpy as np
import ctypes
# parse command line
@ -57,32 +59,32 @@ x[0] += epsilon
lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1");
# extract force on single atom
# extract force on single atom two different ways
f = lmp.extract_atom("f",3)
print("F",f)
print("Force on 1 atom via extract_atom: ",f[0][0])
fx = lmp.extract_variable("fx","all",1)
print("FX",fx)
print("Force on 1 atom via extract_variable:",fx[0])
# use commands_list() to invoke more commands
# use commands_string() and commands_list() to invoke more commands
#strtwo = ["run 10","run 20"]
#lmp.commands_list(strtwo)
#lmp.commands_list(strtwo)
strtwo = "run 10\nrun 20"
lmp.commands_string(strtwo)
cmds = ["run 10","run 20"]
lmp.commands_list(cmds)
# delete all atoms
# create_atoms() to create new ones with old coords, vels
# initial thermo should be same as step 20
#natoms = lmp.get_natoms()
#type = natoms*[1]
natoms = lmp.get_natoms()
type = natoms*[1]
#lmp.command("delete_atoms group all");
#lmp.create_atoms(natoms,None,type,x,v);
#lmp.command("run 10");
lmp.command("delete_atoms group all");
lmp.create_atoms(natoms,None,type,x,v);
lmp.command("run 10");
# uncomment if running in parallel via Pypar
#print("Proc %d out of %d procs has" % (me,nprocs), lmp)