mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-09-27 03:51:09 +02:00
Add cublas batch Dgemm
This commit is contained in:
hoffer
parent
69b9e0fb89
commit
d4f0ccee3b
@ -109,11 +109,6 @@ int main() {
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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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@ -122,6 +117,13 @@ int main() {
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#include "qmckl_memory_private_func.h"
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#include "qmckl_jastrow_private_func.h"
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#include "qmckl_jastrow_private_type.h"
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#ifdef HAVE_CUBLAS_OFFLOAD
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#include <cuda_runtime_api.h>
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#include "cublas_v2.h"
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#endif
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#+end_src
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* Context
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@ -2030,7 +2032,6 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
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ctx->jastrow.bord_vector,
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ctx->electron.ee_distance_rescaled,
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ctx->electron.ee_distance_rescaled_deriv_e,
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ctx->jastrow.asymp_jasb,
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ctx->jastrow.factor_ee_deriv_e);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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@ -2061,14 +2062,13 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
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| ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
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| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
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| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_ee_deriv_e_f( &
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integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
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context, walk_num, elec_num, up_num, bord_num, &
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bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
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asymp_jasb, factor_ee_deriv_e) &
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factor_ee_deriv_e) &
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result(info)
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use qmckl
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implicit none
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@ -2077,10 +2077,9 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
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double precision , intent(in) :: bord_vector(bord_num + 1)
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double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
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double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO
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double precision , intent(in) :: asymp_jasb(2)
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double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
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integer*8 :: i, j, p, ipar, nw, ii
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integer*8 :: i, j, p, nw, ii
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double precision :: x, spin_fact, y
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double precision :: den, invden, invden2, invden3, xinv
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double precision :: lap1, lap2, lap3, third
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@ -2124,7 +2123,6 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
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invden2 = invden * invden
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invden3 = invden2 * invden
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xinv = 1.0d0 / (x + 1.0d-18)
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ipar = 1
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dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw)
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dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw)
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@ -2166,7 +2164,120 @@ integer function qmckl_compute_factor_ee_deriv_e_f( &
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end do
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end do
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end function qmckl_compute_factor_ee_deriv_e_f
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end function qmckl_compute_factor_ee_deriv_e_doc_f
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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_hpc(
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t up_num,
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const int64_t bord_num,
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const double* bord_vector,
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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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int64_t ii;
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double pow_ser_g[3];
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double dx[4];
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double x, spin_fact, y;
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double den, invden, invden2, invden3, xinv;
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double lap1, lap2, lap3, third;
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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 (walk_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 (bord_num <= 0) {
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return QMCKL_INVALID_ARG_4;
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}
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int ii = 0; ii < 4; ++ii) {
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for (int j = 0; j < elec_num; ++j) {
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factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0;
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}
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}
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}
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third = 1.0 / 3.0;
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for (int nw = 0; nw < walk_num; ++nw) {
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for (int i = 0; i < elec_num; ++i) {
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for (int j = 0; j < elec_num; ++j) {
