update input example scripts for pair_kim

This commit is contained in:
Ryan S. Elliott
2018-07-11 10:34:07 -07:00
parent 90a9b7ccd1
commit fcec1498e3
4 changed files with 44 additions and 3 deletions

View File

@ -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

View File

@ -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

View File

@ -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

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@ -0,0 +1,41 @@
# 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