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Working
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@ -1,9 +1,10 @@
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#include <stdio.h>
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#include <stdlib.h>
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#include <omp.h>
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#include <cublas_v2.h>
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#include <cuda_runtime.h>
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#define NGPUS 2
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#define BLOCK_SIZE 16
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void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int*,
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@ -65,134 +66,175 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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double* cc_space_v_vv_chol,
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double* r2)
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{
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int m,n,k, lda, ldb, ldc;
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double alpha, beta;
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double* A;
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double* B;
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double* C;
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int m,n,k, lda, ldb, ldc;
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double alpha, beta;
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double* A;
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double* B;
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double* C;
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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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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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cublasDestroy(handle);
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double* d_taus[NGPUS];
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double* d_r2s[NGPUS];
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double* d_cc_space_v_vv_chols[NGPUS];
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double* d_cc_space_v_vo_chols[NGPUS];
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double* d_t1s[NGPUS];
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double* d_tmp_ccs[NGPUS];
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cublasHandle_t handles[NGPUS];
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#pragma omp parallel
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{
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cublasHandle_t handle;
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cublasCreate(&handle);
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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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int ithread = omp_get_thread_num();
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int igpu = ithread % NGPUS;
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cudaSetDevice(igpu);
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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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if (ithread < NGPUS) {
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cublasCreate(&handles[ithread]);
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}
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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 barrier
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#pragma omp for
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for (size_t gam=0 ; gam<nV ; ++gam)
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cublasHandle_t handle = handles[igpu];
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double* d_tau;
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double* d_r2;
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double* d_cc_space_v_vv_chol;
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double* d_cc_space_v_vo_chol;
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double* d_t1;
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double* d_tmp_cc;
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if (ithread < NGPUS) {
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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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d_taus[igpu] = d_tau;
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lda = nO * nO;
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cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
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d_r2s[igpu] = d_r2;
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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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d_cc_space_v_vv_chols[igpu] = 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_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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d_cc_space_v_vo_chols[igpu] = d_cc_space_v_vo_chol;
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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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d_t1s[igpu] = d_t1;
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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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d_tmp_ccs[igpu] = d_tmp_cc;
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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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}
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#pragma omp barrier
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d_tau = d_taus[igpu] ;
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d_r2 = d_r2s[igpu] ;
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d_cc_space_v_vv_chol = d_cc_space_v_vv_chols[igpu] ;
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d_cc_space_v_vo_chol = d_cc_space_v_vo_chols[igpu] ;
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d_t1 = d_t1s[igpu] ;
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d_tmp_cc = d_tmp_ccs[igpu] ;
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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* d_B1;
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cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*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* 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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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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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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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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for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet)
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{
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alpha = 1.0;
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beta = 0.0;
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A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
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B = d_tmpB1; ldb = nV;
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C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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}
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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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}
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cudaFree(d_tmpB1);
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cudaFree(d_B1);
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cudaFree(d_tmp_cc2);
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if (igpu < NGPUS) {
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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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double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
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lda=nO*nO;
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cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
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#pragma omp critical
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{
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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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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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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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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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for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet)
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{
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alpha = 1.0;
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beta = 0.0;
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A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
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B = d_tmpB1; ldb = nV;
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C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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}
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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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for (size_t i=0 ; i<nO*nO*nV*nV ; ++i) {
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r2[i] += r2_tmp[i];
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}
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}
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free(r2_tmp);
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cudaFree(d_r2);
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cublasDestroy(handle);
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}
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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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double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
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lda=nO*nO;
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cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
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for (size_t i=0 ; i<nO*nO*nV*nV ; ++i) {
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r2[i] += r2_tmp[i];
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}
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free(r2_tmp);
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cudaFree(d_r2);
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}
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}
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