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x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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if (fabs(x) < 1.0e-18) continue;
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for (int ii = 0; ii < 3; ++ii){
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pow_ser_g[ii] = 0.0;
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}
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spin_fact = 1.0;
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den = 1.0 + bord_vector[1] * x;
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invden = 1.0 / den;
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invden2 = invden * invden;
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invden3 = invden2 * invden;
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xinv = 1.0 / (x + 1.0e-18);
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dx[0] = ee_distance_rescaled_deriv_e[0 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[1] = ee_distance_rescaled_deriv_e[1 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[2] = ee_distance_rescaled_deriv_e[2 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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dx[3] = ee_distance_rescaled_deriv_e[3 \
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+ j * 4 + i * 4 * elec_num \
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+ nw * 4 * elec_num * elec_num];
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if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) {
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spin_fact = 0.5;
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}
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lap1 = 0.0;
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lap2 = 0.0;
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lap3 = 0.0;
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for (int ii = 0; ii < 3; ++ii) {
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x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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if (fabs(x) < 1.0e-18) continue;
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for (int p = 2; p < bord_num+1; ++p) {
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y = p * bord_vector[(p-1) + 1] * x;
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pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii];
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lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii];
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lap2 = lap2 + y;
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x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
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}
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lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii];
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factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \
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+ spin_fact * bord_vector[0] * dx[ii] * invden2 \
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+ pow_ser_g[ii] ;
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}
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ii = 3;
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lap2 = lap2 * dx[ii] * third;
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lap3 = lap3 + den * dx[ii];
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lap3 = lap3 * (spin_fact * bord_vector[0] * invden3);
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factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
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}
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}
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -2182,16 +2293,15 @@ end function qmckl_compute_factor_ee_deriv_e_f
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const double* bord_vector,
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const double* ee_distance_rescaled,
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const double* ee_distance_rescaled_deriv_e,
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const double* asymp_jasb,
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double* const factor_ee_deriv_e );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e &
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integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
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(context, &
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walk_num, &
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elec_num, &
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@ -2200,7 +2310,6 @@ end function qmckl_compute_factor_ee_deriv_e_f
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bord_vector, &
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ee_distance_rescaled, &
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ee_distance_rescaled_deriv_e, &
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asymp_jasb, &
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factor_ee_deriv_e) &
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bind(C) result(info)
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@ -2215,11 +2324,10 @@ end function qmckl_compute_factor_ee_deriv_e_f
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real (c_double ) , intent(in) :: bord_vector(bord_num+1)
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real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num)
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real (c_double ) , intent(in) :: asymp_jasb(2)
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real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f
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info = qmckl_compute_factor_ee_deriv_e_f &
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integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f
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info = qmckl_compute_factor_ee_deriv_e_doc_f &
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(context, &
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walk_num, &
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elec_num, &
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@ -2228,12 +2336,61 @@ end function qmckl_compute_factor_ee_deriv_e_f
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bord_vector, &
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ee_distance_rescaled, &
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ee_distance_rescaled_deriv_e, &
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asymp_jasb, &
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factor_ee_deriv_e)
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end function qmckl_compute_factor_ee_deriv_e
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end function qmckl_compute_factor_ee_deriv_e_doc
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t up_num,
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const int64_t bord_num,
