Merge branch 'collected-small-changes' of github.com:akohlmey/lammps …

…into collected-small-changes
stanmoore1 · Oct 4, 2024 · 01468e2 · 01468e2
2 parents 6d8529f + 4ee07bc
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diff --git 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
@@ -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