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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8982 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-19 16:02:26 +00:00
parent 0e28d227fe
commit c62169953b
3 changed files with 6 additions and 5 deletions
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7
src/KSPACE/pppm.cpp
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@ -301,11 +301,12 @@ void PPPM::init()
order--; order--;
iteration++; iteration++;
} }
if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
if (!overlap_allowed && cgtmp->ghost_overlap()) if (!overlap_allowed && cgtmp->ghost_overlap())
error->all(FLERR,"PPPM grid stencil extends " error->all(FLERR,"PPPM grid stencil extends "
"beyond nearest neighbor processor"); "beyond nearest neighbor processor");
if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
if (cgtmp) delete cgtmp; if (cgtmp) delete cgtmp;
// adjust g_ewald // adjust g_ewald
@ -566,9 +567,9 @@ void PPPM::compute(int eflag, int vflag)
// extra per-atom energy/virial communication // extra per-atom energy/virial communication
if (evflag_atom) { if (evflag_atom) {
if (differentiation_flag == 1) if (differentiation_flag == 1 && vflag_atom)
cg_peratom->forward_comm(this,FORWARD_AD_PERATOM); cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
else else if (differentiation_flag == 0)
cg_peratom->forward_comm(this,FORWARD_IK_PERATOM); cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
} }

2
src/SHOCK/fix_append_atoms.h
View File

@ -13,7 +13,7 @@
#ifdef FIX_CLASS #ifdef FIX_CLASS
FixStyle(append_atoms,FixAppendAtoms) FixStyle(append/atoms,FixAppendAtoms)
#else #else

2
src/kspace.cpp
View File

@ -369,7 +369,7 @@ void KSpace::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0; else if (strcmp(arg[iarg+1],"ik") == 0) differentiation_flag = 0;
else error->all(FLERR, "Illegal kspace_modify command"); else error->all(FLERR, "Illegal kspace_modify command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"adjust/cutoff") == 0) { } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1; if (strcmp(arg[iarg+1],"yes") == 0) adjust_cutoff_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0; else if (strcmp(arg[iarg+1],"no") == 0) adjust_cutoff_flag = 0;