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Minor optimization of tersoff kernel TagPairTersoffComputeShortNeigh

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Change-Id: If70e524b6bf30d3bcdacf732cf3aab897e2843d4
This commit is contained in:
Sriranjani Sitaraman
2020-10-02 17:57:30 -04:00
committed by Nicholas Curtis
parent 705d314879
commit 3b3ef7e9a5
1 changed files with 2 additions and 1 deletions
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3
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -298,6 +298,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeShortNeigh,
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const F_FLOAT cutmax_sq = cutmax*cutmax;
const int jnum = d_numneigh[i];
int inside = 0;
@ -310,7 +311,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeShortNeigh,
const X_FLOAT delz = ztmp - x(j,2);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutmax*cutmax) {
if (rsq < cutmax_sq) {
d_neighbors_short(i,inside) = j;
inside++;
}