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This commit is contained in:
Stan Moore
2025-04-02 12:04:18 -06:00
parent 38df714672
commit 9cfcb971b9
2 changed files with 22 additions and 22 deletions
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6
src/KOKKOS/mliap_unified_kokkos.cpp
View File

@ -272,11 +272,11 @@ void LAMMPS_NS::update_pair_energy(MLIAPDataKokkosDevice *data, double *eij)
auto d_eatoms = data->eatoms;
auto d_pair_i= data->pair_i;
const auto nlocal = data->nlocal;
Kokkos::parallel_for(nlocal, KOKKOS_LAMBDA(int ii){
Kokkos::parallel_for(nlocal, KOKKOS_LAMBDA(int ii) {
d_eatoms[ii] = 0;
});
Kokkos::parallel_reduce(data->npairs, KOKKOS_LAMBDA(int ii, double &local_sum){
Kokkos::parallel_reduce(data->npairs, KOKKOS_LAMBDA(int ii, double &local_sum) {
int i = d_pair_i[ii];
double e = 0.5 * eij[ii];
@ -377,7 +377,7 @@ void LAMMPS_NS::update_atom_energy(MLIAPDataKokkosDevice *data, double *ei)
auto d_eatoms = data->eatoms;
const auto nlocal = data->nlocal;
Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(int i, double &local_sum){
Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(int i, double &local_sum) {
double e = ei[i];
d_eatoms[i] = e;

