Update InP example scripts

examples/mliap/InP.hippynn.mliap.unified

@@ -1,5 +0,0 @@
-# Definition of HIPNN potential
- 
-# Specify MLIAP Unified pair style
-pair_style mliap unified mliap_unified_hippynn_InP.pkl
-pair_coeff * * In P

examples/mliap/in.mliap.unified.hippynn.InP

@@ -25,7 +25,9 @@ mass 2 30.98
 
 # choose potential
 
-include InP.hippynn.mliap.unified
+# Specify MLIAP Unified pair style
+pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_InP.pkl
+pair_coeff * * In P
 
 #dump 4 all custom 1 forces.xyz fx fy fz
 

examples/mliap/in.mliap.unified.hippynn.InP.ghostneigh

@@ -0,0 +1,60 @@
+# Demonstrate MLIAP interface to HIPNN InP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 5.83
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         diamond $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      2 box
+create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+# Specify MLIAP Unified pair style
+pair_style mliap unified ghostneigh ../../../hippynn/examples/mliap_unified_hippynn_InP.pkl
+pair_coeff * * In P
+
+#dump 4 all custom 1 forces.xyz fx fy fz
+
+#dump		3 all movie 1 movie.mpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+
+# Setup output
+
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+variable ninteractions equal 2
+variable cutdist equal 7.5
+variable skin equal 1.0
+variable commcut equal (${ninteractions}*${cutdist})+${skin}
+
+timestep 0.5e-3
+neighbor ${skin} bin
+neigh_modify once no every 1 delay 0 check yes
+comm_modify cutoff ${commcut}
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}