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Changes needed for Kokkos v3.2

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This commit is contained in:
Stan Moore
2020-08-21 14:45:12 -05:00
parent e9de1c1a9a
commit 450fd12d31
24 changed files with 209 additions and 205 deletions
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12
src/KOKKOS/fix_qeq_reax_kokkos.cpp
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@ -1057,8 +1057,8 @@ KOKKOS_INLINE_FUNCTION
void FixQEqReaxKokkos<DeviceType>::sparse13_item(int ii) const void FixQEqReaxKokkos<DeviceType>::sparse13_item(int ii) const
{ {
// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -1110,8 +1110,8 @@ KOKKOS_INLINE_FUNCTION
void FixQEqReaxKokkos<DeviceType>::sparse23_item(int ii) const void FixQEqReaxKokkos<DeviceType>::sparse23_item(int ii) const
{ {
// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
@ -1170,8 +1170,8 @@ KOKKOS_INLINE_FUNCTION
void FixQEqReaxKokkos<DeviceType>::sparse33_item(int ii) const void FixQEqReaxKokkos<DeviceType>::sparse33_item(int ii) const
{ {
// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (mask[i] & groupbit) { if (mask[i] & groupbit) {

2
src/KOKKOS/kokkos.h
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@ -55,7 +55,7 @@ class KokkosLMP : protected Pointers {
int value = 0; int value = 0;
if (neighflag == HALFTHREAD) if (neighflag == HALFTHREAD)
value = NeedDup<HALFTHREAD,DeviceType>::value; value = std::is_same<typename NeedDup<HALFTHREAD,DeviceType>::value,Kokkos::Experimental::ScatterDuplicated>::value;
return value; return value;
} }

18
src/KOKKOS/kokkos_type.h
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@ -223,20 +223,20 @@ struct AtomicF<HALFTHREAD> {
// Do atomic trait when running HALFTHREAD neighbor list style with CUDA // Do atomic trait when running HALFTHREAD neighbor list style with CUDA
template<int NEIGHFLAG, class DeviceType> template<int NEIGHFLAG, class DeviceType>
struct AtomicDup { struct AtomicDup {
enum {value = Kokkos::Experimental::ScatterNonAtomic}; using value = Kokkos::Experimental::ScatterNonAtomic;
}; };
#ifdef KOKKOS_ENABLE_CUDA #ifdef KOKKOS_ENABLE_CUDA
template<> template<>
struct AtomicDup<HALFTHREAD,Kokkos::Cuda> { struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
enum {value = Kokkos::Experimental::ScatterAtomic}; using value = Kokkos::Experimental::ScatterAtomic;
}; };
#endif #endif
#if defined(KOKKOS_ENABLE_HIP) #if defined(KOKKOS_ENABLE_HIP)
template<> template<>
struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> { struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
enum {value = Kokkos::Experimental::ScatterAtomic}; using value = Kokkos::Experimental::ScatterAtomic;
}; };
#endif #endif
@ -245,14 +245,14 @@ struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
#ifdef KOKKOS_ENABLE_OPENMP #ifdef KOKKOS_ENABLE_OPENMP
template<> template<>
struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> { struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterAtomic}; using value = Kokkos::Experimental::ScatterAtomic;
}; };
#endif #endif
#ifdef KOKKOS_ENABLE_THREADS #ifdef KOKKOS_ENABLE_THREADS
template<> template<>
struct AtomicDup<HALFTHREAD,Kokkos::Threads> { struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterAtomic}; using value = Kokkos::Experimental::ScatterAtomic;
}; };
#endif #endif
@ -263,7 +263,7 @@ struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
// Use duplication when running threaded and not using atomics // Use duplication when running threaded and not using atomics
template<int NEIGHFLAG, class DeviceType> template<int NEIGHFLAG, class DeviceType>
struct NeedDup { struct NeedDup {
enum {value = Kokkos::Experimental::ScatterNonDuplicated}; using value = Kokkos::Experimental::ScatterNonDuplicated;
}; };
#ifndef LMP_KOKKOS_USE_ATOMICS #ifndef LMP_KOKKOS_USE_ATOMICS
@ -271,20 +271,20 @@ struct NeedDup {
#ifdef KOKKOS_ENABLE_OPENMP #ifdef KOKKOS_ENABLE_OPENMP
template<> template<>
struct NeedDup<HALFTHREAD,Kokkos::OpenMP> { struct NeedDup<HALFTHREAD,Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterDuplicated}; using value = Kokkos::Experimental::ScatterDuplicated;
}; };
#endif #endif
#ifdef KOKKOS_ENABLE_THREADS #ifdef KOKKOS_ENABLE_THREADS
template<> template<>
struct NeedDup<HALFTHREAD,Kokkos::Threads> { struct NeedDup<HALFTHREAD,Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterDuplicated}; using value = Kokkos::Experimental::ScatterDuplicated;
}; };
#endif #endif
#endif #endif
template<int value, typename T1, typename T2> template<typename value, typename T1, typename T2>
class ScatterViewHelper {}; class ScatterViewHelper {};
template<typename T1, typename T2> template<typename T1, typename T2>

