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Prepared for more DGEMM

This commit is contained in:
Anthony Scemama 2023-07-16 20:34:35 +02:00
parent 389b217f8a
commit 2df6c19772
3 changed files with 133 additions and 141 deletions
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184
devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f
View File

@ -457,102 +457,60 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
integer :: u,v,i,j,beta,gam,a,b
double precision :: max_r2_local
integer :: block_size, iblock, k
block_size = 16
call set_multiple_levels_omp(.False.)
!$omp parallel &
!$omp shared(nO,nV,r2,cc_space_v_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2(u,v,beta,gam) = cc_space_v_oovv(u,v,beta,gam)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
double precision, allocatable :: A1(:,:,:,:)
allocate(A1(nO,nO,nO,nO))
call compute_A1_chol(nO,nV,t1,t2,tau,A1)
call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
1d0, A1, size(A1,1) * size(A1,2), &
tau, size(tau,1) * size(tau,2), &
1d0, r2, size(r2,1) * size(r2,2))
deallocate(A1)
double precision, allocatable :: Y_oooo(:,:,:,:)
allocate(Y_oooo(nO,nO,nO,nO))
integer :: block_size, iblock, k
block_size = 16
double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
double precision, dimension(:,:), allocatable :: tmp_cc2
! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau,cc_space_v_vo_chol, &
cc_space_v_vv_chol, r2)
! call dgemm('N','N', nO, nO*nO*nO, nV, &
! 1d0, t1 , size(t1,1), &
! cc_space_v_vooo, size(cc_space_v_vooo,1), &
! 0d0, Y_oooo, size(Y_oooo,1))
!
! !$omp parallel &
! !$omp private(u,v,i,j) &
! !$omp default(shared)
! !$omp do collapse(2)
! do j = 1, nO
! do i = 1, nO
! do v = 1, nO
! do u = 1, nO
! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
! enddo
! enddo
! enddo
! enddo
! !$omp end do
! !$omp end parallel
!
! deallocate(Y_oooo)
!
! ! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
! call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
! 1d0, tau , size(tau,1) * size(tau,2), &
! cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
! 1d0, A1 , size(A1,1) * size(A1,2))
!
! call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
! 1d0, A1, size(A1,1) * size(A1,2), &
! tau, size(tau,1) * size(tau,2), &
! 0d0, r2, size(r2,1) * size(r2,2))
!
! deallocate(A1)
! allocate(tmp_cc(cholesky_mo_num,nV,nV))
! call gemm0(nO, nV, cholesky_mo_num, cc_space_v_vo_chol, t1, tmp_cc)
!
!! call dgemm('N','N', cholesky_mo_num*nV, nV, nO, 1.d0, &
!! cc_space_v_vo_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_mo_num*nV)
!
! call set_multiple_levels_omp(.False.)
!
! !$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
! allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV))
! !$OMP DO
! do gam = 1, nV
!!
! do a=1,nV
! do k=1,cholesky_mo_num
! tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
! enddo
! enddo
!
! do iblock = 1, nV, block_size
!
! call gemm1(iblock-1, nV, cholesky_mo_num, tmp_cc, cc_space_v_vv_chol(1,1,gam), tmpB1)
!
!! call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
!! -1.d0, tmp_cc(1,1,iblock), cholesky_mo_num, &
!! cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, &
!! 0.d0, tmpB1, nV*block_size)
!
! call gemm2(iblock-1, nV, cholesky_mo_num, tmp_cc2, cc_space_v_vv_chol, tmpB1)
!
!! call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, &
!! cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
!! tmp_cc2, cholesky_mo_num, &
!! 1.d0, tmpB1, nV*block_size)
!
! do beta = iblock, min(nV, iblock+block_size-1)
! do b = 1, nV
! do a = 1, nV
! B1(a,b,beta-iblock+1) = tmpB1(a,beta-iblock+1,b)
! enddo
! enddo
! enddo
!
! call gemm3(iblock-1, nO, nV, gam-1, tau, B1, r2)
!
!! call dgemm('N','N',nO*nO,min(block_size, nV-iblock+1),nV*nV, &
!! 1d0, tau, nO*nO, &
!! B1 , nV*nV, &
!! 1d0, r2(1,1,iblock,gam), nO*nO)
! enddo
!
! enddo
! !$OMP ENDDO
!
! deallocate(B1, tmpB1, tmp_cc2)
! !$OMP END PARALLEL
!
! deallocate(tmp_cc)
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau, &
cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, &
r2)
double precision, allocatable :: X_oovv(:,:,:,:)
allocate(X_oovv(nO,nO,nV,nV))
@ -1021,58 +979,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
end
! A1
subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(in) :: tau(nO, nO, nV, nV)
double precision, intent(out) :: A1(nO, nO, nO, nO)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
double precision, allocatable :: Y_oooo(:,:,:,:)
allocate(Y_oooo(nO,nO,nO,nO))
! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
call dgemm('N','N', nO, nO*nO*nO, nV, &
1d0, t1 , size(t1,1), &
cc_space_v_vooo, size(cc_space_v_vooo,1), &
0d0, Y_oooo, size(Y_oooo,1))
!$omp parallel &
!$omp private(u,v,i,j) &
!$omp default(shared)
!$omp do collapse(2)
do j = 1, nO
do i = 1, nO
do v = 1, nO
do u = 1, nO
A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(Y_oooo)
! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
1d0, tau , size(tau,1) * size(tau,2), &
cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
1d0, A1 , size(A1,1) * size(A1,2))
end
! g_occ

