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Improve PairReaxFFKokkos neigh list algorithm

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This commit is contained in:
Stan Gerald Moore
2022-01-07 14:48:07 -07:00
parent 878557dd48
commit 40c140e56e
1 changed files with 71 additions and 78 deletions
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149
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -843,12 +843,12 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_resize_bo.modify<DeviceType>();
k_resize_bo.sync<LMPHostType>();
int resize_bo = k_resize_bo.h_view();
if (resize_bo) maxbo++;
if (resize_bo) maxbo = MAX(maxbo+1,resize_bo);
k_resize_hb.modify<DeviceType>();
k_resize_hb.sync<LMPHostType>();
int resize_hb = k_resize_hb.h_view();
if (resize_hb) maxhb++;
if (resize_hb) maxhb = MAX(maxhb+1,resize_hb);
resize = resize_bo || resize_hb;
if (resize) {
@ -1711,9 +1711,6 @@ template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>, const int &ii) const {
if (d_resize_bo() || d_resize_hb())
return;
auto v_dDeltap_self = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_dDeltap_self),decltype(ndup_dDeltap_self)>::get(dup_dDeltap_self,ndup_dDeltap_self);
auto a_dDeltap_self = v_dDeltap_self.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
@ -1777,12 +1774,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int jj_index = j_index - hb_first_i;
if (jj_index >= maxhb) {
d_resize_hb() = 1;
return;
}
d_hb_list[j_index] = j;
if (jj_index >= maxhb)
d_resize_hb() = MAX(d_resize_hb(),jj_index);
else
d_hb_list[j_index] = j;
} else if (j < nlocal && ihb == 2 && jhb == 1) {
if (NEIGHFLAG == HALF) {
i_index = d_hb_first[j] + d_hb_num[j];
@ -1793,12 +1788,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int ii_index = i_index - d_hb_first[j];
if (ii_index >= maxhb) {
d_resize_hb() = 1;
return;
}
d_hb_list[i_index] = i;
if (ii_index >= maxhb)
d_resize_hb() = MAX(d_resize_hb(),ii_index);
else
d_hb_list[i_index] = i;
}
}
@ -1851,68 +1844,68 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int ii_index = i_index - d_bo_first[j];
if (jj_index >= maxbo || ii_index >= maxbo) {
d_resize_bo() = 1;
return;
const int max_val = MAX(ii_index,jj_index);
d_resize_bo() = MAX(d_resize_bo(),max_val);
} else {
d_bo_list[j_index] = j;
d_bo_list[i_index] = i;
// from BondOrder1
d_BO(i,jj_index) = BO;
d_BO_s(i,jj_index) = BO_s;
d_BO_pi(i,jj_index) = BO_pi;
d_BO_pi2(i,jj_index) = BO_pi2;
d_BO(j,ii_index) = BO;
d_BO_s(j,ii_index) = BO_s;
d_BO_pi(j,ii_index) = BO_pi;
d_BO_pi2(j,ii_index) = BO_pi2;
F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij;
F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij;
F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 / rij / rij;
if (nlocal == 0)
Cln_BOp_s = Cln_BOp_pi = Cln_BOp_pi2 = 0.0;
for (int d = 0; d < 3; d++) dln_BOp_pi_i[d] = -(BO_pi*Cln_BOp_pi)*delij[d];
for (int d = 0; d < 3; d++) dln_BOp_pi2_i[d] = -(BO_pi2*Cln_BOp_pi2)*delij[d];
for (int d = 0; d < 3; d++) dBOp_i[d] = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2)*delij[d];
