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https://github.com/TREX-CoE/qmckl.git
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Merge branch 'gpu' into gpu
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commit
9b806aa071
11
configure.ac
11
configure.ac
@ -304,26 +304,27 @@ AS_IF([test "$enable_gpu" = "openacc"], [
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])
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# cuBLAS offloading
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AC_ARG_ENABLE(cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no)
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AC_ARG_WITH(cublas, [AS_HELP_STRING([--with-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$withval, HAVE_CUBLAS_OFFLOAD=no)
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AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
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AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines])
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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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@ -11,7 +11,7 @@
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\[
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J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
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\]
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In the following, we us the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and
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$R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|$.
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@ -58,7 +58,6 @@
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The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
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$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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@ -2352,6 +2351,7 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
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const double* ee_distance_rescaled,
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const double* ee_distance_rescaled_deriv_e,
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double* const factor_ee_deriv_e );
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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@ -2367,6 +2367,7 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
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double* const factor_ee_deriv_e );
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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_factor_ee_deriv_e (
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const qmckl_context context,
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@ -6239,6 +6240,19 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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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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@ -6270,6 +6284,7 @@ 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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#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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@ -6284,25 +6299,35 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
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&(tmp_c[nw*cord_num]), \
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LDC, cf, cord_num);
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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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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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#endif
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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