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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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24
src/finish.cpp
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@ -19,6 +19,8 @@
#include "timer.h"
#include "universe.h"
#include "atom.h"
#include "atom_vec.h"
#include "molecule.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
@ -608,10 +610,26 @@ void Finish::end(int flag)
int nspec;
double nspec_all;
if (atom->molecular) {
nspec = 0;
if (atom->molecular == 1) {
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) nspec += atom->nspecial[i][2];
nspec = 0;
for (i = 0; i < nlocal; i++) nspec += nspecial[i][2];
tmp = nspec;
MPI_Allreduce(&tmp,&nspec_all,1,MPI_DOUBLE,MPI_SUM,world);
} else if (atom->molecular == 2) {
Molecule **onemols = atom->avec->onemols;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
int nlocal = atom->nlocal;
int imol,iatom;
nspec = 0;
for (i = 0; i < nlocal; i++) {
if (molindex[i] < 0) continue;
imol = molindex[i];
iatom = molatom[i];
nspec += onemols[imol]->nspecial[iatom][2];
}
tmp = nspec;
MPI_Allreduce(&tmp,&nspec_all,1,MPI_DOUBLE,MPI_SUM,world);
}