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https://github.com/TREX-CoE/qmckl.git
synced 2024-08-16 18:38:28 +02:00
Merge branch 'gpu' into gpu
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commit
7aad2a79a2
@ -108,6 +108,12 @@ int main() {
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#include <assert.h>
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#include <math.h>
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#include <cuda_runtime_api.h>
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#include "cublas_v2.h"
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#include <stdio.h>
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#include "qmckl.h"
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@ -5019,6 +5025,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
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ctx->jastrow.tmp_c = tmp_c;
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}
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/* Choose the correct compute function (depending on offload type) */
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#ifdef HAVE_HPC
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const bool gpu_offload = ctx->jastrow.gpu_offload;
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@ -5068,6 +5075,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
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ctx->jastrow.tmp_c);
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}
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ctx->jastrow.tmp_c_date = ctx->date;
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}
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@ -5107,6 +5115,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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ctx->jastrow.dtmp_c = dtmp_c;
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}
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#ifdef HAVE_HPC
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const bool gpu_offload = ctx->jastrow.gpu_offload;
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#else
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@ -5159,6 +5168,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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return rc;
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}
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ctx->jastrow.dtmp_c_date = ctx->date;
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}
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@ -5807,6 +5817,152 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_tmp_c_cuBlas (
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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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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c ) {
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qmckl_exit_code info;
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//Initialisation of cublas
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cublasHandle_t handle;
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if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS)
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{
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fprintf(stdout, "CUBLAS initialization failed!\n");
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exit(EXIT_FAILURE);
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}
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (cord_num <= 0) {
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return QMCKL_INVALID_ARG_2;
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}
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if (elec_num <= 0) {
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return QMCKL_INVALID_ARG_3;
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}
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if (nucl_num <= 0) {
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return QMCKL_INVALID_ARG_4;
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}
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const double alpha = 1.0;
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const double beta = 0.0;
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const int64_t M = elec_num;
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const int64_t N = nucl_num*(cord_num + 1);
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const int64_t K = elec_num;
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const int64_t LDA = elec_num;
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const int64_t LDB = elec_num;
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const int64_t LDC = elec_num;
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const int64_t af = elec_num*elec_num;
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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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#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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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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&(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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LDB, \
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&beta, \
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&(tmp_c[cf*(i+nw*cord_num)]), \
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LDC);
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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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info = QMCKL_FAILURE;
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return info;
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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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}
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cudaDeviceSynchronize();
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cublasDestroy(handle);
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#pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
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return info;
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}
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c (
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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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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c_cuBlas (
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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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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c_doc (
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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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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
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const int64_t cord_num,
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