mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-24 13:23:45 +01:00
cuBLAS version of Woodbury KxK is working, but called to lapacke dgetrf/ri need to be replaced with cuSOLVER calls to eliminate intermediate results to be transfered to/from device.
This commit is contained in:
parent
892358d0d1
commit
00bdcba230
@ -1,11 +1,15 @@
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FC = ifx
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CC = nvc
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#FC = ifx
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#CC = nvc
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CFLAGS=-std=c99 -O3 -Wall -g -mp -target=gpu
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LDFLAGS=-L$(HDF5_DIR)/lib -lhdf5 -lhdf5_hl
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INCLUDE=-I$(NVHPC_ROOT)/math_libs/include
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LDFLAGS=-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5 -lhdf5_hl
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LDFLAGS+=-L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
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LDFLAGS+=-lcublas -mp -target=gpu
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LDFLAGS+=-L$(NVHPC_ROOT)/math_libs/lib64 -lcublas -mp -target=gpu
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all: test
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## Link with icc
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# test: sm.o test.o detupdate21.o meuk.o
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@ -1,18 +1,21 @@
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/*
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Compile with:
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nvc -L${MKLROOT}/lib/intel64 \
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-lmkl_intel_lp64 \
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-lmkl_sequential \
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-lmkl_core \
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-lpthread \
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-lm \
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-ldl \
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-lcublas \
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-mp \
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-target=gpu \
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cblasdgemm_vs_cublasdgemm_test.c \
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-o cblasdgemm_vs_cublasdgemm_test
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nvc \
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-I$NV_CUDA_MATH_PATH/11.7/include \
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-L$NV_CUDA_MATH_PATH/11.7/lib64 \
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-L${MKLROOT}/lib/intel64 \
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-lmkl_intel_lp64 \
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-lmkl_sequential \
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-lmkl_core \
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-lpthread \
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-lm \
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-ldl \
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-lcublas \
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-mp \
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-target=gpu \
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cblasdgemm_vs_cublasdgemm_test.c \
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-o cblasdgemm_vs_cublasdgemm_test
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*/
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@ -1,11 +1,29 @@
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void print_m(const double* mat, uint16_t m, uint16_t n, uint16_t ldm, char* name)
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#include <stdint.h>
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#include <stdlib.h>
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#include <stdio.h>
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void print_dm(const double* mat, uint16_t m, uint16_t n, uint16_t ldm, char* name)
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{
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printf("%s = \n", name);
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for (uint16_t i = 0; i < m; ++i)
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{
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for (uint16_t j = 0; j < n; ++j)
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{
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printf("%11.5f ", mat[i * ldm + j]);
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printf("%9.3f ", mat[i * ldm + j]);
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}
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printf("\n");
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}
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printf("\n");
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}
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void print_im(const int* mat, uint16_t m, uint16_t n, uint16_t ldm, char* name)
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{
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printf("%s = \n", name);
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for (uint16_t i = 0; i < m; ++i)
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{
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for (uint16_t j = 0; j < n; ++j)
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{
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printf("%d ", mat[i * ldm + j]);
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}
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printf("\n");
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}
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@ -7,8 +7,9 @@
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#ifdef HAVE_CUBLAS_OFFLOAD
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#include <stdio.h>
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#include <cuda_runtime.h>
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#include <omp.h>
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#include <cublas_v2.h>
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#include <cuda_runtime_api.h>
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#endif
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lapack_int inverse(double *A, uint64_t Dim, uint64_t Lds);
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@ -4,7 +4,7 @@
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#include <assert.h>
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#include <stdlib.h>
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#include <string.h>
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#include "hdf5.h"
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#include <hdf5/serial/hdf5.h>
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#include "kernels.h"
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typedef struct Error {
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@ -299,9 +299,8 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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// Compute determinant by LU decomposition
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int ipiv[N_updates];
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lapack_int ret;
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ret = LAPACKE_dgetrf(LAPACK_ROW_MAJOR, N_updates, N_updates, B, N_updates, ipiv);
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if (ret != 0) return ret;
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(void) LAPACKE_dgetrf(LAPACK_ROW_MAJOR, N_updates, N_updates, B, N_updates, ipiv);
