From 1041007201784b447b6f5faf731dd109bd000316 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 10 Jan 2014 15:45:16 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11216
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GRANULAR/fix_pour.cpp | 13 ++++---------
 src/MISC/fix_deposit.cpp  |  9 ++++-----
 2 files changed, 8 insertions(+), 14 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 97b6f72427..1ee6b04cb5 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -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);
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 78b075200a..9a8f35a503 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -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);