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Recreate dump file for MS-MEAM due to changes to the code.

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This commit is contained in:
Aidan Thompson
2024-10-03 11:54:26 -06:00
parent a9dd61f62e
commit 4ee07bcdaf
2 changed files with 16 additions and 16 deletions
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4
examples/meam/msmeam/README.md
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@ -1,8 +1,8 @@
To run Baske's test, do To run this test, do
lmp -in in.msmeam lmp -in in.msmeam
Then Then:
diff dump.msmeam dump.msmeam.bu diff dump.msmeam dump.msmeam.bu

24
examples/meam/msmeam/dump.msmeam.bu
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@ -3,22 +3,22 @@ ITEM: TIMESTEP
ITEM: NUMBER OF ATOMS ITEM: NUMBER OF ATOMS
3 3
ITEM: BOX BOUNDS pp pp pp ITEM: BOX BOUNDS pp pp pp
-4 4 -4.0000000000000000e+00 4.0000000000000000e+00
-4 4 -4.0000000000000000e+00 4.0000000000000000e+00
-4 4 -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] 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 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 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -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 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -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 ITEM: TIMESTEP
1 1
ITEM: NUMBER OF ATOMS ITEM: NUMBER OF ATOMS
3 3
ITEM: BOX BOUNDS pp pp pp ITEM: BOX BOUNDS pp pp pp
-4 4 -4.0000000000000000e+00 4.0000000000000000e+00
-4 4 -4.0000000000000000e+00 4.0000000000000000e+00
-4 4 -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] 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 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 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -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 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -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