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Author SHA1 Message Date
Anthony Scemama 9d5df395aa More dgemm 2023-08-02 19:51:12 +02:00
Anthony Scemama b376fe685c Introduced cuda streams 2023-08-02 18:31:44 +02:00
Anthony Scemama 5da8e2cba4 Upload integrals only once 2023-08-02 16:21:49 +02:00
Anthony Scemama cf980f0fae Removing dgeam 2023-07-20 18:17:46 +02:00
Anthony Scemama 0858cb290f Half of J1 2023-07-20 17:54:10 +02:00
Anthony Scemama 898d9e04d2 More on GPU 2023-07-20 16:30:45 +02:00
7 changed files with 696 additions and 497 deletions
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11
devel/ccsd_gpu/ccsd_space_orb_sub.irp.f
View File

@ -1,5 +1,5 @@
subroutine run_ccsd_space_orb
use gpu_module
implicit none
integer :: i,j,k,l,a,b,c,d,tmp_a,tmp_b,tmp_c,tmp_d
@ -115,6 +115,13 @@ subroutine run_ccsd_space_orb
write(*,'(A77)') ' -----------------------------------------------------------------------------'
call wall_time(ta)
type(c_ptr) :: gpu_data
gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovoo, cc_space_f_vo)
do while (not_converged)
! Residue
@ -125,7 +132,7 @@ subroutine run_ccsd_space_orb
call compute_H_vo_chol(nO,nV,t1,H_vo)
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_data)
else
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)

219
devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f
View File

@ -441,7 +441,7 @@ end
! R2
subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_data)
use gpu_module
implicit none
@ -449,6 +449,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV)
double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO)
type(c_ptr), intent(in) :: gpu_data
! out
double precision, intent(out) :: r2(nO,nO,nV,nV), max_r2
@ -489,10 +490,12 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,tau, &
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, g_occ, r2)
double precision, allocatable :: J1(:,:,:,:)
allocate(J1(nO,nV,nV,nO))
J1 = 0.d0
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,gpu_data,t1,t2,tau, &
H_vv, g_occ, J1, r2)
!---
@ -501,86 +504,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
double precision, allocatable :: X_ovvo(:,:,:,:)
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV,nV,nO, &
1d0, cc_space_v_oovo, size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), &
t1 , size(t1,1), &
0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_oovv)
double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
allocate(X_vovo(nV,nO,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
!$omp private(a,v,gam,i) &
!$omp default(none)
do i = 1, nO
!$omp do
do gam = 1, nV
do v = 1, nO
do a = 1, nV
X_vovo(a,v,gam,i) = cc_space_v_ovvo(v,a,gam,i)
enddo
enddo
enddo
!$omp end do nowait
enddo
!$omp end parallel
allocate(Y_oovo(nO,nO,nV,nO))
call dgemm('N','N',nO,nO*nV*nO,nV, &
1d0, t1, size(t1,1), &
X_vovo, size(X_vovo,1), &
0d0, Y_oovo, size(Y_oovo,1))
deallocate(X_vovo)
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV, nV, nO, &
1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), &
t1 , size(t1,1), &
0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
deallocate(Y_oovo)
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,gam,beta) - X_oovv(v,u,beta,gam)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_oovv)
double precision, allocatable :: J1(:,:,:,:)
allocate(J1(nO,nV,nV,nO))
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
cc_space_v_vvoo,J1)
@ -810,146 +735,28 @@ subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(in) :: v_ovvo(nO,nV,nV,nO), v_ovoo(nO,nV,nO,nO)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
double precision, intent(out) :: J1(nO, nV, nV, nO)
double precision, intent(inout) :: J1(nO, nV, nV, nO)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
double precision, allocatable :: X_ovoo(:,:,:,:), Y_ovov(:,:,:,:)
allocate(X_ovoo(nO,nV,nO,nO),Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) &
!$omp private(i,j,a,u,beta) &
!$omp default(none)
do i = 1, nO
!$omp do
do beta = 1, nV
