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Fix compile for UVM

This commit is contained in:
Stan Moore 2020-03-11 12:17:53 -06:00
parent e298978da0
commit 0252d8c210
39 changed files with 194 additions and 178 deletions
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6
src/KOKKOS/angle_charmm_kokkos.h
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@ -63,13 +63,13 @@ class AngleCharmmKokkos : public AngleCharmm {
typedef ArrayTypes<DeviceType> AT;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d anglelist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
int nlocal,newton_bond;
int eflag,vflag;

6
src/KOKKOS/angle_class2_kokkos.cpp
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@ -158,7 +158,7 @@ KOKKOS_INLINE_FUNCTION
void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = anglelist(n,0);
const int i2 = anglelist(n,1);
@ -495,8 +495,8 @@ void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/angle_cosine_kokkos.cpp
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@ -141,7 +141,7 @@ KOKKOS_INLINE_FUNCTION
void AngleCosineKokkos<DeviceType>::operator()(TagAngleCosineCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = anglelist(n,0);
const int i2 = anglelist(n,1);
@ -284,8 +284,8 @@ void AngleCosineKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/angle_harmonic_kokkos.cpp
View File

@ -142,7 +142,7 @@ KOKKOS_INLINE_FUNCTION
void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = anglelist(n,0);
const int i2 = anglelist(n,1);
@ -302,8 +302,8 @@ void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/bond_class2_kokkos.h
View File

@ -63,13 +63,13 @@ class BondClass2Kokkos : public BondClass2 {
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d bondlist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
int nlocal,newton_bond;
int eflag,vflag;

6
src/KOKKOS/bond_fene_kokkos.cpp
View File

@ -166,7 +166,7 @@ void BondFENEKokkos<DeviceType>::operator()(TagBondFENECompute<NEWTON_BOND,EVFLA
if (d_error_flag()) return;
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = bondlist(n,0);
const int i2 = bondlist(n,1);
@ -320,8 +320,8 @@ void BondFENEKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/bond_harmonic_kokkos.h
View File

@ -63,13 +63,13 @@ class BondHarmonicKokkos : public BondHarmonic {
typedef ArrayTypes<DeviceType> AT;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d bondlist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
int nlocal,newton_bond;
int eflag,vflag;

2
src/KOKKOS/dihedral_charmm_kokkos.cpp
View File

@ -201,7 +201,7 @@ KOKKOS_INLINE_FUNCTION
void DihedralCharmmKokkos<DeviceType>::operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int &n, EVM_FLOAT& evm) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = dihedrallist(n,0);
const int i2 = dihedrallist(n,1);

8
src/KOKKOS/dihedral_charmm_kokkos.h
View File

@ -134,13 +134,13 @@ class DihedralCharmmKokkos : public DihedralCharmm {
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom_pair;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom_pair;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom_pair;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom_pair;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom_pair;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom_pair;
int nlocal,newton_bond;
int eflag,vflag;

6
src/KOKKOS/dihedral_class2_kokkos.cpp
View File

@ -197,7 +197,7 @@ KOKKOS_INLINE_FUNCTION
void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = dihedrallist(n,0);
const int i2 = dihedrallist(n,1);
@ -1015,8 +1015,8 @@ void DihedralClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/dihedral_harmonic_kokkos.cpp
View File

@ -158,7 +158,7 @@ KOKKOS_INLINE_FUNCTION
void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = dihedrallist(n,0);
const int i2 = dihedrallist(n,1);
@ -414,8 +414,8 @@ void DihedralHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, co
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

6
src/KOKKOS/dihedral_opls_kokkos.cpp
View File

@ -157,7 +157,7 @@ KOKKOS_INLINE_FUNCTION
void DihedralOPLSKokkos<DeviceType>::operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
const int i1 = dihedrallist(n,0);
const int i2 = dihedrallist(n,1);
@ -419,8 +419,8 @@ void DihedralOPLSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

4
src/KOKKOS/fix_qeq_reax_kokkos.h
View File

@ -200,8 +200,8 @@ class FixQEqReaxKokkos : public FixQEqReax {
HAT::t_ffloat_2d h_s_hist, h_t_hist;
typename AT::t_ffloat_2d_randomread r_s_hist, r_t_hist;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, DeviceType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated> dup_o;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, DeviceType, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated> ndup_o;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, typename KKDevice<DeviceType>::value, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated> dup_o;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, typename KKDevice<DeviceType>::value, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated> ndup_o;
void init_shielding_k();
void init_hist();

6
src/KOKKOS/fix_rx_kokkos.cpp
View File

@ -1908,7 +1908,7 @@ void FixRxKokkos<DeviceType>::operator()(Tag_FixRxKokkos_firstPairOperator<WT_FL
{
// Create an atomic view of sumWeights and dpdThetaLocal. Only needed
// for Half/thread scenarios.
typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename KKDevice<DeviceType>::value, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
AtomicViewType a_sumWeights = d_sumWeights;
@ -2083,8 +2083,8 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
{
// Create an atomic view of sumWeights and dpdThetaLocal. Only needed
// for Half/thread scenarios.
//typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
//typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename KKDevice<DeviceType>::value, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename KKDevice<DeviceType>::value, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
AtomicViewType a_sumWeights = d_sumWeights;

