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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8399 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-25 23:41:39 +00:00
parent dfb51e6b00
commit 0d3734ead4
3 changed files with 9 additions and 6 deletions
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5
src/create_atoms.cpp
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@ -238,8 +238,9 @@ void CreateAtoms::command(int narg, char **arg)
// add tags for newly created atoms if possible
// if global map exists, reset it
if (atom->natoms > MAXTAGINT) atom->tag_enable = 0;
if (atom->natoms <= MAXTAGINT) atom->tag_extend();
// change these to MAXTAGINT when allow tagint = bigint
if (atom->natoms > MAXSMALLINT) atom->tag_enable = 0;
if (atom->natoms <= MAXSMALLINT) atom->tag_extend();
if (atom->map_style) {
atom->nghost = 0;

5
src/read_dump.cpp
View File

@ -443,8 +443,9 @@ void ReadDump::atoms()
MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (atom->natoms < 0 || atom->natoms > MAXBIGINT)
error->all(FLERR,"Too many total atoms");
if (atom->natoms > MAXTAGINT) atom->tag_enable = 0;
if (atom->natoms <= MAXTAGINT) atom->tag_extend();
// change these to MAXTAGINT when allow tagint = bigint
if (atom->natoms > MAXSMALLINT) atom->tag_enable = 0;
if (atom->natoms <= MAXSMALLINT) atom->tag_extend();
}
// if trimflag set, delete atoms not replaced by snapshot atoms

5
src/replicate.cpp
View File

@ -128,9 +128,10 @@ void Replicate::command(int narg, char **arg)
// if atomic and new N > MAXTAGINT, turn off tags for existing and new atoms
// new system cannot exceed MAXBIGINT
if (atom->molecular && (nrep*old->natoms < 0 || nrep*old->natoms > MAXTAGINT))
// change these 2 to MAXTAGINT when allow tagint = bigint
if (atom->molecular && (nrep*old->natoms < 0 || nrep*old->natoms > MAXSMALLINT))
error->all(FLERR,"Replicated molecular system atom IDs are too big");
if (nrep*old->natoms < 0 || nrep*old->natoms > MAXTAGINT)
if (nrep*old->natoms < 0 || nrep*old->natoms > MAXSMALLINT)
atom->tag_enable = 0;
if (atom->tag_enable == 0)
for (int i = 0; i < atom->nlocal; i++)