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# Python function that implements a loop of short runs
# calls back to LAMMPS via "lmp" instance
# lammps() must be called with ptr=lmpptr for this to work
from __future__ import print_function
def loop(N,cut0,thresh,lmpptr):
print("LOOP ARGS",N,cut0,thresh,lmpptr)
from lammps import lammps
lmp = lammps(ptr=lmpptr)
natoms = lmp.get_natoms()
try:
for i in range(N):
cut = cut0 + i*0.1
lmp.set_variable("cut",cut) # set a variable in LAMMPS
lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
lmp.command("pair_coeff * * 1.0 1.0") # ditto
lmp.command("run 10") # ditto
pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
print("PE",pe/natoms,thresh)
if pe/natoms < thresh: return
except Exception as e:
print("LOOP error:", e)
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