ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fix bug in ReaxFF with pair hybrid

Browse Source
This commit is contained in:
Stan Gerald Moore
2023-01-30 17:20:23 -07:00
parent 0870bc3046
commit e5615f2579
1 changed files with 1 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/REAXFF/pair_reaxff.cpp
View File

@ -649,7 +649,7 @@ int PairReaxFF::write_reax_lists()
jlist = firstneigh[i];
Set_Start_Index(i, num_nbrs, far_nbrs);
if (i < inum)
if (itr_i < inum)
cutoff_sqr = SQR(api->control->nonb_cut);
else
cutoff_sqr = SQR(api->control->bond_cut);