do a = 1, nV
do u = 1, nO
J1(u,a,beta,i) = v_ovvo(u,a,beta,i)
enddo
enddo
enddo
!$omp end do nowait
enddo
!$omp do collapse(2)
do j = 1, nO
do i = 1, nO
do a = 1, nV
do u = 1, nO
X_ovoo(u,a,i,j) = v_ovoo(u,a,j,i)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call dgemm('N','N',nO*nV*nO,nV,nO, &
-1d0, X_ovoo, size(X_ovoo,1) * size(X_ovoo,2) * size(X_ovoo,3), &
t1 , size(t1,1), &
0d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2) * size(Y_ovov,3))
!$omp parallel &
!$omp shared(nO,nV,J1,Y_ovov) &
!$omp private(i,beta,a,u) &
!$omp default(none)
do i = 1, nO
!$omp do
do beta = 1, nV
do a = 1, nV
do u = 1, nO
J1(u,a,beta,i) = J1(u,a,beta,i) + Y_ovov(u,a,i,beta)
enddo
enddo
enddo
!$omp end do nowait
enddo
!$omp end parallel
deallocate(X_ovoo)
double precision, allocatable :: tmp_cc(:,:,:), J1_tmp(:,:,:,:)
allocate(tmp_cc(cholesky_mo_num,nV,nO), J1_tmp(nV,nO,nV,nO))
call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
cc_space_v_vv_chol, cholesky_mo_num*nV, &
t1, nO, &
0.d0, tmp_cc, cholesky_mo_num*nV)
call dgemm('T','N', nV*nO, nV*nO, cholesky_mo_num, 1.d0, &
tmp_cc, cholesky_mo_num, cc_space_v_vo_chol, cholesky_mo_num, &
0.d0, J1_tmp, nV*nO)
deallocate(tmp_cc)
do i=1,nO
do b=1,nV
do a=1,nV
do u=1,nO
J1(u,a,b,i) = J1(u,a,b,i) + J1_tmp(b,u,a,i)
enddo
enddo
enddo
enddo
deallocate(J1_tmp)
!TODO: I am here
!- cc_space_v_vvoo(a,b,i,j) * (0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)) &
double precision, allocatable :: X_voov(:,:,:,:), Z_ovvo(:,:,:,:)
allocate(X_voov(nV,nO,nO,nV), Z_ovvo(nO,nV,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) &
!$omp private(i,beta,a,u,b,j) &
!$omp default(none)
!$omp do
do b = 1, nV
do j = 1, nO
do beta = 1, nV
do u = 1, nO
Y_ovov(u,beta,j,b) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp do
do b = 1, nV
do j = 1, nO
do i = 1, nO
do a = 1, nV
X_voov(a,i,j,b) = v_vvoo(a,b,i,j)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call dgemm('N','T',nO*nV,nV*nO,nO*nV, &
-1d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
X_voov, size(X_voov,1) * size(X_voov,2), &
0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2))
deallocate(X_voov)
double precision, allocatable :: X_ovvo(:,:,:,:), Y_vovo(:,:,:,:)
allocate(X_ovvo(nO,nV,nV,nO),Y_vovo(nV,nO,nV,nO))
allocate(X_ovvo(nO,nV,nV,nO))
allocate(Y_vovo(nV,nO,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) &
!$omp private(i,beta,a,u,j,b) &
!$omp default(none)
do i = 1, nO
!$omp do
do beta = 1, nV
do a = 1, nV
do u = 1, nO
J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i)
enddo
enddo
enddo
!$omp end do nowait
enddo
!+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b)
do j = 1, nO
@ -999,7 +806,7 @@ subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
enddo
!$omp end parallel
deallocate(X_ovvo,Z_ovvo,Y_ovov)
deallocate(X_ovvo,Z_ovvo)
end

753
devel/ccsd_gpu/gpu.c
View File

@ -4,81 +4,25 @@
#include <omp.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
#include "gpu.h"
#define BLOCK_SIZE 16
void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int*,
double*, double*, int*);
void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
{
cublasHandle_t handle;
cublasCreate(&handle);
double * d_A;
double * d_B;
double * d_C;
cublasOperation_t ta, tb;
if (transa == 'N') {
cudaMalloc((void**)&d_A, lda*k*sizeof(double));
cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
ta = CUBLAS_OP_N;
} else {
cudaMalloc((void**)&d_A, lda*m*sizeof(double));
cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
ta = CUBLAS_OP_T;
}
if (transb == 'N') {
cudaMalloc((void**)&d_B, ldb*n*sizeof(double));
cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
tb = CUBLAS_OP_N;
} else {
cudaMalloc((void**)&d_B, ldb*k*sizeof(double));
cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
tb = CUBLAS_OP_T;
}
cudaMalloc((void**)&d_C, ldc*n*sizeof(double));
if (beta != 0.) {
cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
}
cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
cublasGetMatrix(m, n, sizeof(double), d_C, ldc, C, ldc);
