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Removed the variables bo_first_i, hb_first_i from build_bo/hb_list, replacing them with the strided offset calculation

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This commit is contained in:
Evan Weinberg
2024-09-09 12:14:44 -07:00
parent c05390209e
commit 8e56f37d3d
2 changed files with 19 additions and 40 deletions
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55
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -1604,17 +1604,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlocking<
F_FLOAT dDeltap_self_i[3] = {0.0,0.0,0.0};
F_FLOAT total_bo_i = 0.0;
const int bo_first_i = i * maxbo;
int ihb = -1;
int hb_first_i;
if (cut_hbsq > 0.0) {
if (cut_hbsq > 0.0)
ihb = paramssing(itype).p_hbond;
if (ihb == 1) {
hb_first_i = i * maxhb;
}
}
int nnz;
blocking_t selected_jj[blocksize];
@ -1656,7 +1649,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlocking<
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
// hbond list
build_hb_list<NEIGHFLAG>(rsq, i, hb_first_i, ihb, j, jtype);
build_hb_list<NEIGHFLAG>(rsq, i, ihb, j, jtype);
if (rsq > cut_bosq) continue;
@ -1675,7 +1668,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlocking<
int ii_index = -1;
int jj_index = -1;
if (build_bo_list<NEIGHFLAG>(bo_first_i, i, j, ii_index, jj_index)) {
if (build_bo_list<NEIGHFLAG>(i, j, ii_index, jj_index)) {
// from BondOrder1
@ -1743,17 +1736,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3];
const int bo_first_i = i * maxbo;
int ihb = -1;
int hb_first_i;
if (cut_hbsq > 0.0) {
if (cut_hbsq > 0.0)
ihb = paramssing(itype).p_hbond;
if (ihb == 1) {
hb_first_i = i * maxhb;
}
}
int nnz;
blocking_t selected_jj[blocksize];
@ -1796,7 +1782,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
// hbond list
build_hb_list<NEIGHFLAG>(rsq, i, hb_first_i, ihb, j, jtype);
build_hb_list<NEIGHFLAG>(rsq, i, ihb, j, jtype);
if (rsq > cut_bosq) continue;
@ -1815,7 +1801,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
int ii_index = -1;
int jj_index = -1;
build_bo_list<NEIGHFLAG>(bo_first_i, i, j, ii_index, jj_index);
build_bo_list<NEIGHFLAG>(i, j, ii_index, jj_index);
}
}
}
@ -1836,17 +1822,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3];
const int bo_first_i = i * maxbo;
int ihb = -1;
int hb_first_i;
if (cut_hbsq > 0.0) {
if (cut_hbsq > 0.0)
ihb = paramssing(itype).p_hbond;
if (ihb == 1) {
hb_first_i = i * maxhb;
}
}
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
@ -1860,7 +1839,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
// hbond list
build_hb_list<NEIGHFLAG>(rsq, i, hb_first_i, ihb, j, jtype);
build_hb_list<NEIGHFLAG>(rsq, i, ihb, j, jtype);
if (rsq > cut_bosq) continue;
@ -1880,7 +1859,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
int ii_index = -1;
int jj_index = -1;
build_bo_list<NEIGHFLAG>(bo_first_i, i, j, ii_index, jj_index);
build_bo_list<NEIGHFLAG>(i, j, ii_index, jj_index);
}
}
@ -1889,7 +1868,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::build_hb_list(F_FLOAT rsq, int i, int hb_first_i, int ihb, int j, int jtype) const {
void PairReaxFFKokkos<DeviceType>::build_hb_list(F_FLOAT rsq, int i, int ihb, int j, int jtype) const {
int i_index, j_index;
int jhb = -1;
@ -1897,12 +1876,12 @@ void PairReaxFFKokkos<DeviceType>::build_hb_list(F_FLOAT rsq, int i, int hb_firs
jhb = paramssing(jtype).p_hbond;
if (ihb == 1 && jhb == 2) {
if (NEIGHFLAG == HALF) {
j_index = hb_first_i + d_hb_num[i];
j_index = i * maxhb + d_hb_num[i];
d_hb_num[i]++;
} else
j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1);
j_index = i * maxhb + Kokkos::atomic_fetch_add(&d_hb_num[i],1);
const int jj_index = j_index - hb_first_i;
const int jj_index = j_index - i * maxhb;
if (jj_index >= maxhb)
d_resize_hb() = MAX(d_resize_hb(),jj_index+1);
@ -1931,20 +1910,20 @@ void PairReaxFFKokkos<DeviceType>::build_hb_list(F_FLOAT rsq, int i, int hb_firs
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
bool PairReaxFFKokkos<DeviceType>::build_bo_list(int bo_first_i, int i, int j, int& ii_index, int& jj_index) const {
bool PairReaxFFKokkos<DeviceType>::build_bo_list(int i, int j, int& ii_index, int& jj_index) const {
int i_index, j_index;
if (NEIGHFLAG == HALF) {
j_index = bo_first_i + d_bo_num[i];
j_index = i * maxbo + d_bo_num[i];
i_index = j * maxbo + d_bo_num[j];
d_bo_num[i]++;
d_bo_num[j]++;
} else {
j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1);
j_index = i * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[i],1);
i_index = j * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[j],1);
}
jj_index = j_index - bo_first_i;
jj_index = j_index - i * maxbo;
ii_index = i_index - j * maxbo;
bool set_dB_flag = true;

4
src/KOKKOS/pair_reaxff_kokkos.h
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@ -178,14 +178,14 @@ class PairReaxFFKokkos : public PairReaxFF {
// TagPairReaxBuildListsHalfBlocking, HalfBlockingPreview, HalfPreview
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void build_hb_list(F_FLOAT, int, int, int, int, int) const;
void build_hb_list(F_FLOAT, int, int, int, int) const;
// Isolated function that builds the bond order list, reused across
// TagPairReaxBuildListsHalfBlocking, HalfBlockingPreview, HalfPreview
// Returns if we need to populate d_d* functions or not
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
bool build_bo_list(int, int, int, int&, int&) const;
bool build_bo_list(int, int, int&, int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxBuildListsFull, const int&) const;