for (int d = 0; d < 3; d++) a_dDeltap_self(i,d) += dBOp_i[d];
for (int d = 0; d < 3; d++) a_dDeltap_self(j,d) += -dBOp_i[d];
d_dln_BOp_pix(i,jj_index) = dln_BOp_pi_i[0];
d_dln_BOp_piy(i,jj_index) = dln_BOp_pi_i[1];
d_dln_BOp_piz(i,jj_index) = dln_BOp_pi_i[2];
d_dln_BOp_pix(j,ii_index) = -dln_BOp_pi_i[0];
d_dln_BOp_piy(j,ii_index) = -dln_BOp_pi_i[1];
d_dln_BOp_piz(j,ii_index) = -dln_BOp_pi_i[2];
d_dln_BOp_pi2x(i,jj_index) = dln_BOp_pi2_i[0];
d_dln_BOp_pi2y(i,jj_index) = dln_BOp_pi2_i[1];
d_dln_BOp_pi2z(i,jj_index) = dln_BOp_pi2_i[2];
d_dln_BOp_pi2x(j,ii_index) = -dln_BOp_pi2_i[0];
d_dln_BOp_pi2y(j,ii_index) = -dln_BOp_pi2_i[1];
d_dln_BOp_pi2z(j,ii_index) = -dln_BOp_pi2_i[2];
d_dBOpx(i,jj_index) = dBOp_i[0];
d_dBOpy(i,jj_index) = dBOp_i[1];
d_dBOpz(i,jj_index) = dBOp_i[2];
d_dBOpx(j,ii_index) = -dBOp_i[0];
d_dBOpy(j,ii_index) = -dBOp_i[1];
d_dBOpz(j,ii_index) = -dBOp_i[2];
d_BO(i,jj_index) -= bo_cut;
d_BO(j,ii_index) -= bo_cut;
d_BO_s(i,jj_index) -= bo_cut;
d_BO_s(j,ii_index) -= bo_cut;
total_bo += d_BO(i,jj_index);
a_total_bo[j] += d_BO(j,ii_index);
}
d_bo_list[j_index] = j;
d_bo_list[i_index] = i;
// from BondOrder1
d_BO(i,jj_index) = BO;
d_BO_s(i,jj_index) = BO_s;
d_BO_pi(i,jj_index) = BO_pi;
d_BO_pi2(i,jj_index) = BO_pi2;
d_BO(j,ii_index) = BO;
d_BO_s(j,ii_index) = BO_s;
d_BO_pi(j,ii_index) = BO_pi;
d_BO_pi2(j,ii_index) = BO_pi2;
F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij;
F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij;
F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 / rij / rij;
if (nlocal == 0)
Cln_BOp_s = Cln_BOp_pi = Cln_BOp_pi2 = 0.0;
for (int d = 0; d < 3; d++) dln_BOp_pi_i[d] = -(BO_pi*Cln_BOp_pi)*delij[d];
for (int d = 0; d < 3; d++) dln_BOp_pi2_i[d] = -(BO_pi2*Cln_BOp_pi2)*delij[d];
for (int d = 0; d < 3; d++) dBOp_i[d] = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2)*delij[d];
for (int d = 0; d < 3; d++) a_dDeltap_self(i,d) += dBOp_i[d];
for (int d = 0; d < 3; d++) a_dDeltap_self(j,d) += -dBOp_i[d];
d_dln_BOp_pix(i,jj_index) = dln_BOp_pi_i[0];
d_dln_BOp_piy(i,jj_index) = dln_BOp_pi_i[1];
d_dln_BOp_piz(i,jj_index) = dln_BOp_pi_i[2];
d_dln_BOp_pix(j,ii_index) = -dln_BOp_pi_i[0];
d_dln_BOp_piy(j,ii_index) = -dln_BOp_pi_i[1];
d_dln_BOp_piz(j,ii_index) = -dln_BOp_pi_i[2];
d_dln_BOp_pi2x(i,jj_index) = dln_BOp_pi2_i[0];
d_dln_BOp_pi2y(i,jj_index) = dln_BOp_pi2_i[1];
d_dln_BOp_pi2z(i,jj_index) = dln_BOp_pi2_i[2];
d_dln_BOp_pi2x(j,ii_index) = -dln_BOp_pi2_i[0];
d_dln_BOp_pi2y(j,ii_index) = -dln_BOp_pi2_i[1];
d_dln_BOp_pi2z(j,ii_index) = -dln_BOp_pi2_i[2];
d_dBOpx(i,jj_index) = dBOp_i[0];
d_dBOpy(i,jj_index) = dBOp_i[1];
d_dBOpz(i,jj_index) = dBOp_i[2];
d_dBOpx(j,ii_index) = -dBOp_i[0];
d_dBOpy(j,ii_index) = -dBOp_i[1];
d_dBOpz(j,ii_index) = -dBOp_i[2];
d_BO(i,jj_index) -= bo_cut;
d_BO(j,ii_index) -= bo_cut;
d_BO_s(i,jj_index) -= bo_cut;
d_BO_s(j,ii_index) -= bo_cut;
total_bo += d_BO(i,jj_index);
a_total_bo[j] += d_BO(j,ii_index);
}
a_total_bo[i] += total_bo;