jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

fixed example so that P3M also works, changed tolerance type in the FMM example

This commit is contained in:
Rene Halver 2018-08-07 14:29:04 -06:00
parent a944d1c913
commit cdde51d8af
2 changed files with 12 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
examples/USER/scafacos/data.NaCl
View File

@ -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
@ -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

2
examples/USER/scafacos/in.scafacos.fmm
View File

@ -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