in.fix_python
No OneTemporary
Actions

Subscribers

None

File Metadata

	# 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