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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--;
iteration++;
}
if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
if (!overlap_allowed && cgtmp->ghost_overlap())
error->all(FLERR,"PPPM grid stencil extends "
"beyond nearest neighbor processor");
if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
if (cgtmp) delete cgtmp;
// adjust g_ewald
@ -566,9 +567,9 @@ void PPPM::compute(int eflag, int vflag)
// extra per-atom energy/virial communication
if (evflag_atom) {
if (differentiation_flag == 1)
if (differentiation_flag == 1 && vflag_atom)
cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
else
else if (differentiation_flag == 0)
cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
}