cudaFree(d_A);
cudaFree(d_B);
cudaFree(d_C);
cublasDestroy(handle);
}
void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
gpu_data* data,
double* t1,
double* t2,
double* tau,
double* cc_space_v_oo_chol,
double* cc_space_v_ov_chol,
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* cc_space_v_vvoo,
double* cc_space_f_vo,
double* H_vv,
double* g_occ,
double* J1,
double* r2)
{
int ngpus;
int ngpus = 1;
cudaGetDeviceCount(&ngpus);
#pragma omp parallel num_threads(ngpus)
{
int m,n,k, lda, ldb, ldc;
@ -87,20 +31,30 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* B;
double* C;
int ithread = omp_get_thread_num();
int igpu = ithread ;
//igpu=1;
int igpu = omp_get_thread_num();
cudaSetDevice(igpu);
cublasHandle_t handle;
cublasCreate(&handle);
cudaStream_t stream[nV];
double* d_cc_space_v_oo_chol = data[igpu].cc_space_v_oo_chol;
double* d_cc_space_v_ov_chol = data[igpu].cc_space_v_ov_chol;
double* d_cc_space_v_vo_chol = data[igpu].cc_space_v_vo_chol;
double* d_cc_space_v_vv_chol = data[igpu].cc_space_v_vv_chol;
double* d_cc_space_v_oooo = data[igpu].cc_space_v_oooo;
double* d_cc_space_v_vooo = data[igpu].cc_space_v_vooo;
double* d_cc_space_v_oovv = data[igpu].cc_space_v_oovv;
double* d_cc_space_v_vvoo = data[igpu].cc_space_v_vvoo;
double* d_cc_space_v_oovo = data[igpu].cc_space_v_oovo;
double* d_cc_space_v_ovvo = data[igpu].cc_space_v_ovvo;
double* d_cc_space_v_ovoo = data[igpu].cc_space_v_ovoo;
double* d_cc_space_f_vo = data[igpu].cc_space_f_vo;
double* d_tau;
double* d_r2;
double* d_cc_space_v_oo_chol;
double* d_cc_space_v_ov_chol;
double* d_cc_space_v_vo_chol;
double* d_cc_space_v_vv_chol;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
@ -114,22 +68,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
memset(r2, 0, nO*nO*nV*nV*sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
lda = nO;
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
@ -138,19 +76,12 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
double* d_cc_space_f_vo;
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
#pragma omp sections
{
#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));
@ -161,23 +92,22 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
B = d_cc_space_v_vooo ; ldb = nV;
C = d_Y_oooo; ldc = nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &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 i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = 1.0;
A = &(d_A1[nO*nO*(i+nO*j)]); lda = nO;
@ -187,12 +117,12 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
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;
@ -200,7 +130,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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, ldb, &beta, C, ldc);
cudaFree(d_cc_space_v_vvoo);
alpha = 1.0;
beta = 0.0;
@ -259,6 +188,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* d_tmp_vo2;
cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = -1.0;
beta = 0.0;
A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
@ -266,6 +199,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_tmp_vo);
alpha = 1.0;
@ -294,8 +231,43 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
B = d_Y_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
/*
double * Y_oovv = malloc(nO*nO*nV*nV*sizeof(double));
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_Y_oovv, lda, Y_oovv, lda);
cudaFree(d_Y_oovv);
double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
double * xx = &(r2_tmp[nO*nO*(i+nV*j)]);
const double * yy = &(Y_oovv[nO*nO*(j+nV*i)]);
for (int k=0 ; k<nO ; ++k) {
for (int l=0 ; l<nO ; ++l) {
xx[l + k*nO] += yy[k + l*nO];
}
}
}
}
free(Y_oovv);
lda=nO*nO;
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2_tmp, lda, d_r2, lda);
free(r2_tmp);
*/
//--
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = 1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
@ -305,7 +277,12 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Y_oovv);
//--
}
// g_occ
@ -343,8 +320,42 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
