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GPU acceleration

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Anthony Scemama 2023-07-16 13:48:58 +02:00
parent 5c1d3987a3
commit 7847ccc674
1 changed files with 6 additions and 41 deletions
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47
devel/ccsd_gpu/gpu.c
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@ -24,8 +24,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* B;
double* C;
double* tmp_cc = malloc(cholesky_mo_num*nV*nV*sizeof(double));
cublasHandle_t handle;
cublasCreate(&handle);
@ -62,30 +60,15 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
m=cholesky_mo_num*nV; n=nV; k=nO;
A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
cublasGetMatrix(m, n, sizeof(double), d_tmp_cc, lda, tmp_cc, lda);
// ---
/*
m=cholesky_mo_num*nV; n=nV; k=nO;
alpha=1.0; beta=0.0;
lda=m ; ldb=k ; ldc=m;
A=cc_space_v_vo_chol; B=t1; C=tmp_cc;
dgemm_("N","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
*/
#pragma omp parallel
{
double* tmp_cc2 = malloc(cholesky_mo_num*nV*sizeof(double));
double* d_tmp_cc2;
cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
double* B1 = malloc(nV*nV*BLOCK_SIZE*sizeof(double));
double* d_B1;
cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*sizeof(double));
double* tmpB1 = malloc(nV*BLOCK_SIZE*nV*sizeof(double));
double* d_tmpB1;
cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
@ -121,31 +104,15 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
B=d_tmp_cc2; ldb=cholesky_mo_num;
C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
// cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet) {
alpha = 1.0;
beta = 0.0;
A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
B = d_tmpB1; ldb = nV;
C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
// for (size_t b=0 ; b<nV ; ++b) {
/*
cublasDcopy(handle, nV, &(d_tmpB1[nV*(bet-iblock + BLOCK_SIZE*b)]), 1,
&(d_B1[nV*(b + nV*(bet-iblock))]),1);
*/
/*
for (size_t a=0 ; a<nV ; ++a) {
B1[a + nV*(b + nV*(bet-iblock))] =
tmpB1[a + nV*(bet-iblock + BLOCK_SIZE*b)];
}
*/
// }
}
// cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
alpha = 1.0;
beta = 0.0;
A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
B = d_tmpB1; ldb = nV;
C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
alpha=1.0; beta=1.0;
m=nO*nO; n=mbs; k=nV*nV;
@ -158,13 +125,11 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
}
}
free(tmp_cc2);
free(B1);
free(tmpB1);
}
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2, lda);
free(tmp_cc);
cudaFree(d_cc_space_v_vo_chol);
cudaFree(d_cc_space_v_vv_chol);