mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Merge branch 'gpu' into jastrow_hpc
This commit is contained in:
Gianfranco Abrusci
commit
4ee83a48d0
@ -310,20 +310,21 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
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case $CC in
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*gcc*)
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CFLAGS="$CFLAGS -fopenacc"
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CFLAGS="$CFLAGS -fopenmp"
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LDFLAGS="-lcublas"
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;;
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*nvc*)
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CFLAGS="$CFLAGS -acc=gpu"
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CFLAGS="$CFLAGS -mp=gpu -cudalib=cublas"
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;;
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esac
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case $FC in
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*gfortran*)
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FCFLAGS="$FCFLAGS -fopenacc"
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FCFLAGS="$FCFLAGS -fopenmp"
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;;
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*nvfortran*)
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FCFLAGS="$FCFLAGS -acc=gpu"
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FCFLAGS="$FCFLAGS -mp=gpu -cudalib=cublas"
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;;
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esac
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])
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@ -6024,7 +6024,8 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#ifdef HAVE_OPENACC_OFFLOAD
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qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
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qmckl_exit_code
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qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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@ -6071,7 +6072,7 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
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#pragma acc parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n])
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{
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#pragma acc loop independent gang worker vector collapse(5)
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#pragma acc loop independent gang worker vector collapse(5)
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for (int nw=0; nw < walk_num; ++nw) {
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for (int i=0; i<cord_num; ++i){
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@ -6081,7 +6082,7 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
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for (int l=0; l<elec_num; l++) {
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// Single reduction
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0;
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0.;
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for (int m=0; m<elec_num; m++) {
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] =
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] +
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@ -6164,6 +6165,7 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
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const int64_t size_e = walk_num*(cord_num+1)*elec_num*elec_num;
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const int64_t size_n = walk_num*(cord_num+1)*nucl_num*elec_num;
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// WARNING This implementation seems unomptimized
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#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])
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{
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@ -6177,7 +6179,7 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
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for (int l=0; l<elec_num; l++) {
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// Single reduction
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0;
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0.;
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for (int m=0; m<elec_num; m++) {
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] =
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tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] +
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@ -6214,6 +6216,7 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#ifdef HAVE_CUBLAS_OFFLOAD
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qmckl_exit_code
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qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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@ -6268,16 +6271,19 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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const int64_t bf = elec_num*nucl_num*(cord_num+1);
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const int64_t cf = bf;
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info = QMCKL_SUCCESS;
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#pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
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#pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
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{
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#pragma omp target teams distribute parallel for collapse(2)
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for (int nw=0; nw < walk_num; ++nw) {
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for (int i=0; i<cord_num; ++i){
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//CuBlas implementation
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int cublasError = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
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cublasStatus_t cublasError =
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
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&(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
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LDA, \
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&(een_rescaled_n[bf*nw]), \
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@ -6286,6 +6292,7 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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&(tmp_c[cf*(i+nw*cord_num)]), \
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LDC);
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/*
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//Manage cublas ERROR
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if(cublasError != CUBLAS_STATUS_SUCCESS){
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printf("CUBLAS ERROR %d", cublasError);
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@ -6294,6 +6301,7 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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}else{
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info = QMCKL_SUCCESS;
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}
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*/
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}
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@ -6314,7 +6322,8 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#ifdef HAVE_CUBLAS_OFFLOAD
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qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (
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qmckl_exit_code
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qmckl_compute_tmp_c_cublas_offload (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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@ -6539,8 +6548,6 @@ qmckl_compute_dtmp_c_hpc (const qmckl_context context,
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const int64_t bf = elec_num*nucl_num*(cord_num+1);
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const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
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printf("COUCOU\n");
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#ifdef HAVE_OPENMP
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#pragma omp parallel for collapse(2)
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#endif
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@ -6573,7 +6580,8 @@ qmckl_exit_code qmckl_compute_dtmp_c_hpc (
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#ifdef HAVE_OPENACC_OFFLOAD
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qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
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qmckl_exit_code
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qmckl_compute_dtmp_c_acc_offload (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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@ -6633,7 +6641,7 @@ qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
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for(int m=0; m<elec_num; m++) {
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// Single reduction
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dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0;
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dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] = 0.;
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for(int n=0; n<elec_num; n++){
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dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] =
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dtmp_c[m + l * stride_l_d + k * stride_k_d + j * stride_j_d + i * stride_i_d + nw * stride_nw_d] +
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@ -6772,7 +6780,8 @@ qmckl_exit_code qmckl_compute_dtmp_c_omp_offload (
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#ifdef HAVE_CUBLAS_OFFLOAD
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qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload (
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qmckl_exit_code
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qmckl_compute_dtmp_c_cublas_offload (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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