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Better load balance fix_qeq_reax_kokkos for half neigh list

This commit is contained in:
Stan Moore 2017-12-21 11:07:06 -07:00
parent 46fe0a968b
commit 7d07baa8ad
1 changed files with 10 additions and 10 deletions
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20
src/KOKKOS/fix_qeq_reax_kokkos.cpp
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@ -392,19 +392,19 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
const X_FLOAT delz = x(j,2) - ztmp;
if (neighflag != FULL) {
// skip half of the interactions
const tagint jtag = tag(j);
flag = 0;
if (j < nlocal) flag = 1;
else if (itag < jtag) flag = 1;
else if (itag == jtag) {
if (delz > SMALL) flag = 1;
else if (fabs(delz) < SMALL) {
if (dely > SMALL) flag = 1;
else if (fabs(dely) < SMALL && delx > SMALL)
flag = 1;
if (j >= nlocal) {
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x(j,2) < ztmp) continue;
if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
}
}
if (!flag) continue;
}
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;