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Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu

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Conflicts:
	org/qmckl_jastrow.org
This commit is contained in:
Anthony Scemama 2022-04-07 17:07:41 +02:00
commit 185c1c3cb7
1 changed files with 44 additions and 45 deletions
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@ -5916,7 +5916,7 @@ qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num;
const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num;
#pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n])
#pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n])
{
#pragma acc loop independent gang worker vector collapse(5)
for (int nw=0; nw < walk_num; ++nw) {
@ -5931,17 +5931,16 @@ qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0.;
for (int m=0; m<elec_num; m++) {
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] =
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] +
een_rescaled_e[l + m*stride_m_e + i*stride_i_e + nw*stride_nw_e] *
een_rescaled_n[m + k*stride_k_n + j*stride_j_n + nw*stride_nw_n];
}
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] +
een_rescaled_e[l + m*stride_m_e + i*stride_i_e + nw*stride_nw_e] *
een_rescaled_n[m + k*stride_k_n + j*stride_j_n + nw*stride_nw_n];
}
}
}
}
}
}
}
return QMCKL_SUCCESS;
}
@ -6013,10 +6012,10 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num;
#pragma omp target teams distribute parallel for collapse(5) \
map(to:een_rescaled_e[0:size_e], \
een_rescaled_n[0:size_n]) \
map(from:tmp_c[0:size_tmp_c])
// WARNING This implementation seems unomptimized
#pragma omp target map(from:tmp_c[0:size_tmp_c]) map(to:een_rescaled_e[0:size_e], een_rescaled_n[0:size_n])
{
#pragma omp teams distribute parallel for collapse(5)
for (int nw=0; nw < walk_num; ++nw) {
for (int i=0; i<cord_num; ++i){
@ -6033,12 +6032,12 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
een_rescaled_e[l + m*stride_m_e + i*stride_i_e + nw*stride_nw_e] *
een_rescaled_n[m + k*stride_k_n + j*stride_j_n + nw*stride_nw_n];
}
}
}
}
}
}
}
return QMCKL_SUCCESS;
}
@ -6471,37 +6470,36 @@ qmckl_compute_dtmp_c_acc_offload (
const int64_t stride_j_n = stride_k_n * nucl_num;
const int64_t stride_nw_n = stride_j_n * (cord_num+1);
const int64_t size_dtmp_c = walk_num*cord_num*(cord_num+1)*nucl_num*4*elec_num;
const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num;
const int64_t size_e = walk_num*(cord_num+1)*elec_num*4*elec_num;
#pragma acc parallel copyout(dtmp_c [0:size_dtmp_c]) copyin(een_rescaled_e_deriv_e[0:size_e], een_rescaled_n[0:size_n])
{
#pragma loop independent gang worker vector collapse(6)
for (int nw=0; nw < walk_num; nw++) {
for (int i=0; i < cord_num; i++) {
#pragma acc loop independent gang worker vector collapse(6)
for (int nw=0; nw < walk_num; nw++) {
for (int i=0; i < cord_num; i++) {
// Single DGEMM
for(int j=0; j<cord_num+1; j++) {
for(int k=0; k<nucl_num; k++) {
for(int l=0; l<4; l++) {
for(int m=0; m<elec_num; m++) {
// Single DGEMM
for(int j=0; j<cord_num+1; j++) {
for(int k=0; k<nucl_num; k++) {
for(int l=0; l<4; l++) {
for(int m=0; m<elec_num; m++) {
// Single reduction
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0.;
for(int n=0; n<elec_num; n++){
// Single reduction
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0.;
for(int n=0; n<elec_num; n++){
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] =
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] +
een_rescaled_e_deriv_e[m + l * stride_l_e + n * stride_n_e + i * stride_i_e + nw * stride_nw_e] *
een_rescaled_n[n + k * stride_k_n + j * stride_j_n + nw * stride_nw_n];
}
}
}
}
}
}
}
}
}
}
return QMCKL_SUCCESS;
@ -6575,34 +6573,35 @@ qmckl_exit_code qmckl_compute_dtmp_c_omp_offload (
const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num;
const int64_t size_e = walk_num*(cord_num+1)*elec_num*4*elec_num;
// WARNING This implementation seems unomptimized
#pragma omp target map(from:dtmp_c[0:size_dtmp_c]) map(to:een_rescaled_e_deriv_e[0:size_e], een_rescaled_n[0:size_n])
{
#pragma omp target teams distribute parallel for collapse(6) \
map(to:een_rescaled_e_deriv_e[0:size_e], \
een_rescaled_n[0:size_n]), \
map(from:dtmp_c[0:size_dtmp_c])
for (int nw=0; nw < walk_num; nw++) {
for (int i=0; i < cord_num; i++) {
#pragma omp teams distribute parallel for collapse(6)
for (int nw=0; nw < walk_num; nw++) {
for (int i=0; i < cord_num; i++) {
// Single DGEMM
for(int j=0; j<cord_num+1; j++) {
for(int k=0; k<nucl_num; k++) {
for(int l=0; l<4; l++) {
for(int m=0; m<elec_num; m++) {
// Single DGEMM
for(int j=0; j<cord_num+1; j++) {
for(int k=0; k<nucl_num; k++) {
for(int l=0; l<4; l++) {
for(int m=0; m<elec_num; m++) {
// Single reduction
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0.;
for(int n=0; n<elec_num; n++){
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] =
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] +
een_rescaled_e_deriv_e[m + l * stride_l_e + n * stride_n_e + i * stride_i_e + nw * stride_nw_e] *
een_rescaled_n[n + k * stride_k_n + j * stride_j_n + nw * stride_nw_n];
}
}
// Single reduction
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0;
for(int n=0; n<elec_num; n++){
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] =
dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] +
een_rescaled_e_deriv_e[m + l * stride_l_e + n * stride_n_e + i * stride_i_e + nw * stride_nw_e] *
een_rescaled_n[n + k * stride_k_n + j * stride_j_n + nw * stride_nw_n];
}
}
}
}
}
}
}
}
return QMCKL_SUCCESS;
}