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This commit is contained in:
Axel Kohlmeyer
2022-04-03 10:55:56 -04:00
parent 028beb8da4
commit 3ed011dcfb
2 changed files with 4 additions and 4 deletions
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6
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -2692,7 +2692,7 @@ int PairReaxFFKokkos<DeviceType>::preprocess_angular(int i, int itype, int j_sta
pack.i0 = i_index;
pack.i1 = j_index;
pack.i2 = k_index;
pack.i3 = j_end;
pack.i3 = j_end;
d_angular_pack(location_angular, 1) = pack;
location_angular++;
@ -3380,7 +3380,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
}
}
}
template<class DeviceType>
@ -3801,7 +3801,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
F_FLOAT d_dBOp_local = d_dBOp(i,j_index);
for (int d = 0; d < 3; d++) dBOp_i[d] = d_dBOp_local * delij[d];
// forces on i
for (int d = 0; d < 3; d++) temp[d] = coef_C1dbo * dBOp_i[d];
for (int d = 0; d < 3; d++) temp[d] += coef_C2dbo * d_dDeltap_self(i,d);

2
src/KOKKOS/pair_reaxff_kokkos.h
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@ -195,7 +195,7 @@ class PairReaxFFKokkos : public PairReaxFF {
// Isolated function that computes bond order parameters
// Returns BO_s, BO_pi, BO_pi2, C12, C34, C56 by reference
KOKKOS_INLINE_FUNCTION
void compute_bo(F_FLOAT, int, int, F_FLOAT, F_FLOAT, F_FLOAT,
void compute_bo(F_FLOAT, int, int, F_FLOAT, F_FLOAT, F_FLOAT,
F_FLOAT&, F_FLOAT&, F_FLOAT&, F_FLOAT&, F_FLOAT&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION