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Added fix gcmc check to init()

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-08-01 23:04:25 +00:00
parent 9213a784e7
commit 354ee97d35
3 changed files with 8 additions and 3 deletions
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2
src/MC/fix_gcmc.cpp
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@ -1687,12 +1687,12 @@ void FixGCMC::attempt_molecule_deletion_full()
if (atom->molecule[i] == deletion_molecule) { if (atom->molecule[i] == deletion_molecule) {
tmpmask[i] = atom->mask[i]; tmpmask[i] = atom->mask[i];
atom->mask[i] = exclusion_group_bit; atom->mask[i] = exclusion_group_bit;
toggle_intramolecular(i);
if (atom->q_flag) { if (atom->q_flag) {
q_tmp[m] = atom->q[i]; q_tmp[m] = atom->q[i];
m++; m++;
atom->q[i] = 0.0; atom->q[i] = 0.0;
} }
toggle_intramolecular(i);
} }
} }
if (force->kspace) force->kspace->qsum_qsq(); if (force->kspace) force->kspace->qsum_qsq();

4
src/STUBS/Makefile
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@ -21,8 +21,8 @@ OBJ = $(SRC:.c=.o)
# System-specific settings # System-specific settings
CC = g++ CC = gcc
CCFLAGS = -O -fPIC CCFLAGS =
ARCHIVE = ar ARCHIVE = ar
ARCHFLAG = rs ARCHFLAG = rs

5
src/neighbor.cpp
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@ -875,6 +875,7 @@ void Neighbor::init()
// set flags that determine which topology neighboring routines to use // set flags that determine which topology neighboring routines to use
// bonds,etc can only be broken for atom->molecular = 1, not 2 // bonds,etc can only be broken for atom->molecular = 1, not 2
// SHAKE sets bonds and angles negative // SHAKE sets bonds and angles negative
// gcmc sets all bonds, angles, etc negative
// bond_quartic sets bonds to 0 // bond_quartic sets bonds to 0
// delete_bonds sets all interactions negative // 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 // sync on/off settings across all procs
int on_or_off = bond_off; int on_or_off = bond_off;