diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 51d5842d48..b18e32fbf2 100644 --- a/src/MC/fix_gcmc.cpp +++ b/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(); diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile index a194341540..c9d4fb89dc 100644 --- a/src/STUBS/Makefile +++ b/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 diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 5fc91aee04..270ea48f44 100644 --- a/src/neighbor.cpp +++ b/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;