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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15811 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-10-25 22:49:56 +00:00
parent f092df34d4
commit 0fd26f7b9d
5 changed files with 224 additions and 52 deletions
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22
python/examples/simple.py
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@ -51,17 +51,39 @@ for line in lines: lmp.command(line)
lmp.command("run 10")
x = lmp.gather_atoms("x",1,3)
v = lmp.gather_atoms("v",1,3)
epsilon = 0.1
x[0] += epsilon
lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1");
# extract force on single atom
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
#strtwo = ["run 10","run 20"]
#lmp.commands_list(strtwo)
#lmp.commands_list(strtwo)
# 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]
#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)
#pypar.finalize()