From 1655aba5f37157c45e2253d216d5ee9d9d2fb33c Mon Sep 17 00:00:00 2001 From: Steven Ray Anaya Date: Fri, 16 Sep 2022 14:08:19 -0600 Subject: [PATCH] Add masses back and change pickle paths --- examples/mliap/in.mliap.unified.hippynn.Al | 4 +++- examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh | 4 +++- examples/mliap/in.mliap.unified.hippynn.InP | 5 ++++- 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/examples/mliap/in.mliap.unified.hippynn.Al b/examples/mliap/in.mliap.unified.hippynn.Al index 18729e2154..2be0af158e 100644 --- a/examples/mliap/in.mliap.unified.hippynn.Al +++ b/examples/mliap/in.mliap.unified.hippynn.Al @@ -20,9 +20,11 @@ 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 ../../../hippynn/examples/mliap_unified_hippynn_Al.pt 0 +pair_style mliap unified mliap_unified_hippynn_Al.pt 0 pair_coeff * * Al # Setup output diff --git a/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh b/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh index 69ac8f199c..923568f25f 100644 --- a/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh +++ b/examples/mliap/in.mliap.unified.hippynn.Al.ghostneigh @@ -20,9 +20,11 @@ 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 ../../../hippynn/examples/mliap_unified_hippynn_Al_multilayer.pt 1 +pair_style mliap unified mliap_unified_hippynn_Al_multilayer.pt 1 pair_coeff * * Al # Setup output diff --git a/examples/mliap/in.mliap.unified.hippynn.InP b/examples/mliap/in.mliap.unified.hippynn.InP index b58c1b99cd..9cdf78e847 100644 --- a/examples/mliap/in.mliap.unified.hippynn.InP +++ b/examples/mliap/in.mliap.unified.hippynn.InP @@ -20,10 +20,13 @@ 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 ../../../hippynn/examples/mliap_unified_hippynn_InP.pt 0 +pair_style mliap unified mliap_unified_hippynn_InP.pt 0 pair_coeff * * In P #dump 4 all custom 1 forces.xyz fx fy fz