in.fix_python
09f3b687f7d7lammm-devel

in.fix_python
View Options

			# 3d Lennard-Jones melt

			units lj
			atom_style atomic

			lattice fcc 0.8442
			region box block 0 10 0 10 0 10
			create_box 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create 3.0 87287

			pair_style lj/cut 2.5
			pair_coeff 1 1 1.0 1.0 2.5

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			python end_of_step_callback here """
			from __future__ import print_function
			from lammps import lammps

			def end_of_step_callback(lmp):
			L = lammps(ptr=lmp)
			t = L.extract_global("ntimestep", 0)
			print("### END OF STEP ###", t)

			def post_force_callback(lmp, v):
			L = lammps(ptr=lmp)
			t = L.extract_global("ntimestep", 0)
			print("### POST_FORCE ###", t)
			"""

			fix 1 all nve
			fix 2 all python 50 end_of_step end_of_step_callback
			fix 3 all python 50 post_force post_force_callback

			#dump id all atom 50 dump.melt

			#dump 2 all image 25 image.*.jpg type type &
			# axes yes 0.8 0.02 view 60 -30
			#dump_modify 2 pad 3

			#dump 3 all movie 25 movie.mpg type type &
			# axes yes 0.8 0.02 view 60 -30
			#dump_modify 3 pad 3

			thermo 50
			run 250