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devel/ccsd_gpu/LIB
Normal file
1
devel/ccsd_gpu/LIB
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@ -0,0 +1 @@
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-lcudart -lcublas -lcublasLt
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@ -1,11 +1,8 @@
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#include <stdio.h>
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#include <stdlib.h>
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/*
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#include <stdio.h>
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#include <pthread.h>
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#include <cblas.h>
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#include <cublas_v2.h>
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*/
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#include <cuda_runtime.h>
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#define BLOCK_SIZE 16
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@ -14,7 +11,7 @@ void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int
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void* compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
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void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
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double* t1,
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double* tau,
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double* cc_space_v_vo_chol,
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@ -29,51 +26,126 @@ void* compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_m
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double* tmp_cc = malloc(cholesky_mo_num*nV*nV*sizeof(double));
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cublasHandle_t handle;
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cublasCreate(&handle);
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double* d_tau;
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lda = nO * nO;
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cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
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cublasSetMatrix(nO*nO, nV*nV, sizeof(double), tau, lda, d_tau, lda);
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double* d_r2;
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lda = nO * nO;
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cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
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cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
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double* d_cc_space_v_vv_chol;
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lda = cholesky_mo_num * nV;
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cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
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cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
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double* d_cc_space_v_vo_chol;
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lda = cholesky_mo_num * nV;
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cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
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cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
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double* d_t1;
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lda = nO;
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cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
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cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
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double* d_tmp_cc;
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lda = cholesky_mo_num * nV;
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cudaMalloc((void **)&d_tmp_cc, lda * nV * sizeof(double));
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alpha=1.0; beta=0.0;
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m=cholesky_mo_num*nV; n=nV; k=nO;
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A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
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cublasGetMatrix(m, n, sizeof(double), d_tmp_cc, lda, tmp_cc, lda);
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// ---
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/*
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m=cholesky_mo_num*nV; n=nV; k=nO;
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alpha=1.0; beta=0.0;
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lda=m ; ldb=k ; ldc=m;
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A=cc_space_v_vo_chol; B=t1; C=tmp_cc;
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dgemm_("N","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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*/
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#pragma omp parallel
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{
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double* tmp_cc2 = malloc(cholesky_mo_num*nV*sizeof(double));
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double* d_tmp_cc2;
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cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
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double* B1 = malloc(nV*nV*BLOCK_SIZE*sizeof(double));
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double* d_B1;
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cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*sizeof(double));
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double* tmpB1 = malloc(nV*BLOCK_SIZE*nV*sizeof(double));
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double* d_tmpB1;
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cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
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#pragma omp for
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for (size_t gam=0 ; gam<nV ; ++gam)
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{
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double* cc_space_v_vv_chol_ = &(cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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double* tmp_cc_ = &(tmp_cc[gam*nV*cholesky_mo_num]);
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double* d_tmp_cc_ = &(d_tmp_cc[gam*nV*cholesky_mo_num]);
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double* d_cc_space_v_vv_chol_ = &(d_cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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// double* cc_space_v_vv_chol_ = &(cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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alpha = 1.0;
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beta = -1.0;
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A = d_cc_space_v_vv_chol_; lda = cholesky_mo_num;
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B = d_tmp_cc_; ldb = cholesky_mo_num;
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C = d_tmp_cc2 ; ldc = cholesky_mo_num;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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/*
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for (size_t l=0 ; l<nV*cholesky_mo_num ; ++l) {
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tmp_cc2[l] = cc_space_v_vv_chol_[l] - tmp_cc_[l];
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}
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cublasSetMatrix(cholesky_mo_num, nV, sizeof(double), tmp_cc2, cholesky_mo_num, d_tmp_cc2, cholesky_mo_num);
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*/
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for (size_t iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE)
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{
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const size_t mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
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alpha=-1.0; beta=0.0;
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m=nV*mbs; n=nV; k=cholesky_mo_num;
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A=&(d_tmp_cc[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=d_cc_space_v_vv_chol_; ldb=cholesky_mo_num;
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C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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/*
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A=&(tmp_cc[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=cc_space_v_vv_chol_; ldb=cholesky_mo_num;
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C=tmpB1 ; ldc=nV*BLOCK_SIZE;
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dgemm_("T","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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dgemm_("T","N", &m, &n, &k, &alpha, A, &lda, B, &lda, &beta, C, &ldc);
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*/
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alpha=1.0; beta=1.0;
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m=nV*mbs; n=nV; k=cholesky_mo_num;
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A=&(d_cc_space_v_vv_chol[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=d_tmp_cc2; ldb=cholesky_mo_num;
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C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
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/*
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A=&(cc_space_v_vv_chol[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=tmp_cc2; ldb=cholesky_mo_num;
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C=tmpB1 ; ldc=nV*BLOCK_SIZE;
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dgemm_("T","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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*/
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@ -85,13 +157,21 @@ void* compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_m
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}
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}
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}
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cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
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alpha=1.0; beta=1.0;
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m=nO*nO; n=mbs; k=nV*nV;
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A=d_tau; lda=nO*nO;
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B=d_B1 ; ldb=nV*nV;
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C=&(d_r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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/*
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A=tau; lda=nO*nO;
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B=B1 ; ldb=nV*nV;
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C=&(r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
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dgemm_("N","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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*/
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}
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}
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@ -100,7 +180,42 @@ void* compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_m
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free(B1);
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free(tmpB1);
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}
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lda=nO*nO;
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cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2, lda);
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free(tmp_cc);
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cudaFree(d_cc_space_v_vo_chol);
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cudaFree(d_cc_space_v_vv_chol);
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cudaFree(d_tau);
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cudaFree(d_t1);
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cudaFree(d_tmp_cc);
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cudaFree(d_r2);
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cublasDestroy(handle);
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}
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/*
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cublasHandle_t handle;
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cublasCreate(&handle);
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double *d_A, *d_B, *d_C;
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cudaMalloc((void **)&d_A, m * k * sizeof(double));
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cudaMalloc((void **)&d_B, k * n * sizeof(double));
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cudaMalloc((void **)&d_C, m * n * sizeof(double));
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cublasSetMatrix(m, k, sizeof(double), A, m, d_A, m);
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cublasSetMatrix(k, n, sizeof(double), B, k, d_B, k);
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cublasSetMatrix(m, n, sizeof(double), C, m, d_C, m);
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, d_A, m, d_B, k, &beta, d_C, m);
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cublasGetMatrix(m, n, sizeof(double), d_C, m, C, m);
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cudaFree(d_A);
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cudaFree(d_B);
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cudaFree(d_C);
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cublasDestroy(handle);
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*/
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