81
devel/ccsd_gpu/gpu.c
View File

@ -1,5 +1,6 @@
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <omp.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
@ -63,6 +64,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* tau,
double* cc_space_v_vo_chol,
double* cc_space_v_vv_chol,
double* cc_space_v_oooo,
double* cc_space_v_vooo,
double* cc_space_v_oovv,
double* r2)
{
double* d_tau;
@ -134,6 +138,83 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* d_tmpB1;
cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
#pragma sections
{
#pragma omp section
for (size_t i=0 ; i<nO*nO*nV*nV ; ++i)
{
r2[i] += cc_space_v_oovv[i];
}
#pragma omp section
{
double* d_cc_space_v_vooo;
cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
double* d_Y_oooo;
cudaMalloc((void**)&d_Y_oooo, nO*nO*nO*nO*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO ; n=nO*nO*nO; k=nV;
A = d_t1 ; lda = nO;
B = d_cc_space_v_vooo ; ldb = nO;
C = d_Y_oooo; ldc = nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
cudaFree(d_cc_space_v_vooo);
double* d_A1;
cudaMalloc((void**)&d_A1, nO*nO*nO*nO*sizeof(double));
double* d_cc_space_v_oooo;
cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
alpha = 1.0;
beta = 1.0;
A = d_cc_space_v_oooo; lda = nO*nO;
B = d_Y_oooo; ldb = nO*nO;
C = d_A1; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nO*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
alpha = 1.0;
beta = 1.0;
A = d_A1[nO*nO*(i+nO*j)]; lda = nO;
B = d_Y_oooo[nO*nO*(j+nO*i)]; ldb = nO;
C = d_A1[nO*nO*(i+nO*j)]; ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_Y_oooo);
double* d_cc_space_v_vvoo;
cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
alpha = 1.0;
beta = 1.0;
m=nO*nO ; n=nO*nO; k=nV*nV;
A = d_tau ; lda = nO*nO;
B = d_cc_space_v_vvoo ; ldb = nV*nV;
C = d_A1; ldc = nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
cudafree(d_cc_space_v_vvoo);
alpha = 1.0;
beta = 0.0;
m=nO*nO ; n=nV*nV; k=nO*nO;
A = d_A1 ; lda = nO*nO;
B = d_tau ; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
cudafree(A1);
}
}
#pragma omp for
for (size_t gam=0 ; gam<nV ; ++gam)
{

9
devel/ccsd_gpu/gpu_module.f90
View File

@ -4,14 +4,19 @@ module gpu_module
implicit none
interface
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, &
t1,tau,cc_space_v_vo_chol,cc_space_v_vv_chol, r2) bind(C)
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1,tau,&
cc_space_v_vo_chol,cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, &
r2) bind(C)
import c_int, c_double
integer(c_int), value :: nO, nV, cholesky_mo_num
real(c_double), intent(in) :: t1(nO,nV)
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
end subroutine