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

Merging atomonly npair styles, minor fixes

Browse Source
This commit is contained in:
jtclemm
2023-10-23 16:14:56 -06:00
parent 3536cf9db9
commit 51577eff2c
17 changed files with 540 additions and 821 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/npair_multi_old.cpp
View File

@ -111,9 +111,9 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
cutnsq = cutneighsq[itype];
ns = nstencil_multi_old[itype];
for (k = 0; k < ns; k++) {
bin_start = binhead[ibin+stencil[k]];
if (stencil[k] == 0) {
if (HALF && NEWTON && (!TRI)) {
bin_start = binhead[ibin + s[k]];
if (HALF && NEWTON && (!TRI)) {
if (s[k] == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];