added examples/threebody, fix reaxc/speceies/kk

examples/threebody/in.threebody

@@ -0,0 +1,116 @@
+# Simple regression tests for threebody potentials
+
+# NOTE: These are not intended to represent real materials
+
+units           metal
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+atom_modify	sort 0 0.0
+
+# temperature
+
+variable t equal 1800.0
+
+# cubic diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a               &
+                a1 1.0 0.0 0.0          &
+                a2 0.0 1.0 0.0          &
+                a3 0.0 0.0 1.0          &
+                basis 0.0 0.0 0.0       &
+                basis 0.0 0.5 0.5       &
+                basis 0.5 0.0 0.5       &
+                basis 0.5 0.5 0.0       &
+                basis 0.25 0.25 0.25    &
+                basis 0.25 0.75 0.75    &
+                basis 0.75 0.25 0.75    &
+                basis 0.75 0.75 0.25
+
+region          myreg block     0 4 &
+                                0 4 &
+                                0 4
+
+create_box      8 myreg
+create_atoms    1 region myreg &
+		basis 1 1  &
+		basis 2 2  &
+		basis 3 3  &
+		basis 4 4  &
+		basis 5 5  &
+		basis 6 6  &
+		basis 7 7  &
+		basis 8 8
+
+mass            *       28.06
+
+velocity 	all create $t 5287287 mom yes rot yes dist gaussian
+
+# Equilibrate using Stillinger-Weber model for silicon
+
+pair_style      sw
+pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+write_restart	restart.equil
+
+# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
+
+clear
+read_restart	restart.equil
+
+pair_style      sw
+pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+# Test Vashishta model for In/P
+
+clear
+read_restart	restart.equil
+
+pair_style      vashishta
+pair_coeff 	* * InP.vashishta In In In In P P P P
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+# Test Tersoff model for B/N/C 
+
+clear
+read_restart	restart.equil
+
+variable	fac equal 0.6
+change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+
+pair_style      tersoff
+pair_coeff 	* * BNC.tersoff N N N C B B C B
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+