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Updating OPENMP package

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This commit is contained in:
jtclemm
2022-11-12 16:18:11 -07:00
parent 213df2e2d5
commit b0dcaa3823
98 changed files with 1801 additions and 7211 deletions
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2
src/npair_respa_bin.cpp
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@ -167,7 +167,7 @@ void NPairRespaBin<NEWTON, TRI>::build(NeighList *list)
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
rsq = delx * delx + dely * dely + delz * delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular != Atom::ATOMIC) {