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double det = 1.0;
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int j = 0;
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for (uint32_t i = 0; i < N_updates; i++) {
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@ -319,8 +318,7 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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if (determinant) *determinant *= det;
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// Compute B^{-1} with explicit formula for K x K inversion
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ret = LAPACKE_dgetri(LAPACK_ROW_MAJOR, N_updates, B, N_updates, ipiv);
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if (ret != 0) return ret;
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(void) LAPACKE_dgetri(LAPACK_ROW_MAJOR, N_updates, B, N_updates, ipiv);
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// tmp1 = B^{-1} D : KxLDS = KxK X KxLDS : standard dgemm
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double tmp1[N_updates * LDS];
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@ -328,37 +326,13 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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N_updates, LDS, N_updates,
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alpha, B, N_updates, D, LDS,
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beta, tmp1, LDS);
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print_m(tmp1, N_updates, LDS, LDS, "tmp1_cblas");
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// Compute S^{-1} - C * tmp1 : Dim x LDS : standard dgemm
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// alpha = -1.0, beta = 1.0;
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// cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
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// Dim, LDS, N_updates,
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// alpha, C, N_updates, tmp1, LDS,
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// beta, Slater_inv, LDS);
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double *tmp2 = calloc(1, DIM * LDS * sizeof(double));
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cblas_dgemm(CblasRowMajor,
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CblasNoTrans, CblasNoTrans,
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alpha = -1.0, beta = 1.0;
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cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
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Dim, LDS, N_updates,
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alpha, C, N_updates, tmp1, LDS,
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beta, tmp2, LDS);
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print_m(tmp2, DIM, LDS, LDS, "tmp2_cblas");
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double *tmp3 = calloc(1, DIM * LDS * sizeof(double));
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for(int i = 0; i < DIM * LDS; ++i)
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{
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tmp3[i] = Slater_inv[i] - tmp2[i];
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}
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print_m(tmp3, DIM, LDS, LDS, "tmp3_cblas");
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for(int i = 0; i < DIM * LDS; ++i)
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{
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Slater_inv[i] = tmp3[i];
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}
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free(tmp2);
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free(tmp3);
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beta, Slater_inv, LDS);
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return 0;
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}
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@ -368,133 +342,130 @@ uint32_t qmckl_woodbury_k_cublas_offload(cublasHandle_t handle,
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const uint64_t vLDS,
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const uint64_t vDim,
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const uint64_t N_updates,
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const double *__restrict __attribute__((aligned(8))) Updates,
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const uint64_t *__restrict Updates_index,
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const double* Updates,
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const uint64_t* Updates_index,
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const double breakdown,
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double *__restrict __attribute__((aligned(8))) Slater_inv,
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double *__restrict determinant) {
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double* Slater_inv,
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double* determinant)
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{
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const uint32_t Dim = DIM;
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const uint32_t Lds = LDS;
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// Compute C = S^{-1} U : Dim x K : standard dgemm
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double *C = calloc(1, DIM * N_updates * sizeof(double));
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double alpha = 1.0f, beta = 0.0f;
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#pragma omp target enter data map(to:Slater_inv[0:DIM*LDS], Updates[0:LDS*N_updates], C[0:DIM*N_updates])
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#pragma omp target data use_device_ptr(Slater_inv, Updates, C)
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{
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int cublasError = cublasDgemm(handle,
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CUBLAS_OP_T, CUBLAS_OP_N,
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15, 21, 24,
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&alpha, Updates, 24, Slater_inv, 24,
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&beta, C, 15);
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}
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#pragma omp target exit data map(from:C[0:DIM*N_updates])
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double alpha, beta;
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int* ipiv = calloc(1, sizeof *ipiv * N_updates);
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double* C = calloc(1, sizeof *C * Dim * N_updates);
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double* B = calloc(1, sizeof *B * N_updates * N_updates);
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double* D = calloc(1, sizeof *D * N_updates * Lds);
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double* T1 = calloc(1, sizeof *T1 * N_updates * Lds);
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double* T2 = calloc(1, sizeof *T2 * Dim * Lds);
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// Construct B = 1 + V C : K x K : selecting and copying row from C into B. Can maybe be off-loaded to GPU by splitting in N_updates tiles of N_updates strides, using PARALLEL and SIMD
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// Construct D = V S^{-1} : K x LDS
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double *B = calloc(1, N_updates * N_updates * sizeof(double));
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double *D = calloc(1, N_updates * LDS * sizeof(double));
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for (uint32_t i = 0; i < N_updates; i++) {
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const uint32_t row = Updates_index[i] - 1;
