From 4ee07bcdafdeddb31a7842e823f5b2c5e06250db Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 3 Oct 2024 11:54:26 -0600 Subject: [PATCH] Recreate dump file for MS-MEAM due to changes to the code. --- examples/meam/msmeam/README.md | 4 ++-- examples/meam/msmeam/dump.msmeam.bu | 28 ++++++++++++++-------------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/examples/meam/msmeam/README.md b/examples/meam/msmeam/README.md index dbf569d4b3..a21e35aa12 100644 --- a/examples/meam/msmeam/README.md +++ b/examples/meam/msmeam/README.md @@ -1,8 +1,8 @@ -To run Baske's test, do +To run this test, do lmp -in in.msmeam -Then +Then: diff dump.msmeam dump.msmeam.bu diff --git a/examples/meam/msmeam/dump.msmeam.bu b/examples/meam/msmeam/dump.msmeam.bu index 039f630073..45d17a5228 100644 --- a/examples/meam/msmeam/dump.msmeam.bu +++ b/examples/meam/msmeam/dump.msmeam.bu @@ -3,22 +3,22 @@ ITEM: TIMESTEP ITEM: NUMBER OF ATOMS 3 ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 +2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0 ITEM: TIMESTEP 1 ITEM: NUMBER OF ATOMS 3 ITEM: BOX BOUNDS pp pp pp --4 4 --4 4 --4 4 -ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] -1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 -2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 -3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +-4.0000000000000000e+00 4.0000000000000000e+00 +ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] +1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0 +2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0 +3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0