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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11216 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-10 15:45:16 +00:00
parent 68625d2f63
commit 1041007201
2 changed files with 8 additions and 14 deletions
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13
src/GRANULAR/fix_pour.cpp
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@ -117,8 +117,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Cannot use fix_pour unless atoms have IDs");
if (mode == MOLECULE) {
if (atom->molecule_flag == 0)
error->all(FLERR,"Fix pour mol requires atom attribute molecule");
if (onemol->xflag == 0)
error->all(FLERR,"Fix pour molecule must have coordinates");
if (onemol->typeflag == 0)
@ -587,7 +585,8 @@ void FixPour::pre_exchange()
else atom->avec->create_atom(ntype+onemol->type[m],coords[m]);
int n = atom->nlocal - 1;
atom->tag[n] = maxtag_all + m+1;
if (mode == MOLECULE) atom->molecule[n] = maxmol_all+1;
if (mode == MOLECULE && atom->molecule_flag)
atom->molecule[n] = maxmol_all+1;
atom->mask[n] = 1 | groupbit;
atom->image[n] = imageflags[m];
atom->v[n][0] = vnew[0];
@ -613,7 +612,7 @@ void FixPour::pre_exchange()
fixshake->set_molecule(nlocalprev,maxtag_all,coord,vnew,quat);
maxtag_all += natom;
if (mode == MOLECULE) maxmol_all++;
if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
}
// warn if not successful with all insertions b/c too many attempts
@ -637,10 +636,6 @@ void FixPour::pre_exchange()
atom->ndihedrals += onemol->ndihedrals * ninserted_mols;
atom->nimpropers += onemol->nimpropers * ninserted_mols;
}
//if (idnext) {
// maxtag_all += ninserted_atoms;
// if (mode == MOLECULE) maxmol_all += ninserted_mols;
// }
if (atom->map_style) {
atom->nghost = 0;
atom->map_init();
@ -674,7 +669,7 @@ void FixPour::find_maxid()
for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
MPI_Allreduce(&max,&maxtag_all,1,MPI_INT,MPI_MAX,world);
if (mode == MOLECULE) {
if (mode == MOLECULE && molecule) {
max = 0;
for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]);
MPI_Allreduce(&max,&maxmol_all,1,MPI_INT,MPI_MAX,world);

9
src/MISC/fix_deposit.cpp
View File

@ -99,8 +99,6 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Cannot use fix_deposit unless atoms have IDs");
if (mode == MOLECULE) {
if (atom->molecule_flag == 0)
error->all(FLERR,"Fix deposit mol requires atom attribute molecule");
if (onemol->xflag == 0)
error->all(FLERR,"Fix deposit molecule must have coordinates");
if (onemol->typeflag == 0)
@ -444,7 +442,8 @@ void FixDeposit::pre_exchange()
else atom->avec->create_atom(ntype+onemol->type[m],coords[m]);
n = atom->nlocal - 1;
atom->tag[n] = maxtag_all + m+1;
if (mode == MOLECULE) atom->molecule[n] = maxmol_all+1;
if (mode == MOLECULE && atom->molecule_flag)
atom->molecule[n] = maxmol_all+1;
atom->mask[n] = 1 | groupbit;
atom->image[n] = imageflags[m];
atom->v[n][0] = vnew[0];
@ -497,7 +496,7 @@ void FixDeposit::pre_exchange()
}
if (idnext) {
maxtag_all += natom;
if (mode == MOLECULE) maxmol_all++;
if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
}
if (atom->map_style) {
atom->nghost = 0;
@ -529,7 +528,7 @@ void FixDeposit::find_maxid()
for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
MPI_Allreduce(&max,&maxtag_all,1,MPI_INT,MPI_MAX,world);
if (mode == MOLECULE) {
if (mode == MOLECULE && molecule) {
max = 0;
for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]);
MPI_Allreduce(&max,&maxmol_all,1,MPI_INT,MPI_MAX,world);