Added fix gcmc check to init()

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

View File

@ -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;