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Using short neighborlists in neigh full

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This commit is contained in:
Anders Hafreager
2016-10-29 22:54:43 +02:00
parent 51e2313fac
commit f333d659c2
1 changed files with 11 additions and 13 deletions
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24
src/KOKKOS/pair_vashishta_kokkos.cpp
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@ -253,7 +253,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
// two-body interactions, skip half of them
// const int jnum = d_numneigh[i];
const int jnum = d_numneigh_short_2body[i];
F_FLOAT fxtmpi = 0.0;
@ -261,7 +260,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
// int j = d_neighbors(i,jj);
int j = d_neighbors_short_2body(i,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
@ -390,14 +388,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
// two-body interactions
const int jnum = d_numneigh[i];
const int jnum = d_numneigh_short_2body[i];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
int j = d_neighbors_short_2body(i,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
@ -424,10 +422,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
}
}
const int jnumm1 = jnum - 1;
const int jnumm1 = d_numneigh_short_3body[i];
for (int jj = 0; jj < jnumm1; jj++) {
int j = d_neighbors(i,jj);
for (int jj = 0; jj < jnumm1-1; jj++) {
int j = d_neighbors_short_3body(i,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem2param(itype,jtype,jtype);
@ -438,8 +436,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
if (rsq1 >= d_params[ijparam].cutsq2) continue;
for (int kk = jj+1; kk < jnum; kk++) {
int k = d_neighbors(i,kk);
for (int kk = jj+1; kk < jnumm1; kk++) {
int k = d_neighbors_short_3body(i,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem2param(itype,ktype,ktype);
@ -497,14 +495,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
const X_FLOAT ytmpi = x(i,1);
const X_FLOAT ztmpi = x(i,2);
const int jnum = d_numneigh[i];
const int jnum = d_numneigh_short_3body[i];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
int j = d_neighbors_short_3body(i,jj);
j &= NEIGHMASK;
if (j >= nlocal) continue;
const int jtype = d_map[type[j]];
@ -520,10 +518,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
if (rsq1 >= d_params[jiparam].cutsq2) continue;
const int j_jnum = d_numneigh[j];
const int j_jnum = d_numneigh_short_3body[j];
for (int kk = 0; kk < j_jnum; kk++) {
int k = d_neighbors(j,kk);
int k = d_neighbors_short_3body(j,kk);
k &= NEIGHMASK;
if (k == i) continue;
const int ktype = d_map[type[k]];