16
src/KOKKOS/pair_eam_alloy_kokkos.cpp
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@ -533,8 +533,8 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelA<NEIGHFLAG
// The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_rho = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho); auto v_rho = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho);
auto a_rho = v_rho.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_rho = v_rho.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -704,8 +704,8 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelC<NEIGHFLAG
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -814,11 +814,11 @@ void PairEAMAlloyKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (EFLAG) { if (EFLAG) {
if (eflag_atom) { if (eflag_atom) {

16
src/KOKKOS/pair_eam_alloy_kokkos.h
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@ -129,14 +129,14 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp; DAT::tdual_ffloat_1d k_fp;

16
src/KOKKOS/pair_eam_fs_kokkos.cpp
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@ -533,8 +533,8 @@ void PairEAMFSKokkos<DeviceType>::operator()(TagPairEAMFSKernelA<NEIGHFLAG,NEWTO
// The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_rho = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho); auto v_rho = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho);
auto a_rho = v_rho.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_rho = v_rho.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -704,8 +704,8 @@ void PairEAMFSKokkos<DeviceType>::operator()(TagPairEAMFSKernelC<NEIGHFLAG,NEWTO
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -814,11 +814,11 @@ void PairEAMFSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (EFLAG) { if (EFLAG) {
if (eflag_atom) { if (eflag_atom) {

16
src/KOKKOS/pair_eam_fs_kokkos.h
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@ -129,14 +129,14 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp; DAT::tdual_ffloat_1d k_fp;

16
src/KOKKOS/pair_eam_kokkos.cpp
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@ -531,8 +531,8 @@ void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PA
// The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_rho = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho); auto v_rho = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho);
auto a_rho = v_rho.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_rho = v_rho.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -700,8 +700,8 @@ void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PA
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -810,11 +810,11 @@ void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (EFLAG) { if (EFLAG) {
if (eflag_atom) { if (eflag_atom) {

16
src/KOKKOS/pair_eam_kokkos.h
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@ -126,14 +126,14 @@ class PairEAMKokkos : public PairEAM, public KokkosBase {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp; DAT::tdual_ffloat_1d k_fp;

