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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12276 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-08-07 14:23:22 +00:00
parent a049550eed
commit 1541a02bc6
1 changed files with 8 additions and 10 deletions
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18
src/create_atoms.cpp
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@ -390,17 +390,15 @@ void CreateAtoms::command(int narg, char **arg)
int molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms;
// for atom style template systems, increment total bonds,angles,etc
// increment total bonds,angles,etc
if (atom->molecular == 2) {
bigint nmolme = molcreate;
bigint nmoltotal;
MPI_Allreduce(&nmolme,&nmoltotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
atom->nbonds += nmoltotal * onemol->nbonds;
atom->nangles += nmoltotal * onemol->nangles;
atom->ndihedrals += nmoltotal * onemol->ndihedrals;
atom->nimpropers += nmoltotal * onemol->nimpropers;
}
bigint nmolme = molcreate;
bigint nmoltotal;
MPI_Allreduce(&nmolme,&nmoltotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
atom->nbonds += nmoltotal * onemol->nbonds;
atom->nangles += nmoltotal * onemol->nangles;
atom->ndihedrals += nmoltotal * onemol->ndihedrals;
atom->nimpropers += nmoltotal * onemol->nimpropers;
// if atom style template
// maxmol = max molecule ID across all procs, for previous atoms