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const double* bord_vector,
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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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qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t up_num,
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const int64_t bord_num,
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const double* bord_vector,
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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 :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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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t up_num,
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const int64_t bord_num,
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const double* bord_vector,
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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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#ifdef HAVE_HPC
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return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
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#else
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return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
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#endif
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}
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -2351,7 +2508,6 @@ assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
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#+end_src
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** Electron-nucleus component \(f_{en}\)
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@ -5035,7 +5191,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
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if (gpu_offload) {
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#ifdef HAVE_CUBLAS_OFFLOAD
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rc = qmckl_compute_tmp_c_cuBlas(context,
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rc = qmckl_compute_tmp_c_cublas_offload(context,
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ctx->jastrow.cord_num,
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ctx->electron.num,
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ctx->nucleus.num,
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@ -5124,7 +5280,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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if (gpu_offload) {
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#ifdef HAVE_CUBLAS_OFFLOAD
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rc = qmckl_compute_dtmp_c_cuBlas(context,
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rc = qmckl_compute_dtmp_c_cublas_offload(context,
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ctx->jastrow.cord_num,
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ctx->electron.num,
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ctx->nucleus.num,
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@ -5818,191 +5974,6 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (
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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])
|
||||
#pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
|
||||
{
|
||||
for (int nw=0; nw < walk_num; ++nw) {
|
||||
|
||||
int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
|
||||
&(een_rescaled_e[nw*(cord_num+1)]), \
|
||||
LDA, af, \
|
||||
&(een_rescaled_n[bf*nw]), \
|
||||
LDB, 0, \
|
||||
&beta, \
|
||||
&(tmp_c[nw*cord_num]), \
|
||||
LDC, cf, cord_num);
|
||||
|
||||
//Manage cublas ERROR
|
||||
if(cublasError != CUBLAS_STATUS_SUCCESS){
|
||||
printf("CUBLAS ERROR %d", cublasError);
|
||||
info = QMCKL_FAILURE;
|
||||
}else{
|
||||
info = QMCKL_SUCCESS;
|
||||
}
|
||||
}
|
||||
}
|
||||
cublasDestroy(handle);
|
||||
#pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
|
||||
|
||||
return info;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
qmckl_exit_code qmckl_compute_tmp_c_cuBlas_batched (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const tmp_c ) {
|
||||
|
||||
qmckl_exit_code info;
|
||||
|
||||
//Initialisation of cublas
|
||||
|
||||
cublasHandle_t handle;
|
||||
if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS)
|
||||
{
|
||||
fprintf(stdout, "CUBLAS initialization failed!\n");
|
||||
exit(EXIT_FAILURE);
|
||||
}
|
||||
|
||||
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (cord_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_2;
|
||||
}
|
||||
|
||||
if (elec_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_3;
|
||||
}
|
||||
|
||||
if (nucl_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_4;
|
||||
}
|
||||
|
||||
const double alpha = 1.0;
|
||||
const double beta = 0.0;
|
||||
|
||||
const int64_t M = elec_num;
|
||||
const int64_t N = nucl_num*(cord_num + 1);
|
||||
const int64_t K = elec_num;
|
||||
|
||||
const int64_t LDA = elec_num;
|
||||
const int64_t LDB = elec_num;
|
||||
const int64_t LDC = elec_num;
|
||||
|
||||
const int64_t af = elec_num*elec_num;
|
||||
const int64_t bf = elec_num*nucl_num*(cord_num+1);
|
||||
const int64_t cf = bf;
|
||||
|
||||
#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])
|
||||
#pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
|
||||
{
|
||||
|
||||
|
||||
for (int nw=0; nw < walk_num; ++nw) {
|
||||
for (int i=0; i<cord_num; ++i){
|
||||
|
||||
//CuBlas implementation
|
||||
int cublasError = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
|
||||
&(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
|
||||
LDA, \
|
||||
&(een_rescaled_n[bf*nw]), \
|
||||
LDB, \
|
||||
&beta, \
|
||||
&(tmp_c[cf*(i+nw*cord_num)]), \
|
||||
LDC);
|
||||
|
||||
//Manage cublas ERROR
|
||||
if(cublasError != CUBLAS_STATUS_SUCCESS){
|
||||
printf("CUBLAS ERROR %d", cublasError);
|
||||
info = QMCKL_FAILURE;
|
||||
return info;
|
||||
}else{
|
||||
info = QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
cudaDeviceSynchronize();
|
||||
cublasDestroy(handle);
|
||||
|
||||
|
||||
#pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
|
||||
|
||||
|
||||
return info;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
|
||||
|
||||
@ -6019,18 +5990,6 @@ qmckl_exit_code qmckl_compute_tmp_c (
|
||||
double* const tmp_c );
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_tmp_c_cuBlas (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const tmp_c );
|
||||
|
||||
#+end_src
|
||||
# #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc")
|
||||
|
||||
#+RESULTS:
|
||||
@ -6065,7 +6024,8 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
@ -6110,12 +6070,8 @@ qmckl_exit_code 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
|
||||
for (int64_t i=0 ; i<size_tmp_c ; ++i)
|
||||
tmp_c[i] = 0.;
|
||||
|
||||
#pragma acc loop independent gang worker vector collapse(5)
|
||||
for (int nw=0; nw < walk_num; ++nw) {
|
||||
for (int i=0; i<cord_num; ++i){
|
||||
