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Adding in a new slab option for Jeremy Templeton. Invoked by "kspace_modify slab nozforce", which run slab mode with no long-range z forces.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8464 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2012-07-03 17:21:56 +00:00
parent 56ca4db42c
commit 4a0601f875
3 changed files with 17 additions and 13 deletions
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18
src/kspace.cpp
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@ -189,14 +189,18 @@ void KSpace::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"slab") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
slab_volfactor = atof(arg[iarg+1]);
if (strcmp(arg[iarg+1],"nozforce") == 0) {
slabflag = 2;
} else {
slabflag = 1;
slab_volfactor = atof(arg[iarg+1]);
if (slab_volfactor <= 1.0)
error->all(FLERR,"Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0)
error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
"cause unphysical behavior");
}
iarg += 2;
if (slab_volfactor <= 1.0)
error->all(FLERR,"Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0)
error->warning(FLERR,"Kspace_modify slab param < 2.0 may "
"cause unphysical behavior");
slabflag = 1;
} else if (strcmp(arg[iarg],"compute") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) compute_flag = 1;