20
src/KOKKOS/pair_kokkos.h
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@ -68,16 +68,16 @@ class PairComputeFunctor {
// The force array is atomic for Half/Thread neighbor style // The force array is atomic for Half/Thread neighbor style
//Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout, //Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,
// typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f; // typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<device_type>::value,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<device_type>::value,typename Kokkos::Experimental::ScatterSum,typename NeedDup<NEIGHFLAG,device_type>::value > dup_f;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style // The eatom and vatom arrays are atomic for Half/Thread neighbor style
//Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout, //Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
// typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > eatom; // typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > eatom;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<device_type>::value,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<device_type>::value,typename Kokkos::Experimental::ScatterSum,typename NeedDup<NEIGHFLAG,device_type>::value > dup_eatom;
//Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout, //Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,
// typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > vatom; // typename KKDevice<device_type>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<device_type>::value,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<device_type>::value,typename Kokkos::Experimental::ScatterSum,typename NeedDup<NEIGHFLAG,device_type>::value > dup_vatom;
@ -90,9 +90,9 @@ class PairComputeFunctor {
f = c.f; f = c.f;
d_eatom = c.d_eatom; d_eatom = c.d_eatom;
d_vatom = c.d_vatom; d_vatom = c.d_vatom;
dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.f); dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, typename NeedDup<NEIGHFLAG,device_type>::value >(c.f);
dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.d_eatom); dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, typename NeedDup<NEIGHFLAG,device_type>::value >(c.d_eatom);
dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, NeedDup<NEIGHFLAG,device_type>::value >(c.d_vatom); dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, typename NeedDup<NEIGHFLAG,device_type>::value >(c.d_vatom);
}; };
// Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
@ -119,7 +119,7 @@ class PairComputeFunctor {
EV_FLOAT compute_item(const int& ii, EV_FLOAT compute_item(const int& ii,
const NeighListKokkos<device_type> &list, const NoCoulTag&) const { const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
auto a_f = dup_f.template access<AtomicDup<NEIGHFLAG,device_type>::value>(); auto a_f = dup_f.template access<typename AtomicDup<NEIGHFLAG,device_type>::value>();
EV_FLOAT ev; EV_FLOAT ev;
const int i = list.d_ilist[ii]; const int i = list.d_ilist[ii];
@ -186,7 +186,7 @@ class PairComputeFunctor {
EV_FLOAT compute_item(const int& ii, EV_FLOAT compute_item(const int& ii,
const NeighListKokkos<device_type> &list, const CoulTag& ) const { const NeighListKokkos<device_type> &list, const CoulTag& ) const {
auto a_f = dup_f.template access<AtomicDup<NEIGHFLAG,device_type>::value>(); auto a_f = dup_f.template access<typename AtomicDup<NEIGHFLAG,device_type>::value>();
EV_FLOAT ev; EV_FLOAT ev;
const int i = list.d_ilist[ii]; const int i = list.d_ilist[ii];
@ -587,8 +587,8 @@ class PairComputeFunctor {
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const const F_FLOAT &dely, const F_FLOAT &delz) const
{ {
auto a_eatom = dup_eatom.template access<AtomicDup<NEIGHFLAG,device_type>::value>(); auto a_eatom = dup_eatom.template access<typename AtomicDup<NEIGHFLAG,device_type>::value>();
auto a_vatom = dup_vatom.template access<AtomicDup<NEIGHFLAG,device_type>::value>(); auto a_vatom = dup_vatom.template access<typename AtomicDup<NEIGHFLAG,device_type>::value>();
const int EFLAG = c.eflag; const int EFLAG = c.eflag;
const int NEWTON_PAIR = c.newton_pair; const int NEWTON_PAIR = c.newton_pair;

