created vashishta/table variant

2016-09-07 11:56:38 -06:00
parent b12ad2cecf
commit 43b05a60c7
7 changed files with 547 additions and 272 deletions
--- a/examples/vashishta/in.indiumphosphide-tabulated
+++ b/examples/vashishta/in.indiumphosphide-tabulated
@ -42,9 +42,8 @@ mass 		2 30.98

 # choose potential

-pair_style	vashishta
+pair_style 	vashishta/table 100000 0.2
 pair_coeff 	* * InP.vashishta In P
-pair_modify     table 16

 # setup neighbor style

--- a/examples/vashishta/in.sio2-tabulated
+++ b/examples/vashishta/in.sio2-tabulated
@ -11,9 +11,8 @@ replicate       4 4 4
 velocity	all create 2000.0 277387 mom yes
 displace_atoms	all move 0.05 0.9 0.4 units box

-pair_style 	vashishta
+pair_style 	vashishta/table 100000 0.2
 pair_coeff	* *  SiO.1990.vashishta Si O
-pair_modify	table 16

 neighbor	0.3 bin
 neigh_modify	delay 10