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Fix count issue

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This commit is contained in:
Stan Gerald Moore
2022-01-07 15:22:53 -07:00
parent 40c140e56e
commit 8aaae8e6ee
1 changed files with 3 additions and 3 deletions
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6
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -1775,7 +1775,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int jj_index = j_index - hb_first_i; const int jj_index = j_index - hb_first_i;
if (jj_index >= maxhb) if (jj_index >= maxhb)
d_resize_hb() = MAX(d_resize_hb(),jj_index); d_resize_hb() = MAX(d_resize_hb(),jj_index+1);
else else
d_hb_list[j_index] = j; d_hb_list[j_index] = j;
} else if (j < nlocal && ihb == 2 && jhb == 1) { } else if (j < nlocal && ihb == 2 && jhb == 1) {
@ -1789,7 +1789,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int ii_index = i_index - d_hb_first[j]; const int ii_index = i_index - d_hb_first[j];
if (ii_index >= maxhb) if (ii_index >= maxhb)
d_resize_hb() = MAX(d_resize_hb(),ii_index); d_resize_hb() = MAX(d_resize_hb(),ii_index+1);
else else
d_hb_list[i_index] = i; d_hb_list[i_index] = i;
} }
@ -1844,7 +1844,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
const int ii_index = i_index - d_bo_first[j]; const int ii_index = i_index - d_bo_first[j];
if (jj_index >= maxbo || ii_index >= maxbo) { if (jj_index >= maxbo || ii_index >= maxbo) {
const int max_val = MAX(ii_index,jj_index); const int max_val = MAX(ii_index+1,jj_index+1);
d_resize_bo() = MAX(d_resize_bo(),max_val); d_resize_bo() = MAX(d_resize_bo(),max_val);
} else { } else {
d_bo_list[j_index] = j; d_bo_list[j_index] = j;