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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10346 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-25 15:49:50 +00:00
parent 2b91796606
commit 971b4e98df
6 changed files with 435 additions and 21 deletions
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6
src/replicate.cpp
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@ -82,7 +82,7 @@ void Replicate::command(int narg, char **arg)
// maxmol = largest molecule tag across all existing atoms
int maxmol = 0;
if (atom->molecular) {
if (atom->molecule_flag) {
for (i = 0; i < atom->nlocal; i++) maxmol = MAX(atom->molecule[i],maxmol);
int maxmol_all;
MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_INT,MPI_MAX,world);
@ -127,7 +127,7 @@ void Replicate::command(int narg, char **arg)
// if molecular and N > MAXTAGINT, error
// if atomic and new N > MAXTAGINT, turn off tags for existing and new atoms
// new system cannot exceed MAXBIGINT
// change these 2 to MAXTAGINT when allow tagint = bigint
// NOTE: change these 2 to MAXTAGINT when allow tagint = bigint
if (atom->molecular &&
(nrep*old->natoms < 0 || nrep*old->natoms > MAXSMALLINT))
@ -315,7 +315,7 @@ void Replicate::command(int narg, char **arg)
atom->tag[i] += atom_offset;
atom->image[i] = image;
if (atom->molecular) {
if (atom->molecule_flag) {
if (atom->molecule[i] > 0)
atom->molecule[i] += mol_offset;
if (atom->avec->bonds_allow)