jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12970 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-01-20 22:26:55 +00:00
parent 3a9f39d176
commit 106b16942e
2 changed files with 8 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/create_bonds.cpp
View File

@ -87,8 +87,10 @@ void CreateBonds::command(int narg, char **arg)
if (force->pair == NULL)
error->all(FLERR,"Create_bonds requires a pair style be defined");
if (rmax > neighbor->cutneighmin)
error->all(FLERR,"Create_bonds max distance > minimum neighbor cutoff");
if (rmax > neighbor->cutneighmax)
error->all(FLERR,"Create_bonds max distance > neighbor cutoff");
if (rmax > neighbor->cutneighmin && comm->me == 0)
error->warning(FLERR,"Create_bonds max distance > minimum neighbor cutoff");
// require special_bonds 1-2 weights = 0.0 and KSpace = NULL
// so that already bonded atom pairs do not appear in neighbor list

6
src/delete_atoms.cpp
View File

@ -271,8 +271,10 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
if (force->pair == NULL)
error->all(FLERR,"Delete_atoms requires a pair style be defined");
if (cut > neighbor->cutneighmin)
error->all(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff");
if (cut > neighbor->cutneighmax)
error->all(FLERR,"Delete_atoms cutoff > max neighbor cutoff");
if (cut > neighbor->cutneighmin && comm->me == 0)
error->warning(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff");
// setup domain, communication and neighboring
// acquire ghosts and build standard neighbor lists