B = d_X_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
/*
double * X_oovv = malloc(nO*nO*nV*nV*sizeof(double));
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_X_oovv, lda, X_oovv, lda);
cudaFree(d_X_oovv);
double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
double * xx = &(r2_tmp[nO*nO*(i+nV*j)]);
const double * yy = &(X_oovv[nO*nO*(j+nV*i)]);
for (int k=0 ; k<nO ; ++k) {
for (int l=0 ; l<nO ; ++l) {
xx[l + k*nO] -= yy[k + l*nO];
}
}
}
}
free(X_oovv);
lda=nO*nO;
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2_tmp, lda, d_r2, lda);
free(r2_tmp);
*/
//--
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = -1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
@ -353,7 +364,13 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_oovv);
//--
}
#pragma omp section
@ -369,6 +386,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
for (int iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE) {
int mbs = nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE;
for (int gam=iblock ; gam<mbs ; ++gam) {
cudaStreamCreate(&(stream[gam]));
}
for (int gam=iblock ; gam<mbs ; ++gam) {
cublasSetStream(handle, stream[gam]);
alpha = 1.0;
beta = 0.0;
m=nV; n=nO*nV; k=cholesky_mo_num;
@ -377,6 +398,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
C=&(d_X_vovv[nV*nO*nV*(gam-iblock)]); ldc=nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
for (int gam=iblock ; gam<mbs ; ++gam) {
cudaStreamDestroy(stream[gam]);
}
cublasSetStream(handle, NULL);
mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
alpha = 1.0;
beta = 0.0;
@ -387,20 +412,31 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
cudaFree(d_X_vovv);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
alpha = 1.0;
beta = 1.0;
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(i+nV*j)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Y_oovv);
}
@ -444,23 +480,351 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaFree(d_tcc);
cudaFree(d_tcc2);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = -1.0;
for(int gam = 0; gam < nV; gam++){
for(int bet = 0; bet < nV; bet++){
alpha = 1.0;
beta = -1.0;
cublasSetStream(handle, stream[bet]);
A = &(d_r2[nO*nO*(bet+nV*gam)]); lda = nO;
B = &(d_X_ovvo[nO*(bet+nV*gam)]); ldb = nO*nV*nV;
C = &(d_r2[nO*nO*(bet+nV*gam)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for(int bet = 0; bet < nV; bet++){
cublasSetStream(handle, stream[bet]);
A = &(d_r2[nO*nO*(bet+nV*gam)]); lda = nO;
B = &(d_X_ovvo[nO*(gam+nV*bet)]); ldb = nO*nV*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
C = &(d_r2[nO*nO*(bet+nV*gam)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_ovvo);
}
}
#pragma omp section
{
double* d_X_oovv;
lda = nO*nO;
cudaMalloc((void **)&d_X_oovv, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV; n=nV; k=nO;
A=d_cc_space_v_oovo; lda=nO*nO*nV;
B=d_t1; ldb=nO;
C=d_X_oovv; ldc=nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 1.0;
beta = -1.0;
A = d_r2; lda = nO*nO;
B = d_X_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_X_vovo;
lda = nV*nO;
cudaMalloc((void **)&d_X_vovo, nV*nO*nV*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
for (int gam=0 ; gam<nV ; ++gam) {
cublasSetStream(handle, stream[gam]);
A = &(d_X_vovo[nV*nO*(gam+nV*i)]); lda = nV;
B = &(d_cc_space_v_ovvo[nO*nV*(gam+nV*i)]); ldb = nO;
C = &(d_X_vovo[nV*nO*(gam+nV*i)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_oovo;
lda = nO*nO;
cudaMalloc((void **)&d_Y_oovo, nO*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*nO; k=nV;
A=d_t1; lda=nO;
B=d_X_vovo; ldb=nV;
C=d_Y_oovo; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_vovo);
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV; n=nV; k=nO;
A=d_Y_oovo; lda=nO*nO*nV;
B=d_t1; ldb=nO;
C=d_X_oovv; ldc=nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_Y_oovo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(i+nV*j)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_oovv);
}
#pragma omp section
{
