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Reducing memory churn in pair_exp6_rx_kokkos

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This commit is contained in:
Stan Moore
2017-04-10 16:38:58 -06:00
parent 178af2ec9e
commit 035d0a80d7
2 changed files with 44 additions and 16 deletions
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56
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -187,22 +187,25 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
const int np_total = nlocal + atom->nghost;
PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total);
PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total);
PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total);
PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total);
PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total);
PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total);
PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total);
PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total);
PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total);
PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total);
PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total);
PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total);
PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total);
PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total);
PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total);
PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total);
if (np_total > PairExp6ParamData.epsilon1.dimension_0()) {
PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total);
PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total);
PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total);
PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total);
PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total);
PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total);
PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total);
PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total);
PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total);
PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total);
PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total);
PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total);
PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total);
PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total);
PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total);
PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total);
} else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxZeroMixingWeights>(0,np_total),*this);
#ifdef KOKKOS_HAVE_CUDA
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxgetMixingWeights>(0,np_total),*this);
@ -352,6 +355,27 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
//printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop));
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxZeroMixingWeights, const int &i) const {
PairExp6ParamData.epsilon1[i] = 0.0;
PairExp6ParamData.alpha1[i] = 0.0;
PairExp6ParamData.rm1[i] = 0.0;
PairExp6ParamData.mixWtSite1[i] = 0.0;
PairExp6ParamData.epsilon2[i] = 0.0;
PairExp6ParamData.alpha2[i] = 0.0;
PairExp6ParamData.rm2[i] = 0.0;
PairExp6ParamData.mixWtSite2[i] = 0.0;
PairExp6ParamData.epsilonOld1[i] = 0.0;
PairExp6ParamData.alphaOld1[i] = 0.0;
PairExp6ParamData.rmOld1[i] = 0.0;
PairExp6ParamData.mixWtSite1old[i] = 0.0;
PairExp6ParamData.epsilonOld2[i] = 0.0;
PairExp6ParamData.alphaOld2[i] = 0.0;
PairExp6ParamData.rmOld2[i] = 0.0;
PairExp6ParamData.mixWtSite2old[i] = 0.0;
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxgetMixingWeights, const int &i) const {

4
src/KOKKOS/pair_exp6_rx_kokkos.h
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@ -52,6 +52,7 @@ struct PairExp6ParamDataTypeKokkos
{}
};
struct TagPairExp6rxZeroMixingWeights{};
struct TagPairExp6rxgetMixingWeights{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
@ -76,6 +77,9 @@ class PairExp6rxKokkos : public PairExp6rx {
void coeff(int, char **);
void init_style();
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxZeroMixingWeights, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxgetMixingWeights, const int&) const;