add new 'kim_style' command as front end for KIM simulator (and regular) models

2019-05-24 10:23:26 -04:00
parent 1e2ceb88da
commit ce46d52c8a
7 changed files with 600 additions and 5 deletions
--- a/examples/kim/in.kim.simulator-model
+++ b/examples/kim/in.kim.simulator-model
@ -16,7 +16,6 @@ variable	zz equal 20*$z

 units		metal
 atom_style	atomic
-newton          off

 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
@ -26,8 +25,7 @@ create_atoms	1 box
 #pair_style	lj/cut 8.1500
 #pair_coeff	1 1 0.0104 3.4000

-pair_style      kim ex_sim_model_Si_mod_tersoff
-pair_coeff      * * Si Si
+kim_style   define  ex_sim_model_Si_mod_tersoff Si Si

 mass		* 39.95
 velocity	all create 200.0 232345 loop geom