Added fix gcmc check to init()

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13814 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MC/fix_gcmc.cpp

@@ -1687,12 +1687,12 @@ void FixGCMC::attempt_molecule_deletion_full()
     if (atom->molecule[i] == deletion_molecule) {
       tmpmask[i] = atom->mask[i];
       atom->mask[i] = exclusion_group_bit;
+      toggle_intramolecular(i);
       if (atom->q_flag) {
         q_tmp[m] = atom->q[i];
         m++;
         atom->q[i] = 0.0;
       }
-      toggle_intramolecular(i);
     }
   }
   if (force->kspace) force->kspace->qsum_qsq();

src/STUBS/Makefile

@@ -21,8 +21,8 @@ OBJ = 		$(SRC:.c=.o)
 
 # System-specific settings
 
-CC =		g++
-CCFLAGS =	-O -fPIC
+CC =		gcc
+CCFLAGS =	
 ARCHIVE =	ar
 ARCHFLAG =	rs
 

src/neighbor.cpp

@@ -875,6 +875,7 @@ void Neighbor::init()
   // set flags that determine which topology neighboring routines to use
   // bonds,etc can only be broken for atom->molecular = 1, not 2
   // SHAKE sets bonds and angles negative
+  // gcmc sets all bonds, angles, etc negative
   // bond_quartic sets bonds to 0
   // delete_bonds sets all interactions negative
 
@@ -920,6 +921,10 @@ void Neighbor::init()
     }
   }
 
+  for (i = 0; i < modify->nfix; i++)
+    if ((strcmp(modify->fix[i]->style,"gcmc") == 0))
+      bond_off = angle_off = dihedral_off = improper_off = 1;
+
   // sync on/off settings across all procs
 
   int on_or_off = bond_off;