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multiscale
lammps
Commits
cdde51d8
Commit
cdde51d8
authored
6 years ago
by
Rene Halver
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fixed example so that P3M also works, changed tolerance type in the FMM example
parent
a944d1c9
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examples/USER/scafacos/data.NaCl
+11
-11
11 additions, 11 deletions
examples/USER/scafacos/data.NaCl
examples/USER/scafacos/in.scafacos.fmm
+1
-1
1 addition, 1 deletion
examples/USER/scafacos/in.scafacos.fmm
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12 deletions
examples/USER/scafacos/data.NaCl
+
11
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11
View file @
cdde51d8
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@@ -4,9 +4,9 @@ LAMMPS Description
2 atom types
0
2
xlo xhi
0
2
ylo yhi
0
2
zlo zhi
0
1
xlo xhi
0
1
ylo yhi
0
1
zlo zhi
Masses
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@@ -15,11 +15,11 @@ Masses
Atoms
1 2 1 0
0 0
2 1 -1
1 0 0
3 1 -1 0
1 0
4 2 1
1 1 0
5 1 -1 0
0 1
6 2 1
1 0 1
7 2 1 0
1 1
8 1 -1
1 1 1
1 2 1 0
.25 0.25 0.25
2 1 -1
0.75 0.25 0.25
3 1 -1 0
.25 0.75 0.25
4 2 1
0.75 0.75 0.25
5 1 -1 0
.25 0.25 0.75
6 2 1
0.75 0.25 0.75
7 2 1 0
.25 0.75 0.75
8 1 -1
0.75 0.75 0.75
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examples/USER/scafacos/in.scafacos.fmm
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cdde51d8
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@@ -29,7 +29,7 @@ pair_coeff * *
#fix 2 all scafacos p3m tolerance field 0.001
kspace_style scafacos fmm 0.001
kspace_modify scafacos tolerance energy
_rel
kspace_modify scafacos tolerance energy
timestep 0.005
thermo 10
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