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More cleanup

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This commit is contained in:
Stan Gerald Moore
2022-03-02 09:46:25 -07:00
parent adefb287c5
commit 083d166885
1 changed files with 6 additions and 16 deletions
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22
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -840,14 +840,14 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (list_blocking_flag) {
if (neighflag == HALF)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfBlockingPreview<HALF>>(0,ignum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfBlockingPreview<HALF>>(0,ignum),*this);
else if (neighflag == HALFTHREAD)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfBlockingPreview<HALFTHREAD>>(0,ignum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfBlockingPreview<HALFTHREAD>>(0,ignum),*this);
} else {
if (neighflag == HALF)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfPreview<HALF>>(0,ignum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfPreview<HALF>>(0,ignum),*this);
else if (neighflag == HALFTHREAD)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfPreview<HALFTHREAD>>(0,ignum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsHalfPreview<HALFTHREAD>>(0,ignum),*this);
}
k_resize_bo.modify<DeviceType>();
@ -1606,7 +1606,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
int jj_current = 0;
double cutoffsq;
if(i < nlocal) cutoffsq = MAX(cut_bosq,cut_hbsq);
if (i < nlocal) cutoffsq = MAX(cut_bosq,cut_hbsq);
else cutoffsq = cut_bosq;
while (jj_current < jnum) {
@ -1625,7 +1625,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
delij[2] = x(j,2) - ztmp;
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
if (rsq <= cutoffsq){
if (rsq <= cutoffsq) {
selected_jj[nnz] = jj_current;
nnz++;
}
@ -1809,7 +1809,6 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalf<NEIGHFLA
d_BO_pi(i,j_index) = BO_pi;
d_BO_pi2(i,j_index) = BO_pi2;
F_FLOAT Cln_BOp_s = p_bo2 * C12 * rsq_inv;
F_FLOAT Cln_BOp_pi = p_bo4 * C34 * rsq_inv;
F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 * rsq_inv;
@ -1834,7 +1833,6 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalf<NEIGHFLA
d_dBOpy(i,j_index) = dBOp_i[1];
d_dBOpz(i,j_index) = dBOp_i[2];
d_BO(i,j_index) -= bo_cut;
d_BO_s(i,j_index) -= bo_cut;
total_bo += d_BO(i,j_index);
@ -1850,12 +1848,6 @@ template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<NEIGHFLAG>, const int &ii) const {
const auto v_dDeltap_self = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_dDeltap_self),decltype(ndup_dDeltap_self)>::get(dup_dDeltap_self,ndup_dDeltap_self);
const auto a_dDeltap_self = v_dDeltap_self.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
const auto v_total_bo = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_total_bo),decltype(ndup_total_bo)>::get(dup_total_bo,ndup_total_bo);
const auto a_total_bo = v_total_bo.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
@ -1984,8 +1976,6 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
d_bo_list[i_index] = i;
}
}
a_total_bo[i] += total_bo;
}
/* ---------------------------------------------------------------------- */