8
src/KOKKOS/improper_class2_kokkos.cpp
View File

@ -188,7 +188,7 @@ KOKKOS_INLINE_FUNCTION
void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2Compute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
int i, j, k;
F_FLOAT delr[3][3],rmag[3],rinvmag[3],rmag2[3];
@ -660,7 +660,7 @@ KOKKOS_INLINE_FUNCTION
void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2AngleAngle<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
int i,j,k;
F_FLOAT eimproper;
@ -1010,8 +1010,8 @@ void ImproperClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
F_FLOAT v[6];
// The eatom and vatom arrays are atomic
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_either) {
if (eflag_global) {

2
src/KOKKOS/improper_class2_kokkos.h
View File

@ -75,7 +75,7 @@ class ImproperClass2Kokkos : public ImproperClass2 {
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d improperlist;
DAT::tdual_efloat_1d k_eatom;

6
src/KOKKOS/improper_harmonic_kokkos.h
View File

@ -64,13 +64,13 @@ class ImproperHarmonicKokkos : public ImproperHarmonic {
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d improperlist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
int nlocal,newton_bond;
int eflag,vflag;

14
src/KOKKOS/kokkos_type.h
View File

@ -163,6 +163,20 @@ t_scalar3<Scalar> operator *
typedef Kokkos::DefaultExecutionSpace LMPDeviceType;
typedef Kokkos::HostSpace::execution_space LMPHostType;
// Need to use Cuda UVM memory space for Host execution space
template<class DeviceType>
class KKDevice {
public:
#if defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_ENABLE_CUDA_UVM)
typedef Kokkos::Device<DeviceType,LMPDeviceType::memory_space> value;
#else
typedef Kokkos::Device<DeviceType,typename DeviceType::memory_space> value;
#endif
};
// set ExecutionSpace stuct with variable "space"
template<class Device>

8
src/KOKKOS/pair_coul_dsf_kokkos.cpp
View File

@ -227,8 +227,8 @@ KOKKOS_INLINE_FUNCTION
void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
// The f array is atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0);
@ -323,8 +323,8 @@ void PairCoulDSFKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (EFLAG) {
if (eflag_atom) {

8
src/KOKKOS/pair_coul_wolf_kokkos.cpp
View File

@ -228,8 +228,8 @@ KOKKOS_INLINE_FUNCTION
void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
// The f array is atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0);
@ -325,8 +325,8 @@ void PairCoulWolfKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (EFLAG) {
if (eflag_atom) {

12
src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
View File

@ -389,7 +389,7 @@ KOKKOS_INLINE_FUNCTION
void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const int &ii, EV_FLOAT& ev) const {
// The f array is atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@ -473,9 +473,9 @@ KOKKOS_INLINE_FUNCTION
void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const int &ii, EV_FLOAT& ev) const {
// These array are atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_duCond = d_duCond;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_duMech = d_duMech;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_duCond = d_duCond;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_duMech = d_duMech;
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@ -697,8 +697,8 @@ void PairDPDfdtEnergyKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, co
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (EFLAG) {
if (eflag_atom) {

16
src/KOKKOS/pair_eam_alloy_kokkos.h
View File

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

16
src/KOKKOS/pair_eam_fs_kokkos.h
View File

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

16
src/KOKKOS/pair_eam_kokkos.h
View File

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

16
src/KOKKOS/pair_exp6_rx_kokkos.cpp
View File

@ -442,9 +442,9 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
}
// These arrays are atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;
int i,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
@ -1183,9 +1183,9 @@ KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT& ev) const
{
// These arrays are atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCG = uCG;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_uCGnew = uCGnew;
int tid = 0;
#ifndef KOKKOS_ENABLE_CUDA
@ -2562,8 +2562,8 @@ void PairExp6rxKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const in
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (EFLAG) {
if (eflag_atom) {

6
src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
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@ -320,8 +320,8 @@ KOKKOS_INLINE_FUNCTION
void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const int ii, EV_FLOAT &ev) const {
// The f and torque arrays are atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
const int i = d_ilist[ii];
const X_FLOAT xtmp = x(i,0);
@ -549,7 +549,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT &ev, int
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
{
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
F_FLOAT v[6];

12
src/KOKKOS/pair_kokkos.h
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@ -66,17 +66,17 @@ struct PairComputeFunctor {
// The force array is atomic for Half/Thread neighbor style
//Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,
// device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,device_type,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_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;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
//Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
// device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > eatom;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,device_type,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_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::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,
// device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,device_type,Kokkos::Experimental::ScatterSum,NeedDup<NEIGHFLAG,device_type>::value > dup_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;

8
src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
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@ -270,7 +270,7 @@ KOKKOS_INLINE_FUNCTION
void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>, const int &ii, EV_FLOAT& ev) const {
// The f array is atomic for Half/Thread neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
int i,jj,jnum,itype,jtype,itable;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
@ -532,7 +532,7 @@ void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXComputeLoca
// The rho array is atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_rho = rho;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_rho = rho;
const int i = d_ilist[ii];
@ -771,8 +771,8 @@ void PairMultiLucyRXKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, con
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (EFLAG) {
if (eflag_atom) {

