update input example scripts for pair_kim (fcec1498) · Commits · 郑智淋 / lammps

examples/kim/in.kim.lj.lmp→examples/kim/in.kim.lj.lmp.newton-off

+1 −1

Original line number	Diff line number	Diff line
		@@ -20,7 +20,7 @@ create_atoms 1 box
		pair_style lj/cut 8.1500
		pair_coeff 1 1 0.0104 3.4000

		#pair_style kim KIMvirial LennardJones_Ar
		#pair_style kim LennardJones_Ar
		#pair_coeff * * Ar

		mass 1 39.95

+1 −1

Original line number	Diff line number	Diff line
		@@ -20,7 +20,7 @@ create_atoms 1 box
		pair_style lj/cut 8.1500
		pair_coeff 1 1 0.0104 3.4000

		#pair_style kim KIMvirial LennardJones_Ar
		#pair_style kim LennardJones_Ar
		#pair_coeff * * Ar

		mass 1 39.95

+1 −1

Original line number	Diff line number	Diff line
		@@ -26,7 +26,7 @@ create_atoms 1 box
		#pair_style lj/cut 8.1500
		#pair_coeff 1 1 0.0104 3.4000

		pair_style kim KIMvirial LennardJones_Ar
		pair_style kim LennardJones_Ar
		pair_coeff * * Ar

		mass 1 39.95

0 → 100644

+41 −0

Original line number	Diff line number	Diff line
		# 3d Lennard-Jones melt
		#
		# This example requires that the example models provided with
		# the kim-api package are installed. see the ./lib/kim/README or
		# ./lib/kim/Install.py files for details on how to install these
		# example models.
		#

		variable x index 1
		variable y index 1
		variable z index 1

		variable xx equal 20*$x
		variable yy equal 20*$y
		variable zz equal 20*$z

		units metal
		atom_style atomic
		newton on

		lattice fcc 4.4300
		region box block 0 ${xx} 0 ${yy} 0 ${zz}
		create_box 1 box
		create_atoms 1 box

		#pair_style lj/cut 8.1500
		#pair_coeff 1 1 0.0104 3.4000

		pair_style kim LennardJones_Ar
		pair_coeff * * Ar

		mass 1 39.95
		velocity all create 200.0 232345 loop geom

		neighbor 0.3 bin
		neigh_modify delay 0 every 1 check yes

		fix 1 all nve
		#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

		run 100