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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11616 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-10 15:45:25 +00:00
parent df0c8d061f
commit 3d6ac732ad
14 changed files with 42 additions and 34 deletions
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6
src/write_data.cpp
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@ -65,7 +65,7 @@ void WriteData::command(int narg, char **arg)
int n = strlen(arg[0]) + 16;
char *file = new char[n];
if (ptr = strchr(arg[0],'*')) {
if ((ptr = strchr(arg[0],'*'))) {
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
} else strcpy(file,arg[0]);
@ -152,11 +152,11 @@ void WriteData::write(char *file)
// sum up bond,angle counts
// may be different than atom->nbonds,nangles if broken/turned-off
if (atom->molecular == 1 && atom->nbonds || atom->nbondtypes) {
if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) {
nbonds_local = atom->avec->pack_bond(NULL);
MPI_Allreduce(&nbonds_local,&nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
if (atom->molecular == 1 && atom->nangles || atom->nangletypes) {
if (atom->molecular == 1 && (atom->nangles || atom->nangletypes)) {
nangles_local = atom->avec->pack_angle(NULL);
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
}