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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5498 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-06 23:23:37 +00:00
parent 3cd5ef56fc
commit 01db59bea3
23 changed files with 83 additions and 54 deletions
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10
src/replicate.cpp
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@ -129,16 +129,16 @@ void Replicate::command(int narg, char **arg)
// if molecular, N/Nbonds/etc cannot be > 2^31 else tags/counts invalid
double rep = nrep;
if (rep*old->natoms > MAXINT32) atom->tag_enable = 0;
if (rep*old->natoms > MAXSMALLINT) atom->tag_enable = 0;
if (atom->tag_enable == 0)
for (int i = 0; i < atom->nlocal; i++)
atom->tag[i] = 0;
if (atom->molecular) {
if (rep*old->natoms > MAXINT32 || rep*old->nbonds > MAXINT32 ||
rep*old->nangles > MAXINT32 || rep*old->ndihedrals > MAXINT32 ||
rep*old->nimpropers > MAXINT32)
if (rep*old->natoms > MAXBIGINT || rep*old->nbonds > MAXBIGINT ||
rep*old->nangles > MAXBIGINT || rep*old->ndihedrals > MAXBIGINT ||
rep*old->nimpropers > MAXBIGINT)
error->all("Too big a problem to replicate with molecular atom style");
}
@ -365,7 +365,7 @@ void Replicate::command(int narg, char **arg)
bigint natoms;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen," %lu atoms\n",natoms);