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cleanup

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This commit is contained in:
Stan Gerald Moore
2022-03-02 10:42:41 -07:00
parent 30517fad68
commit 0a2a252f08
1 changed files with 8 additions and 18 deletions
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26
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -873,10 +873,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
if (neighflag == HALF)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsFull>(0,ignum),*this);
else if (neighflag == HALFTHREAD)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsFull>(0,ignum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxBuildListsFull>(0,ignum),*this);
// allocate duplicated memory
if (need_dup) {
@ -1651,9 +1648,8 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
if (NEIGHFLAG == HALF) {
j_index = hb_first_i + d_hb_num[i];
d_hb_num[i]++;
} else {
} else
j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1);
}
const int jj_index = j_index - hb_first_i;
@ -1694,20 +1690,17 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) {
C12 = p_bo1 * ((p_bo2 != 0) ? (pow(rij/r_s,p_bo2)) : 1.0);
BO_s = (1.0+bo_cut)*exp(C12);
}
else BO_s = C12 = 0.0;
} else BO_s = C12 = 0.0;
if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) {
C34 = p_bo3 * ((p_bo4 != 0) ? (pow(rij/r_pi,p_bo4)) : 1.0);
BO_pi = exp(C34);
}
else BO_pi = C34 = 0.0;
} else BO_pi = C34 = 0.0;
if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) {
C56 = p_bo5 * ((p_bo6 != 0) ? (pow(rij/r_pi2,p_bo6)) : 1.0);
BO_pi2 = exp(C56);
}
else BO_pi2 = C56 = 0.0;
} else BO_pi2 = C56 = 0.0;
BO = BO_s + BO_pi + BO_pi2;
if (BO < bo_cut) continue;
@ -1717,8 +1710,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
i_index = d_bo_first[j] + d_bo_num[j];
d_bo_num[i]++;
d_bo_num[j]++;
}
else {
} else {
j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1);
i_index = d_bo_first[j] + Kokkos::atomic_fetch_add(&d_bo_num[j],1);
}
@ -1889,9 +1881,8 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
if (NEIGHFLAG == HALF) {
j_index = hb_first_i + d_hb_num[i];
d_hb_num[i]++;
} else {
} else
j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1);
}
const int jj_index = j_index - hb_first_i;
@ -1903,9 +1894,8 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
if (NEIGHFLAG == HALF) {
i_index = d_hb_first[j] + d_hb_num[j];
d_hb_num[j]++;
} else {
} else
i_index = d_hb_first[j] + Kokkos::atomic_fetch_add(&d_hb_num[j],1);
}
const int ii_index = i_index - d_hb_first[j];