38
src/KOKKOS/pair_mliap_kokkos.cpp
View File

@ -336,9 +336,9 @@ int PairMLIAPKokkos<DeviceType>::forward_comm(CommType* copy_from_, CommType* co
static_assert( std::is_same_v<CommType,float>
|| std::is_same_v<CommType,double>,
"Unsupported CommType");
if constexpr ( std::is_same_v<CommType,float> ){
if constexpr ( std::is_same_v<CommType,float> ) {
comm_type = COMM_TYPE::FLOAT;
} else if constexpr ( std::is_same_v<CommType,double> ){
} else if constexpr ( std::is_same_v<CommType,double> ) {
comm_type = COMM_TYPE::DOUBLE;
}
copy_to = copy_to_;
@ -362,9 +362,9 @@ int PairMLIAPKokkos<DeviceType>::reverse_comm(CommType* copy_from_, CommType* co
static_assert( std::is_same_v<CommType,float>
|| std::is_same_v<CommType,double>,
"Unsupported CommType");
if constexpr ( std::is_same_v<CommType,float> ){
if constexpr ( std::is_same_v<CommType,float> ) {
comm_type = COMM_TYPE::FLOAT;
} else if constexpr ( std::is_same_v<CommType,double> ){
} else if constexpr ( std::is_same_v<CommType,double> ) {
comm_type = COMM_TYPE::DOUBLE;
}
copy_to = copy_to_;
@ -392,7 +392,7 @@ template <class DeviceType>
int PairMLIAPKokkos<DeviceType>::pack_forward_comm_kokkos(
int nv, DAT::tdual_int_1d idx_v, DAT::tdual_xfloat_1d &fill, int int2,
int *intp) {
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return pack_forward_comm_kokkos(nv,idx_v,fill,int2,intp,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -415,7 +415,7 @@ int PairMLIAPKokkos<DeviceType>::pack_forward_comm_kokkos(
auto val=fill.view<DeviceType>();
int nf=vec_len;
auto to=copy_to;
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i){
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i) {
int gstart=idx(i)*nf;
int start=i*nf;
for (int j=0;j<nf;++j)
@ -435,7 +435,7 @@ int PairMLIAPKokkos<DeviceType>::pack_forward_comm(int nv, int* idx_v, double *f
error->warning(FLERR,"PackForwardComm has only been tested on Kokkos devices");
first=false;
}
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return pack_forward_comm(nv,idx_v,fill,int2,intp,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -452,7 +452,7 @@ template <typename CommType>
int PairMLIAPKokkos<DeviceType>::pack_forward_comm(int nv, int* idx_v, double *fill,
int int2, int *intp, CommType *copy_to)
{
for (int i=0;i<nv;++i){
for (int i=0;i<nv;++i) {
int gstart=idx_v[i]*vec_len;
int start=i*vec_len;
for (int j=0;j<vec_len;++j)
@ -465,7 +465,7 @@ int PairMLIAPKokkos<DeviceType>::pack_forward_comm(int nv, int* idx_v, double *f
template <class DeviceType>
void PairMLIAPKokkos<DeviceType>::unpack_forward_comm_kokkos(
int nv, int first_up, DAT::tdual_xfloat_1d &fill) {
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return unpack_forward_comm_kokkos(nv,first_up,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -485,7 +485,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_forward_comm_kokkos(
auto val=fill.view<DeviceType>();
int nf=vec_len;
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i){
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i) {
int gstart=(first_up+i)*nf;
int start=i*nf;
for (int j=0;j<nf;++j) {
@ -499,7 +499,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_forward_comm_kokkos(
template<class DeviceType>
void PairMLIAPKokkos<DeviceType>::unpack_forward_comm(int nv, int first_up, double *fill)
{
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return unpack_forward_comm(nv,first_up,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -527,7 +527,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_forward_comm(
template<class DeviceType>
int PairMLIAPKokkos<DeviceType>::pack_reverse_comm_kokkos(int nv, int first_up, DAT::tdual_xfloat_1d &fill)
{
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return pack_reverse_comm_kokkos(nv,first_up,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -547,7 +547,7 @@ int PairMLIAPKokkos<DeviceType>::pack_reverse_comm_kokkos(int nv, int first_up,
{
int nf=vec_len;
auto val=fill.view<DeviceType>();
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i){
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i) {
int gstart=(first_up+i)*nf;
int start=i*nf;
for (int j=0;j<nf;++j) {
@ -561,7 +561,7 @@ int PairMLIAPKokkos<DeviceType>::pack_reverse_comm_kokkos(int nv, int first_up,
template<class DeviceType>
int PairMLIAPKokkos<DeviceType>::pack_reverse_comm(int nv, int first_up, double *fill)
{
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return pack_reverse_comm(nv,first_up,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -578,7 +578,7 @@ template<class DeviceType>
template<typename CommType>
int PairMLIAPKokkos<DeviceType>::pack_reverse_comm(int nv, int first_up, double *fill, CommType *copy_to)
{
for (int i=0;i<nv;++i){
for (int i=0;i<nv;++i) {
int gstart=(first_up+i)*vec_len;
int start=i*vec_len;
for (int j=0;j<vec_len;++j) {
@ -593,7 +593,7 @@ int PairMLIAPKokkos<DeviceType>::pack_reverse_comm(int nv, int first_up, double
template<class DeviceType>
void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm_kokkos(int nv, DAT::tdual_int_1d idx_v, DAT::tdual_xfloat_1d &fill)
{
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return unpack_reverse_comm_kokkos(nv,idx_v,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -615,7 +615,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm_kokkos(int nv, DAT::tdual_
auto val=fill.view<DeviceType>();
auto idx=idx_v.view<DeviceType>();
auto to=copy_to;
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i){
Kokkos::parallel_for(nv, KOKKOS_LAMBDA (int i) {
int gstart=idx(i)*nf;
int start=i*nf;
for (int j=0;j<nf;++j)
@ -628,7 +628,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm_kokkos(int nv, DAT::tdual_
template<class DeviceType>
void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm(int nv, int *idx, double *fill)
{
switch( comm_type ){
switch( comm_type ) {
case COMM_TYPE::FLOAT:
return unpack_reverse_comm(nv,idx,fill,std::get<float*>(copy_to));
case COMM_TYPE::DOUBLE:
@ -646,7 +646,7 @@ template<class DeviceType>
template<typename CommType>
void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm(int nv, int *idx, double *fill, CommType *copy_to)
{
for (int i=0;i<nv;++i){
for (int i=0;i<nv;++i) {
int gstart=idx[i]*vec_len;
int start=i*vec_len;
for (int j=0;j<vec_len;++j)