88
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -1084,8 +1084,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeLJCoulomb<NEIGHFLAG,
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT powr_vdw, powgi_vdw, fn13, dfn13, exp1, exp2, etmp; F_FLOAT powr_vdw, powgi_vdw, fn13, dfn13, exp1, exp2, etmp;
F_FLOAT evdwl, fvdwl; F_FLOAT evdwl, fvdwl;
@ -1236,8 +1236,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -1599,11 +1599,11 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
if (d_resize_bo() || d_resize_hb()) if (d_resize_bo() || d_resize_hb())
return; return;
auto v_dDeltap_self = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_dDeltap_self),decltype(ndup_dDeltap_self)>::get(dup_dDeltap_self,ndup_dDeltap_self); auto v_dDeltap_self = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_dDeltap_self),decltype(ndup_dDeltap_self)>::get(dup_dDeltap_self,ndup_dDeltap_self);
auto a_dDeltap_self = v_dDeltap_self.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_dDeltap_self = v_dDeltap_self.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_total_bo = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_total_bo),decltype(ndup_total_bo)>::get(dup_total_bo,ndup_total_bo); auto v_total_bo = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_total_bo),decltype(ndup_total_bo)>::get(dup_total_bo,ndup_total_bo);
auto a_total_bo = v_total_bo.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_total_bo = v_total_bo.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0); const X_FLOAT xtmp = x(i,0);
@ -2039,8 +2039,8 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_CdDelta = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto v_CdDelta = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_CdDelta = v_CdDelta.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const int itype = type(i); const int itype = type(i);
@ -2191,12 +2191,12 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo; Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
auto v_CdDelta = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto v_CdDelta = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_CdDelta = v_CdDelta.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const int itype = type(i); const int itype = type(i);
@ -2503,13 +2503,13 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_CdDelta = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto v_CdDelta = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_CdDelta = v_CdDelta.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo; Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
//auto a_Cdbo = dup_Cdbo.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); //auto a_Cdbo = dup_Cdbo.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
// in reaxc_torsion_angles: j = i, k = j, i = k; // in reaxc_torsion_angles: j = i, k = j, i = k;
@ -2879,8 +2879,8 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
int hblist[MAX_BONDS]; int hblist[MAX_BONDS];
F_FLOAT theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; F_FLOAT theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2;
@ -3030,9 +3030,9 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxUpdateBond<NEIGHFLAG>, cons
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo; Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi; Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2; Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;
//auto a_Cdbo = dup_Cdbo.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); //auto a_Cdbo = dup_Cdbo.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
//auto a_Cdbopi = dup_Cdbopi.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); //auto a_Cdbopi = dup_Cdbopi.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
//auto a_Cdbopi2 = dup_Cdbopi2.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); //auto a_Cdbopi2 = dup_Cdbopi2.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
const tagint itag = tag(i); const tagint itag = tag(i);
@ -3079,11 +3079,11 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_CdDelta = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto v_CdDelta = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_CdDelta = v_CdDelta.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT delij[3]; F_FLOAT delij[3];
F_FLOAT p_be1, p_be2, De_s, De_p, De_pp, pow_BOs_be2, exp_be12, CEbo, ebond; F_FLOAT p_be1, p_be2, De_s, De_p, De_pp, pow_BOs_be2, exp_be12, CEbo, ebond;
@ -3220,8 +3220,8 @@ template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const { void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT delij[3], delik[3], deljk[3], tmpvec[3]; F_FLOAT delij[3], delik[3], deljk[3], tmpvec[3];
F_FLOAT dBOp_i[3], dBOp_k[3], dln_BOp_pi[3], dln_BOp_pi2[3]; F_FLOAT dBOp_i[3], dBOp_k[3], dln_BOp_pi[3], dln_BOp_pi2[3];
@ -3435,11 +3435,11 @@ void PairReaxCKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
@ -3494,8 +3494,8 @@ void PairReaxCKokkos<DeviceType>::e_tally(EV_FLOAT_REAX &ev, const int &i, const
if (eflag_atom) { if (eflag_atom) {
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
a_eatom[i] += epairhalf; a_eatom[i] += epairhalf;
@ -3512,8 +3512,8 @@ void PairReaxCKokkos<DeviceType>::e_tally_single(EV_FLOAT_REAX &ev, const int &i
const F_FLOAT &epair) const const F_FLOAT &epair) const
{ {
// The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
a_eatom[i] += epair; a_eatom[i] += epair;
} }
@ -3546,8 +3546,8 @@ void PairReaxCKokkos<DeviceType>::v_tally(EV_FLOAT_REAX &ev, const int &i,
} }
if (vflag_atom) { if (vflag_atom) {
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2]; a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5]; a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
@ -3564,8 +3564,8 @@ void PairReaxCKokkos<DeviceType>::v_tally3(EV_FLOAT_REAX &ev, const int &i, cons
{ {
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT v[6]; F_FLOAT v[6];
@ -3626,8 +3626,8 @@ void PairReaxCKokkos<DeviceType>::v_tally4(EV_FLOAT_REAX &ev, const int &i, cons
} }
if (vflag_atom) { if (vflag_atom) {
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
a_vatom(i,0) += 0.25 * v[0]; a_vatom(i,1) += 0.25 * v[1]; a_vatom(i,2) += 0.25 * v[2]; a_vatom(i,0) += 0.25 * v[0]; a_vatom(i,1) += 0.25 * v[1]; a_vatom(i,2) += 0.25 * v[2];
a_vatom(i,3) += 0.25 * v[3]; a_vatom(i,4) += 0.25 * v[4]; a_vatom(i,5) += 0.25 * v[5]; a_vatom(i,3) += 0.25 * v[3]; a_vatom(i,4) += 0.25 * v[4]; a_vatom(i,5) += 0.25 * v[5];

