Update Al example script, add ghostneigh example

examples/mliap/in.mliap.unified.hippynn.Al

@@ -24,7 +24,7 @@ mass 1 26.981
 
 # choose potential
 
-pair_style	mliap unified mliap_unified_hippynn_Al.pkl
+pair_style	mliap unified ../../../hippynn/examples/mliap_unified_hippynn_Al.pkl
 pair_coeff	* * Al
 
 # Setup output

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

@@ -0,0 +1,62 @@
+# Demonstrate MLIAP interface to HIPNN Al potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 4.05
+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         fcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 26.981
+
+# choose potential
+
+pair_style	mliap unified ghostneigh ../../../hippynn/examples/mliap_unified_hippynn_Al.pkl
+pair_coeff	* * Al
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+variable ninteractions equal 2
+variable cutdist equal 7.5
+variable skin equal 1.0
+variable commcut equal (${ninteractions}*${cutdist})+${skin}
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+comm_modify cutoff ${commcut}
+
+#dump 4 all custom 1 forces.xyz fx fy fz
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+