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Fuse loops

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This commit is contained in:
Stan Moore
2022-03-28 14:43:16 -06:00
parent 88c075ba90
commit 60e2b84e09
1 changed files with 20 additions and 56 deletions
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76
src/KOKKOS/npair_kokkos.cpp
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@ -1004,7 +1004,24 @@ void NeighborKokkosExecute<DeviceType>::build_ItemGhostGPU(typename Kokkos::Team
// skip i = j
// no molecular test when i = ghost atom
int ghost = (i >= nlocal && i < nall);
int binxyz[3];
if (ghost)
coord2bin(xtmp, ytmp, ztmp, binxyz);
const int xbin = binxyz[0];
const int ybin = binxyz[1];
const int zbin = binxyz[2];
for (int k = 0; k < nstencil; k++) {
int active = 1;
if (ghost) {
const int xbin2 = xbin + stencilxyz(k,0);
const int ybin2 = ybin + stencilxyz(k,1);
const int zbin2 = zbin + stencilxyz(k,2);
if (xbin2 < 0 || xbin2 >= mbinx ||
ybin2 < 0 || ybin2 >= mbiny ||
zbin2 < 0 || zbin2 >= mbinz) active = 0;
}
const int jbin = ibin + stencil[k];
bincount_current = c_bincount[jbin];
int j = MY_II < bincount_current ? c_bins(jbin, MY_II) : -1;
@ -1020,8 +1037,8 @@ void NeighborKokkosExecute<DeviceType>::build_ItemGhostGPU(typename Kokkos::Team
dev.team_barrier();
if (i >= 0 && i < nlocal) {
#pragma unroll 8
if (active && i >= 0 && i < nall) {
#pragma unroll 4
for (int m = 0; m < bincount_current; m++) {
const int j = other_id[m];
@ -1037,7 +1054,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemGhostGPU(typename Kokkos::Team
const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq(itype,jtype)) {
if (molecular != Atom::ATOMIC) {
if (molecular != Atom::ATOMIC && !ghost) {
if (!moltemplate)
which = NeighborKokkosExecute<DeviceType>::find_special(i,j);
/* else if (imol >= 0) */
@ -1066,59 +1083,6 @@ void NeighborKokkosExecute<DeviceType>::build_ItemGhostGPU(typename Kokkos::Team
dev.team_barrier();
}
int binxyz[3];
coord2bin(xtmp, ytmp, ztmp, binxyz);
const int xbin = binxyz[0];
const int ybin = binxyz[1];
const int zbin = binxyz[2];
for (int k = 0; k < nstencil; k++) {
const int xbin2 = xbin + stencilxyz(k,0);
const int ybin2 = ybin + stencilxyz(k,1);
const int zbin2 = zbin + stencilxyz(k,2);
int active = 1;
if (xbin2 < 0 || xbin2 >= mbinx ||
ybin2 < 0 || ybin2 >= mbiny ||
zbin2 < 0 || zbin2 >= mbinz) active = 0;
const int jbin = ibin + stencil[k];
int bincount_current = c_bincount[jbin];
int j = MY_II < bincount_current ? c_bins(jbin, MY_II) : -1;
if (j >= 0) {
other_x[MY_II] = x(j, 0);
other_x[MY_II + atoms_per_bin] = x(j, 1);
other_x[MY_II + 2 * atoms_per_bin] = x(j, 2);
other_x[MY_II + 3 * atoms_per_bin] = type(j);
}
other_id[MY_II] = j;
dev.team_barrier();
if (active && i >= nlocal && i < nall) {
#pragma unroll 8
for (int m = 0; m < bincount_current; m++) {
const int j = other_id[m];
if (HalfNeigh && j <= i) continue;
else if (j == i) continue;
const int jtype = other_x[m + 3 * atoms_per_bin];
if (exclude && exclusion(i,j,itype,jtype)) continue;
const X_FLOAT delx = xtmp - other_x[m];
const X_FLOAT dely = ytmp - other_x[m + atoms_per_bin];
const X_FLOAT delz = ztmp - other_x[m + 2 * atoms_per_bin];
const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq(itype,jtype)) {
if (n < neigh_list.maxneighs) neighbors_i(n++) = j;
else n++;
}
}
}
dev.team_barrier();
}
if (i >= 0 && i < nall) {
neigh_list.d_numneigh(i) = n;
neigh_list.d_ilist(i) = i;