jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Update example

This commit is contained in:
Richard Berger 2019-09-12 13:53:29 -04:00
parent 69854eab42
commit 34dbcf4f20
1 changed files with 11 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
examples/python/in.fix_python_invoke_neighlist
View File

@ -24,13 +24,17 @@ from lammps import lammps
def post_force_callback(lmp, v):
try:
import os
pid = os.getpid()
pid_prefix = "[{}] ".format(pid)
L = lammps(ptr=lmp)
t = L.extract_global("ntimestep", 0)
print("### POST_FORCE ###", t)
print(pid_prefix, "### POST_FORCE ###", t)
#mylist = L.get_neighlist(0)
mylist = L.find_pair_neighlist("lj/cut", request=0)
print(mylist)
print(pid_prefix, mylist)
nlocal = L.extract_global("nlocal", 0)
nghost = L.extract_global("nghost", 0)
ntypes = L.extract_global("ntypes", 0)
@ -41,18 +45,18 @@ def post_force_callback(lmp, v):
f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3)
for iatom, numneigh, neighs in mylist:
print("- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")
print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")
for jatom in neighs:
if jatom < nlocal:
print(" * ", jatom, x[jatom], v[jatom], f[jatom])
print(pid_prefix, " * ", jatom, x[jatom], v[jatom], f[jatom])
else:
print(" * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
print(pid_prefix, " * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
except Exception as e:
print(e)
"""
fix 1 all nve
fix 3 all python/invoke 1 post_force post_force_callback
fix 3 all python/invoke 50 post_force post_force_callback
#dump id all atom 1 dump.melt
@ -65,4 +69,4 @@ fix 3 all python/invoke 1 post_force post_force_callback
#dump_modify 3 pad 3
thermo 1
run 1
run 100