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_cc_space_v_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
#pragma omp section
{
double* d_J1;
lda = nO*nV;
cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovvo; lda = nO*nV;
B = d_cc_space_v_ovvo; ldb = nO*nV;
C = d_J1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nV*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
double* d_X_ovoo;
lda = nO*nV;
cudaMalloc((void **)&d_X_ovoo, nO*nV*nO*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_X_ovoo[nO*nV*(i+nO*j)]); lda = nO;
B = &(d_cc_space_v_ovoo[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_X_ovoo[nO*nV*(i+nO*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_ovov;
lda = nO*nV;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_X_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_Y_ovov; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovoo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*(i+nV*j)]); lda = nO;
B = &(d_Y_ovov[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_J1[nO*nV*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_tmp_cc;
lda = cholesky_mo_num;
cudaMalloc((void **)&d_tmp_cc, cholesky_mo_num*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV; n=nO; k=nV;
A=d_cc_space_v_vv_chol; lda=cholesky_mo_num*nV;
B=d_t1; ldb=nO;
C=d_tmp_cc; ldc=cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_J1_tmp;
lda = nV*nO;
cudaMalloc((void **)&d_J1_tmp, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nV*nO; k=cholesky_mo_num;
A=d_tmp_cc; lda=cholesky_mo_num;
B=d_cc_space_v_vo_chol; ldb=cholesky_mo_num;
C=d_J1_tmp; ldc=nV*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_cc);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*nV*i]); lda = nO*nV;
B = &(d_J1_tmp[nV*nO*nV*i]); ldb = nV;
C = &(d_J1[nO*nV*nV*i]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO*nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_J1_tmp);
//---
double* d_X_voov;
lda = nV*nO;
cudaMalloc((void **)&d_X_voov, nV*nO*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j + nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y_ovov[nO*(b+nV*j)]); ldc = nO*nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); lda = nV*nV;
B = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); ldb = nV*nV;
C = &(d_X_voov[nV*nO*(j+nO*b)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z_ovvo;
lda = nO*nV;
cudaMalloc((void **)&d_Z_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = -1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nO*nV;
A=d_Y_ovov; lda=nO*nV;
B=d_X_voov; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_voov);
cudaFree(d_Y_ovov);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_J1[nO*nV*(b+nV*i)]); lda = nO;
B = &(d_Z_ovvo[nO*(b+nV*nV*i)]); ldb=nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Z_ovvo);
lda = nO*nV;
cublasGetMatrix(nO*nV, nV*nO, sizeof(double), d_J1, lda, J1, lda);
cudaFree(d_J1);
}
#pragma omp section
{
}
} // end sections
lda = cholesky_mo_num * nV;
@ -537,8 +901,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaFree(d_B1);
cudaFree(d_tmp_cc2);
cudaFree(d_cc_space_v_vo_chol);
cudaFree(d_cc_space_v_vv_chol);
cudaFree(d_tau);
cudaFree(d_t1);
cudaFree(d_tmp_cc);
@ -554,179 +916,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
free(r2_tmp);
cudaFree(d_r2);
cublasDestroy(handle);
}
for (size_t i=0 ; i<(size_t) nO*nO*nV*nV ; ++i)
{
r2[i] += cc_space_v_oovv[i];
}
}
void compute_g_vir_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
double* t1,
double* t2,
double* tau,
double* cc_space_v_ov_chol,
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* cc_space_v_vvoo,
double* cc_space_f_vo,
double* H_vv,
double* r2)
{
int m,n,k, lda, ldb, ldc;
double alpha, beta;
double* A;
double* B;
double* C;
int ithread = omp_get_thread_num();
int igpu = ithread ;
cudaSetDevice(igpu);
cublasHandle_t handle;
cublasCreate(&handle);
double* d_tau;
double* d_r2;
double* d_cc_space_v_vv_chol;
double* d_cc_space_v_vo_chol;
double* d_cc_space_v_ov_chol;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