@ -6126,14 +6082,13 @@ qmckl_exit_code qmckl_compute_tmp_c_acc_offload (const qmckl_context context,
|
||||
for (int l=0; l<elec_num; l++) {
|
||||
|
||||
// Single reduction
|
||||
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0;
|
||||
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];
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -6210,13 +6165,11 @@ qmckl_compute_tmp_c_omp_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 omp parallel copyout(tmp_c [0:size_tmp_c]) copyin(een_rescaled_e[0:size_e], een_rescaled_n[0:size_n])
|
||||
{
|
||||
#pragma omp loop independent gang worker vector
|
||||
for (int64_t i=0 ; i<size_tmp_c ; ++i)
|
||||
tmp_c[i] = 0.;
|
||||
|
||||
#pragma omp loop independent gang worker vector collapse(5)
|
||||
// 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){
|
||||
|
||||
@ -6226,14 +6179,13 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
|
||||
for (int l=0; l<elec_num; l++) {
|
||||
|
||||
// Single reduction
|
||||
tmp_c[l + k*stride_k_c + j*stride_j_c + i*stride_i_c + nw*stride_nw_c] = 0;
|
||||
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];
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -6262,7 +6214,7 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
|
||||
|
||||
**** cuBLAS offload :noexport:
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
#ifdef HAVE_CUBLAS_OFFLOAD
|
||||
qmckl_exit_code
|
||||
qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
|
||||
@ -6274,6 +6226,18 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
|
||||
const double* een_rescaled_n,
|
||||
double* const tmp_c )
|
||||
{
|
||||
qmckl_exit_code info;
|
||||
|
||||
//Initialisation of cublas
|
||||
|
||||
cublasHandle_t handle;
|
||||
if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS)
|
||||
{
|
||||
fprintf(stdout, "CUBLAS initialization failed!\n");
|
||||
exit(EXIT_FAILURE);
|
||||
}
|
||||
|
||||
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
@ -6291,14 +6255,6 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
|
||||
return QMCKL_INVALID_ARG_4;
|
||||
}
|
||||
|
||||
if (walk_num <= 0) {
|
||||
return QMCKL_INVALID_ARG_5;
|
||||
}
|
||||
|
||||
qmckl_exit_code info = QMCKL_SUCCESS;
|
||||
|
||||
const char TransA = 'N';
|
||||
const char TransB = 'N';
|
||||
const double alpha = 1.0;
|
||||
const double beta = 0.0;
|
||||
|
||||
@ -6314,23 +6270,45 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
|
||||
const int64_t bf = elec_num*nucl_num*(cord_num+1);
|
||||
const int64_t cf = bf;
|
||||
|
||||
for (int64_t nw=0; nw < walk_num; ++nw) {
|
||||
for (int64_t i=0; i<cord_num; ++i){
|
||||
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,
|
||||
&(een_rescaled_e[af*(i+nw*(cord_num+1))]), LDA,
|
||||
&(een_rescaled_n[bf*nw]), LDB, beta,
|
||||
&(tmp_c[cf*(i+nw*cord_num)]), LDC);
|
||||
#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])
|
||||
#pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
|
||||
{
|
||||
for (int nw=0; nw < walk_num; ++nw) {
|
||||
|
||||
int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
|
||||
&(een_rescaled_e[nw*(cord_num+1)]), \
|
||||
LDA, af, \
|
||||
&(een_rescaled_n[bf*nw]), \
|
||||
LDB, 0, \
|
||||
&beta, \
|
||||
&(tmp_c[nw*cord_num]), \
|
||||
LDC, cf, cord_num);
|
||||
|
||||
//Manage cublas ERROR
|
||||
if(cublasError != CUBLAS_STATUS_SUCCESS){
|
||||
printf("CUBLAS ERROR %d", cublasError);
|
||||
info = QMCKL_FAILURE;
|
||||
}else{
|
||||
info = QMCKL_SUCCESS;
|
||||
}
|
||||
}
|
||||
}
|
||||
cublasDestroy(handle);
|
||||
#pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
|
||||
|
||||
return info;
|
||||
}
|
||||
}
|
||||
#endif
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
#ifdef HAVE_CUBLAS_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (
|
||||
qmckl_exit_code
|
||||
qmckl_compute_tmp_c_cublas_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
@ -6555,8 +6533,6 @@ qmckl_compute_dtmp_c_hpc (const qmckl_context context,
|
||||
const int64_t bf = elec_num*nucl_num*(cord_num+1);
|
||||
const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
|
||||
|
||||
printf("COUCOU\n");
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp parallel for collapse(2)
|
||||
#endif
|
||||
@ -6589,7 +6565,8 @@ qmckl_exit_code qmckl_compute_dtmp_c_hpc (
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
|
||||
qmckl_exit_code
|
||||
qmckl_compute_dtmp_c_acc_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
@ -6632,18 +6609,13 @@ qmckl_exit_code 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 acc loop independent gang worker vector
|
||||
for (int64_t i=0 ; i<size_dtmp_c ; ++i)
|
||||
dtmp_c[i] = 0.;
|
||||
|
||||
#pragma loop independent gang worker vector collapse(6)
|
||||
#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++) {
|
||||
|
||||
@ -6654,7 +6626,7 @@ qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
|
||||
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;
|
||||
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] +
|
||||
@ -6740,13 +6712,11 @@ 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;
|
||||
|
||||
#pragma omp parallel copyout(dtmp_c [0:size_dtmp_c]) copyin(een_rescaled_e_deriv_e[0:size_e], een_rescaled_n[0:size_n])
|
||||
// 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
|
||||
for (int64_t i=0 ; i<size_dtmp_c ; ++i)
|
||||
dtmp_c[i] = 0.;
|
||||
|
||||
#pragma loop independent gang worker vector collapse(6)
|
||||
#pragma omp teams distribute parallel for collapse(6)
|
||||
for (int nw=0; nw < walk_num; nw++) {
|
||||
for (int i=0; i < cord_num; i++) {
|
||||
|
||||
@ -6795,15 +6765,16 @@ qmckl_exit_code qmckl_compute_dtmp_c_omp_offload (
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||
#ifdef HAVE_CUBLAS_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_cuBlas (const qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_compute_dtmp_c_cublas_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c )
|
||||
{
|
||||
double* const dtmp_c ) {
|
||||
|
||||
cublasHandle_t handle;
|
||||
if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS)
|
||||
@ -6855,17 +6826,6 @@ qmckl_exit_code qmckl_compute_dtmp_c_cuBlas (const qmckl_context context,
|
||||
#pragma omp target data use_device_ptr(een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c)
|
||||
{
|
||||
for (int64_t nw=0; nw < walk_num; ++nw) {
|
||||
/*
|
||||
for (int64_t i=0; i < cord_num; ++i) {
|
||||
int cublasError = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, \
|
||||
&(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \
|
||||
LDA, \
|
||||
&(een_rescaled_n[bf*nw]), \
|
||||
LDB, \
|
||||
&beta, \
|
||||
&(dtmp_c[cf*(i+nw*cord_num)]), \
|
||||
LDC);
|
||||
,*/
|
||||
//Manage CUBLAS ERRORS
|
||||
|
||||
int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, \
|
||||
@ -6902,7 +6862,7 @@ qmckl_exit_code qmckl_compute_dtmp_c_cuBlas (const qmckl_context context,
|
||||
#+RESULTS:
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||
#ifdef HAVE_CUBLAS_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_cuBlas (
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
|
||||
Loading…
Reference in New Issue
Block a user