add support species checking

2019-05-20 22:54:20 -04:00
parent 56cf97e497
commit 38a8c765f0
2 changed files with 54 additions and 31 deletions
--- a/examples/kim/in.kim.simulator-model
+++ b/examples/kim/in.kim.simulator-model
@ -20,16 +20,16 @@ newton          off

 lattice		fcc 4.4300
 region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
+create_box	2 box
 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      * * Ar
+pair_coeff      * * Si Si

-mass		1 39.95
+mass		* 39.95
 velocity	all create 200.0 232345 loop geom

 neighbor	0.3 bin