lda = nO * nO;
cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
lda = nO*nO;
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
lda = nO;
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
// ---
double* d_g_vir;
cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
double* d_cc_space_f_vo;
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
alpha = -1.0;
beta = 1.0;
m=nV ; n=nV; k=nO;
A = d_cc_space_f_vo ; lda = nV;
B = d_t1 ; ldb = nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_cc_space_f_vo);
double* d_tmp_k;
cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num ; n=1; k=nO*nV;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
B = d_t1 ; ldb = nO*nV;
C = d_tmp_k; ldc = cholesky_mo_num;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 2.0;
beta = 1.0;
m=nV*nV; n=1; k=cholesky_mo_num;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
B = d_tmp_k ; ldb = cholesky_mo_num;
C = d_g_vir; ldc = nV*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_k);
double* d_tmp_vo;
cudaMalloc((void**)&d_tmp_vo, cholesky_mo_num*nV*nO*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV ; n=nO; k=nV;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num*nV;
B = d_t1 ; ldb = nO;
C = d_tmp_vo; ldc = cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_tmp_vo2;
cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
for (int i=0 ; i<nO ; ++i) {
alpha = -1.0;
beta = 0.0;
A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
cudaFree(d_tmp_vo);
alpha = 1.0;
beta = 1.0;
m=nV ; n=nV; k=nO*cholesky_mo_num;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_vo2);
double* d_Y_oovv;
cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV ; n=nV; k=nV;
A = d_t2; lda = nO*nO*nV;
B = d_g_vir; ldb = nV;
C = d_Y_oovv; ldc = nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_vir);
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_Y_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
alpha = 1.0;
beta = 1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_Y_oovv);
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, nO*nO, r2, nO*nO);
}

15
devel/ccsd_gpu/gpu.h Normal file
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@ -0,0 +1,15 @@
typedef struct {
double* cc_space_v_oo_chol;
double* cc_space_v_ov_chol;
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* cc_space_v_vvoo;
double* cc_space_v_oovo;
double* cc_space_v_ovvo;
double* cc_space_v_ovoo;
double* cc_space_f_vo;
} gpu_data;

61
devel/ccsd_gpu/gpu_dgemm.c Normal file
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@ -0,0 +1,61 @@
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <omp.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
#define BLOCK_SIZE 16
void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int*,
double*, double*, int*);
void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
{
cublasHandle_t handle;
cublasCreate(&handle);
double * d_A;
double * d_B;
double * d_C;
cublasOperation_t ta, tb;
if (transa == 'N') {
cudaMalloc((void**)&d_A, lda*k*sizeof(double));
cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
ta = CUBLAS_OP_N;
} else {
cudaMalloc((void**)&d_A, lda*m*sizeof(double));
cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
ta = CUBLAS_OP_T;
}
if (transb == 'N') {
cudaMalloc((void**)&d_B, ldb*n*sizeof(double));
cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
tb = CUBLAS_OP_N;
} else {
cudaMalloc((void**)&d_B, ldb*k*sizeof(double));
cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
tb = CUBLAS_OP_T;
}
cudaMalloc((void**)&d_C, ldc*n*sizeof(double));
if (beta != 0.) {
cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
}
cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
cublasGetMatrix(m, n, sizeof(double), d_C, ldc, C, ldc);
cudaFree(d_A);
cudaFree(d_B);
cudaFree(d_C);
cublasDestroy(handle);
}

105
devel/ccsd_gpu/gpu_init.c Normal file
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@ -0,0 +1,105 @@
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <omp.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