36
src/KOKKOS/pair_reaxc_kokkos.h
View File

@ -386,25 +386,25 @@ class PairReaxCKokkos : public PairReaxC {
typename AT::t_ffloat_2d_dl d_C1dbopi2, d_C2dbopi2, d_C3dbopi2, d_C4dbopi2; typename AT::t_ffloat_2d_dl d_C1dbopi2, d_C2dbopi2, d_C3dbopi2, d_C4dbopi2;
typename AT::t_ffloat_2d_dl d_Cdbo, d_Cdbopi, d_Cdbopi2, d_dDeltap_self; typename AT::t_ffloat_2d_dl d_Cdbo, d_Cdbopi, d_Cdbopi2, d_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_total_bo; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_total_bo;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_CdDelta; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_CdDelta;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_dDeltap_self; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbo; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbo;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi2; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi2;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_total_bo; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_total_bo;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_CdDelta; Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_CdDelta;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_dDeltap_self; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbo; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbo;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi2; Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi2;
int need_dup; int need_dup;

8
src/KOKKOS/pair_snap_kokkos.h
View File

@ -228,10 +228,10 @@ inline double dist2(double* x,double* y);
typename AT::t_int_1d_randomread type; typename AT::t_int_1d_randomread type;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*); friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);

10
src/KOKKOS/pair_snap_kokkos_impl.h
View File

@ -608,7 +608,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeNeigh,const typen
if ( rsq < rnd_cutsq(itype,jtype) ) { if ( rsq < rnd_cutsq(itype,jtype) ) {
if (final) { if (final) {
#ifdef LMP_KOKKOS_GPU #ifdef LMP_KOKKOS_GPU
if (std::is_same<DeviceType,Kokkos::Cuda>::value) { if (!host_flag) {
my_sna.compute_cayley_klein(ii, offset, dx, dy, dz, (radi + d_radelem[elem_j])*rcutfac, my_sna.compute_cayley_klein(ii, offset, dx, dy, dz, (radi + d_radelem[elem_j])*rcutfac,
d_wjelem[elem_j]); d_wjelem[elem_j]);
} else { } else {
@ -1056,8 +1056,8 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,E
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
int ii = team.league_rank(); int ii = team.league_rank();
const int i = d_ilist[ii + chunk_offset]; const int i = d_ilist[ii + chunk_offset];
@ -1170,8 +1170,8 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i
{ {
// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const E_FLOAT v0 = delx*fx; const E_FLOAT v0 = delx*fx;
const E_FLOAT v1 = dely*fy; const E_FLOAT v1 = dely*fy;

20
src/KOKKOS/pair_sw_kokkos.cpp
View File

@ -244,8 +244,8 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT delr1[3],delr2[3],fj[3],fk[3]; F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0; F_FLOAT evdwl = 0.0;
@ -800,11 +800,11 @@ void PairSWKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
@ -878,11 +878,11 @@ void PairSWKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
epairthird = THIRD * (evdwl + ecoul); epairthird = THIRD * (evdwl + ecoul);

12
src/KOKKOS/pair_sw_kokkos.h
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@ -135,12 +135,12 @@ class PairSWKokkos : public PairSW {
typename AT::t_virial_array d_vatom; typename AT::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
typename AT::t_int_1d_randomread d_type2frho; typename AT::t_int_1d_randomread d_type2frho;
typename AT::t_int_2d_randomread d_type2rhor; typename AT::t_int_2d_randomread d_type2rhor;

