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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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16
src/create_atoms.cpp
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@ -15,6 +15,7 @@
#include "stdlib.h"
#include "string.h"
#include "create_atoms.h"
#include "lmptype.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
@ -28,7 +29,6 @@
using namespace LAMMPS_NS;
#define MAXATOMS 0x7FFFFFFF
#define BIG 1.0e30
#define EPSILON 1.0e-6
@ -145,7 +145,7 @@ void CreateAtoms::command(int narg, char **arg)
// add atoms
double natoms_previous = atom->natoms;
bigint natoms_previous = atom->natoms;
int nlocal_previous = atom->nlocal;
if (style == SINGLE) add_single();
@ -168,16 +168,16 @@ void CreateAtoms::command(int narg, char **arg)
// new total # of atoms
double rlocal = atom->nlocal;
MPI_Allreduce(&rlocal,&atom->natoms,1,MPI_DOUBLE,MPI_SUM,world);
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
// print status
if (comm->me == 0) {
if (screen)
fprintf(screen,"Created %.15g atoms\n",atom->natoms-natoms_previous);
fprintf(screen,"Created %lu atoms\n",atom->natoms-natoms_previous);
if (logfile)
fprintf(logfile,"Created %.15g atoms\n",atom->natoms-natoms_previous);
fprintf(logfile,"Created %lu atoms\n",atom->natoms-natoms_previous);
}
// reset simulation now that more atoms are defined
@ -185,8 +185,8 @@ void CreateAtoms::command(int narg, char **arg)
// if global map exists, reset it
// if a molecular system, set nspecial to 0 for new atoms
if (atom->natoms > MAXATOMS) atom->tag_enable = 0;
if (atom->natoms <= MAXATOMS) atom->tag_extend();
if (atom->natoms > MAXINT32) atom->tag_enable = 0;
if (atom->natoms <= MAXINT32) atom->tag_extend();
if (atom->map_style) {
atom->nghost = 0;