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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-04 19:12:58 +00:00
parent f3300e9536
commit d5aa03447b
27 changed files with 580 additions and 487 deletions
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21
src/replicate.cpp
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@ -13,7 +13,9 @@
#include "stdlib.h"
#include "string.h"
#include "stdint.h"
#include "replicate.h"
#include "lmptype.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_hybrid.h"
@ -27,7 +29,6 @@
using namespace LAMMPS_NS;
#define LB_FACTOR 1.1
#define MAXATOMS 0x7FFFFFFF
#define EPSILON 1.0e-6
#define MIN(a,b) ((a) < (b) ? (a) : (b))
@ -129,16 +130,16 @@ 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 > MAXATOMS) atom->tag_enable = 0;
if (rep*old->natoms > MAXINT32) 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 > MAXATOMS || rep*old->nbonds > MAXATOMS ||
rep*old->nangles > MAXATOMS || rep*old->ndihedrals > MAXATOMS ||
rep*old->nimpropers > MAXATOMS)
if (rep*old->natoms > MAXINT32 || rep*old->nbonds > MAXINT32 ||
rep*old->nangles > MAXINT32 || rep*old->ndihedrals > MAXINT32 ||
rep*old->nimpropers > MAXINT32)
error->all("Too big a problem to replicate with molecular atom style");
}
@ -363,13 +364,13 @@ void Replicate::command(int narg, char **arg)
// check that all atoms were assigned to procs
double natoms;
double rlocal = atom->nlocal;
MPI_Allreduce(&rlocal,&natoms,1,MPI_DOUBLE,MPI_SUM,world);
bigint natoms;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen," %.15g atoms\n",natoms);
if (logfile) fprintf(logfile," %.15g atoms\n",natoms);
if (screen) fprintf(screen," %lu atoms\n",natoms);
if (logfile) fprintf(logfile," %lu atoms\n",natoms);
}
if (natoms != atom->natoms)