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

bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue

Browse Source
This commit is contained in:
Steve Plimpton
2017-05-16 15:51:41 -06:00
parent 06c151421c
commit 7f9a331c73
47 changed files with 80 additions and 98 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/nbin_standard.cpp
View File

@ -211,12 +211,14 @@ void NBinStandard::bin_atoms()
for (i = nall-1; i >= nlocal; i--) {
if (mask[i] & bitmask) {
ibin = coord2bin(x[i]);
atom2bin[i] = ibin;
bins[i] = binhead[ibin];
binhead[ibin] = i;
}
}
for (i = atom->nfirst-1; i >= 0; i--) {
ibin = coord2bin(x[i]);
atom2bin[i] = ibin;
bins[i] = binhead[ibin];
binhead[ibin] = i;
}
@ -224,6 +226,7 @@ void NBinStandard::bin_atoms()
} else {
for (i = nall-1; i >= 0; i--) {
ibin = coord2bin(x[i]);
atom2bin[i] = ibin;
bins[i] = binhead[ibin];
binhead[ibin] = i;
}