16
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -324,8 +324,8 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeHalf<NEIGHFL
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (i >= nlocal) return; if (i >= nlocal) return;
@ -1139,11 +1139,11 @@ void PairTersoffKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
@ -1207,8 +1207,8 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
{ {
// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT v[6]; F_FLOAT v[6];

12
src/KOKKOS/pair_tersoff_kokkos.h
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@ -202,12 +202,12 @@ class PairTersoffKokkos : public PairTersoff {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;

16
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
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@ -324,8 +324,8 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODComputeHalf<N
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (i >= nlocal) return; if (i >= nlocal) return;
@ -1142,11 +1142,11 @@ void PairTersoffMODKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
@ -1210,8 +1210,8 @@ void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
{ {
// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT v[6]; F_FLOAT v[6];

12
src/KOKKOS/pair_tersoff_mod_kokkos.h
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@ -202,12 +202,12 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;

16
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
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@ -340,8 +340,8 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeHalf<N
// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
const int i = d_ilist[ii]; const int i = d_ilist[ii];
if (i >= nlocal) return; if (i >= nlocal) return;
@ -1238,11 +1238,11 @@ void PairTersoffZBLKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
if (eflag_atom) { if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair; const E_FLOAT epairhalf = 0.5 * epair;
@ -1306,8 +1306,8 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
{ {
// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial // The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>(); auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
F_FLOAT v[6]; F_FLOAT v[6];

12
src/KOKKOS/pair_tersoff_zbl_kokkos.h
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@ -207,12 +207,12 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
typename ArrayTypes<DeviceType>::t_virial_array d_vatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int need_dup; int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;

1
src/KOKKOS/sna_kokkos.h
View File

@ -77,6 +77,7 @@ inline
double memory_usage(); double memory_usage();
int ncoeff; int ncoeff;
int host_flag;
// functions for bispectrum coefficients, GPU only // functions for bispectrum coefficients, GPU only
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION

7
src/KOKKOS/sna_kokkos_impl.h
View File

@ -31,6 +31,9 @@ SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
int twojmax_in, double rmin0_in, int switch_flag_in, int bzero_flag_in, int twojmax_in, double rmin0_in, int switch_flag_in, int bzero_flag_in,
int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in) int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in)
{ {
LAMMPS_NS::ExecutionSpace execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
host_flag = (execution_space == LAMMPS_NS::Host);
wself = 1.0; wself = 1.0;
rfac0 = rfac0_in; rfac0 = rfac0_in;
@ -267,7 +270,7 @@ void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
dedr = t_sna_3d(Kokkos::ViewAllocateWithoutInitializing("sna:dedr"),natom,nmax,3); dedr = t_sna_3d(Kokkos::ViewAllocateWithoutInitializing("sna:dedr"),natom,nmax,3);
#ifdef LMP_KOKKOS_GPU #ifdef LMP_KOKKOS_GPU
if (std::is_same<DeviceType,Kokkos::Cuda>::value) { if (!host_flag) {
cayleyklein = t_sna_2ckp(Kokkos::ViewAllocateWithoutInitializing("sna:cayleyklein"), natom, nmax); cayleyklein = t_sna_2ckp(Kokkos::ViewAllocateWithoutInitializing("sna:cayleyklein"), natom, nmax);
ulisttot = t_sna_3c_ll(Kokkos::ViewAllocateWithoutInitializing("sna:ulisttot"),1,1,1); // dummy allocation ulisttot = t_sna_3c_ll(Kokkos::ViewAllocateWithoutInitializing("sna:ulisttot"),1,1,1); // dummy allocation
@ -2161,7 +2164,7 @@ double SNAKokkos<DeviceType>::memory_usage()
bytes += idxcg_max * sizeof(double); // cglist bytes += idxcg_max * sizeof(double); // cglist
#ifdef LMP_KOKKOS_GPU #ifdef LMP_KOKKOS_GPU
if (std::is_same<DeviceType,Kokkos::Cuda>::value) { if (!host_flag) {
auto natom_pad = (natom+32-1)/32; auto natom_pad = (natom+32-1)/32;