Updating OPENMP package

2022-11-12 16:18:11 -07:00
parent 213df2e2d5
commit b0dcaa3823
98 changed files with 1801 additions and 7211 deletions
--- a/src/npair_multi_old.cpp
+++ b/src/npair_multi_old.cpp
@ -159,7 +159,6 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)

        jtype = type[j];
        if (cutnsq[jtype] < distsq[k]) continue;
-        if (i == j) continue;

        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;