#include "gpu.h"
#define BLOCK_SIZE 16
gpu_data* gpu_init(
int nO, int nV, int cholesky_mo_num,
double* cc_space_v_oo_chol, double* cc_space_v_ov_chol,
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* cc_space_v_vvoo,
double* cc_space_v_oovo, double* cc_space_v_ovvo,
double* cc_space_v_ovoo, double* cc_space_f_vo)
{
int ngpus = 1;
cudaGetDeviceCount(&ngpus);
gpu_data* data = (gpu_data*) malloc (ngpus*sizeof(gpu_data));
#pragma omp parallel num_threads(ngpus)
{
int lda;
int igpu = omp_get_thread_num();
cudaSetDevice(igpu);
cublasHandle_t handle;
cublasCreate(&handle);
double* d_cc_space_v_oo_chol;
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
double* d_cc_space_v_ov_chol;
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
double* d_cc_space_v_vo_chol;
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
double* d_cc_space_v_vv_chol;
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
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);
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_cc_space_v_oovv;
cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), cc_space_v_oovv, nO*nO, d_cc_space_v_oovv, nO*nO);
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);
double* d_cc_space_v_oovo;
lda = nO*nO;
cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(double));
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_oovo, lda, d_cc_space_v_oovo, lda);
double* d_cc_space_v_ovvo;
lda = nO*nV;
cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovvo, lda, d_cc_space_v_ovvo, lda);
double* d_cc_space_v_ovoo;
lda = nO*nV;
cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(double));
cublasSetMatrix(lda, nO*nO, sizeof(double), cc_space_v_ovoo, lda, d_cc_space_v_ovoo, lda);
double* d_cc_space_f_vo;
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
data[igpu].cc_space_v_oo_chol = d_cc_space_v_oo_chol;
data[igpu].cc_space_v_ov_chol = d_cc_space_v_ov_chol;
data[igpu].cc_space_v_vo_chol = d_cc_space_v_vo_chol;
data[igpu].cc_space_v_vv_chol = d_cc_space_v_vv_chol;
data[igpu].cc_space_v_oooo = d_cc_space_v_oooo;
data[igpu].cc_space_v_vooo = d_cc_space_v_vooo;
data[igpu].cc_space_v_oovv = d_cc_space_v_oovv;
data[igpu].cc_space_v_vvoo = d_cc_space_v_vvoo;
data[igpu].cc_space_v_oovo = d_cc_space_v_oovo;
data[igpu].cc_space_v_ovvo = d_cc_space_v_ovvo;
data[igpu].cc_space_v_ovoo = d_cc_space_v_ovoo;
data[igpu].cc_space_f_vo = d_cc_space_f_vo;
}
return data;
}

29
devel/ccsd_gpu/gpu_module.f90
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@ -4,15 +4,12 @@ module gpu_module
implicit none
interface
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, g_occ, 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) :: t2(nO,nO,nV,nV)
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
type(c_ptr) function gpu_init(nO, nV, cholesky_mo_num, &
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovoo, cc_space_f_vo) bind(C)
import c_int, c_double, c_ptr
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
real(c_double), intent(in) :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
@ -21,9 +18,23 @@ module gpu_module
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(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
real(c_double), intent(in) :: cc_space_v_oovo(nO,nO,nV,nO)
real(c_double), intent(in) :: cc_space_v_ovvo(nO,nV,nV,nO)
real(c_double), intent(in) :: cc_space_v_ovoo(nO,nV,nO,nO)
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
end function
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, gpu_data, t1, t2, tau,&
H_vv, g_occ, J1, r2) bind(C)
import c_int, c_double, c_ptr
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
type(c_ptr), value :: gpu_data
real(c_double), intent(in) :: t1(nO,nV)
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
real(c_double), intent(in) :: H_vv(nV,nV)
real(c_double), intent(in) :: g_occ(nO,nO)
real(c_double) :: J1(nO,nV,nV,nO)
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
end subroutine