add test for nm/cut/coul/long

2013-10-03 22:15:33 +02:00
parent 21442a6221
commit c6a486f71a
1 changed files with 35 additions and 0 deletions
--- a/bench-accel/bench_nm_long/in.nm_long
+++ b/bench-accel/bench_nm_long/in.nm_long
@ -0,0 +1,35 @@
+# 3d Lennard-Jones melt
+
+units		real
+atom_style	charge
+
+lattice		fcc 8.0
+region		box block 0 20 0 20 0 20
+
+create_box      2 box
+create_atoms    1 box
+create_atoms    2 box
+group           cation type 1
+group           anion  type 2
+mass            * 1.0 
+displace_atoms  anion move 0.5 0.5 0.5 units lattice 
+
+
+mass		1 20.0
+set       type 1 charge 1.0
+set       type 2 charge -1.0
+
+velocity	all create 3000.0 87287 loop geom
+
+pair_style	nm/cut/coul/long 12.0
+pair_coeff	* * 0.01 5.4 8.0 7.0
+kspace_style    pppm 1.0e-5
+
+neighbor	2.3 bin
+neigh_modify    delay 2 every 1
+
+fix		1 all nve
+
+thermo 10
+
+run		100