10
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -2477,7 +2477,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV
auto v_f = ScatterViewHelper<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>();
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,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 a_CdDelta = v_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
@ -2792,7 +2792,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
auto v_CdDelta = ScatterViewHelper<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>();
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,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>();
// in reaxc_torsion_angles: j = i, k = j, i = k;
@ -3311,9 +3311,9 @@ template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxCKokkos<DeviceType>::operator()(PairReaxUpdateBond<NEIGHFLAG>, const int &ii) const {
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;
Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,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_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_Cdbopi2 = d_Cdbopi2;
//auto a_Cdbo = dup_Cdbo.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
//auto a_Cdbopi = dup_Cdbopi.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
//auto a_Cdbopi2 = dup_Cdbopi2.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

36
src/KOKKOS/pair_reaxc_kokkos.h
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@ -399,25 +399,25 @@ 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_Cdbo, d_Cdbopi, d_Cdbopi2, d_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_total_bo;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_CdDelta;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbo;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,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::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<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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*[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**, 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,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,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_Cdbopi2;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_total_bo;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_CdDelta;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_dDeltap_self;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbo;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi;
Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_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,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<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*[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**, 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,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,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_Cdbopi2;
int need_dup;

8
src/KOKKOS/pair_snap_kokkos.h
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@ -181,10 +181,10 @@ inline double dist2(double* x,double* y);
typename AT::t_int_1d_randomread type;
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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*[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*[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*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);

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;
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,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<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
typename AT::t_int_1d_randomread d_type2frho;
typename AT::t_int_2d_randomread d_type2rhor;

26
src/KOKKOS/pair_table_rx_kokkos.cpp
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@ -284,11 +284,11 @@ ev_tally(
F_FLOAT delx, F_FLOAT dely, F_FLOAT delz,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom)
{
if (eflag) {
@ -399,15 +399,15 @@ compute_item(
typename ArrayTypes<DeviceType>::t_ffloat_2d const& d_cutsq,
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& f,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCG,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCGnew,
int isite1, int isite2,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const,
@ -418,11 +418,11 @@ compute_item(
int vflag_atom,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom) {
EV_FLOAT ev;
auto i = d_ilist(ii);
@ -544,14 +544,16 @@ static void compute_all_items(
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq,
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
int isite1, int isite2,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
int eflag,
@ -561,11 +563,11 @@ static void compute_all_items(
int vflag_atom,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
typename KKDevice<DeviceType>::value,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom) {
if (eflag || vflag) {
Kokkos::parallel_reduce(inum,

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;
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,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<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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;

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;
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,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<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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;

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;
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,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*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,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<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
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;

10
src/KOKKOS/pair_vashishta_kokkos.cpp
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@ -234,7 +234,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
@ -780,8 +780,8 @@ void PairVashishtaKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const
// The eatom and vatom arrays are atomic for half/thread neighbor list
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_atom) {
@ -856,8 +856,8 @@ void PairVashishtaKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, cons
// The eatom and vatom arrays are atomic for half/thread neighbor list
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_atom) {
epairthird = THIRD * (evdwl + ecoul);

2
src/KOKKOS/pppm_kokkos.cpp
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@ -1670,7 +1670,7 @@ KOKKOS_INLINE_FUNCTION
void PPPMKokkos<DeviceType>::operator()(TagPPPM_make_rho_atomic, const int &i) const
{
// The density_brick array is atomic for Half/Thread neighbor style
Kokkos::View<FFT_SCALAR***,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_density_brick = d_density_brick;
Kokkos::View<FFT_SCALAR***,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_density_brick = d_density_brick;
int nx = d_part2grid(i,0);
int ny = d_part2grid(i,1);

4
src/KOKKOS/sna_kokkos.h
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@ -89,7 +89,7 @@ class SNAKokkos {
public:
typedef Kokkos::View<int*, DeviceType> t_sna_1i;
typedef Kokkos::View<double*, DeviceType> t_sna_1d;
typedef Kokkos::View<double*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;
typedef Kokkos::View<double*, typename KKDevice<DeviceType>::value, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;
typedef Kokkos::View<int**, DeviceType> t_sna_2i;
typedef Kokkos::View<double**, DeviceType> t_sna_2d;
typedef Kokkos::View<double**, Kokkos::LayoutLeft, DeviceType> t_sna_2d_ll;
@ -99,7 +99,7 @@ public:
typedef Kokkos::View<double*****, DeviceType> t_sna_5d;
typedef Kokkos::View<SNAcomplex*, DeviceType> t_sna_1c;
typedef Kokkos::View<SNAcomplex*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1c_atomic;
typedef Kokkos::View<SNAcomplex*, typename KKDevice<DeviceType>::value, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1c_atomic;
typedef Kokkos::View<SNAcomplex**, DeviceType> t_sna_2c;
typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutLeft, DeviceType> t_sna_2c_ll;
typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutRight, DeviceType> t_sna_2c_lr;