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Add masses back and change pickle paths

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This commit is contained in:
Steven Ray Anaya
2022-09-16 14:08:19 -06:00
parent 35c4b791f8
commit 1655aba5f3
3 changed files with 10 additions and 3 deletions
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4
examples/mliap/in.mliap.unified.hippynn.Al
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@ -20,9 +20,11 @@ region box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box 1 box create_box 1 box
create_atoms 1 box create_atoms 1 box
mass 1 26.981
# choose potential # choose potential
pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_Al.pt 0 pair_style mliap unified mliap_unified_hippynn_Al.pt 0
pair_coeff * * Al pair_coeff * * Al
# Setup output # Setup output

4
examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh
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@ -20,9 +20,11 @@ region box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box 1 box create_box 1 box
create_atoms 1 box create_atoms 1 box
mass 1 26.981
# choose potential # choose potential
pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_Al_multilayer.pt 1 pair_style mliap unified mliap_unified_hippynn_Al_multilayer.pt 1
pair_coeff * * Al pair_coeff * * Al
# Setup output # Setup output

5
examples/mliap/in.mliap.unified.hippynn.InP
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@ -20,10 +20,13 @@ region box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box 2 box create_box 2 box
create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 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 # choose potential
# Specify MLIAP Unified pair style # Specify MLIAP Unified pair style
pair_style mliap unified ../../../hippynn/examples/mliap_unified_hippynn_InP.pt 0 pair_style mliap unified mliap_unified_hippynn_InP.pt 0
pair_coeff * * In P pair_coeff * * In P
#dump 4 all custom 1 forces.xyz fx fy fz #dump 4 all custom 1 forces.xyz fx fy fz