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for (uint32_t j = 0; j < N_updates ; j++) B[i * N_updates + j] = C[row * N_updates + j] + (i == j);
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for (uint32_t j = 0; j < Lds; j++) D[i * Lds + j] = Slater_inv[row * Lds + j];
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#pragma omp target enter data map(to: Updates[0:Lds*N_updates], \
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Updates_index[0:N_updates], \
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Slater_inv[0:Dim*Lds]) \
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map(alloc: B[0:N_updates*N_updates], \
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C[0:Dim*N_updates], \
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D[0:N_updates*Lds], \
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T1[0:N_updates*Lds], \
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T2[0:Dim*Lds], \
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ipiv[0:N_updates])
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#pragma omp target data use_device_ptr(Slater_inv, Updates, C) // compute C ON DEVICE
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{
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alpha = 1.0f, beta = 0.0f;
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(void) cublasDgemm(handle,
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CUBLAS_OP_T, CUBLAS_OP_N,
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N_updates, Dim, Lds,
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&alpha, Updates, Lds, Slater_inv, Lds,
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&beta, C, N_updates);
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}
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// Construct B = 1 + V C : K x K
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// Construct D = V S^{-1} : K x LDS
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#pragma omp target teams distribute parallel for // compute B, D ON DEVICE
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for (uint32_t i = 0; i < N_updates; i++)
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{
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const uint32_t row = Updates_index[i] - 1;
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for (uint32_t j = 0; j < N_updates ; j++)
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{
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B[i * N_updates + j] = C[row * N_updates + j] + (i == j);
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}
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for (uint32_t j = 0; j < Lds; j++)
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{
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D[i * Lds + j] = Slater_inv[row * Lds + j];
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}
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}
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#pragma omp target update from(B[0:N_updates*N_updates]) // Update B ON HOST
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// Compute determinant by LU decomposition
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int ipiv[N_updates];
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lapack_int ret;
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ret = LAPACKE_dgetrf(LAPACK_ROW_MAJOR, N_updates, N_updates, B, N_updates, ipiv);
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if (ret != 0) return ret;
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double det = 1.0;
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int j = 0;
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for (uint32_t i = 0; i < N_updates; i++) {
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(void) LAPACKE_dgetrf(LAPACK_ROW_MAJOR, N_updates, N_updates, B, N_updates, ipiv);
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#pragma omp target update to(B[0:N_updates*N_updates], ipiv[0:N_updates]) // Update B ON DEVICE
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double det = 1.0f; uint32_t j = 0;
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#pragma omp target teams distribute parallel for // compute det ON DEVICE
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for (uint32_t i = 0; i < N_updates; i++)
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{
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j += min(ipiv[i] - i, 1);
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det *= B[(N_updates + 1) * i]; // update determinant
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}
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if ((j & 1) == 0) det = -det; // multiply det with -1 if j is even
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// Check if determinant of B is not too close to zero
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if (fabs(det) < breakdown) {
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return 1;
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}
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if (fabs(det) < breakdown) return det;
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// Update det(Slater) if passed
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if (determinant) *determinant *= det;
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// Compute B^{-1} with explicit formula for K x K inversion
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ret = LAPACKE_dgetri(LAPACK_ROW_MAJOR, N_updates, B, N_updates, ipiv);
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if (ret != 0) return ret;
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// Compute B^{-1}
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(void) LAPACKE_dgetri(LAPACK_ROW_MAJOR, N_updates, B, N_updates, ipiv); // compute B^-1 ON HOST
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#pragma omp target update to(B[:N_updates*N_updates]) // Update B^-1 TO DEVICE
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// tmp1 = B^{-1} D : KxLDS = KxK X KxLDS : standard dgemm
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double *tmp1 = calloc(1, N_updates * LDS * sizeof(double));
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#pragma omp target enter data map(to:D[0:N_updates*LDS], B[0:N_updates*N_updates], tmp1[0:N_updates*LDS])
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#pragma omp target data use_device_ptr(D, B, tmp1)
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// T1 = B^{-1} D : KxLDS = KxK X KxLDS : standard dgemm
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#pragma omp target data use_device_ptr(D, B, T1) // compute T1 ON DEVICE
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{
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int cublasError = cublasDgemm(handle,
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alpha = 1.0, beta = 0.0;
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(void) cublasDgemm(handle,
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CUBLAS_OP_N, CUBLAS_OP_N,
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LDS, N_updates, N_updates,
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&alpha, D, LDS, B, N_updates,
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&beta, tmp1, LDS);
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Lds, N_updates, N_updates,
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&alpha, D, Lds, B, N_updates,
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&beta, T1, Lds);
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}
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#pragma omp target exit data map(from:tmp1[0:N_updates*LDS])
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print_m(tmp1, N_updates, LDS, LDS, "tmp1_cublas");
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// Compute tmp2 = C * tmp1 : Dim x LDS
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double *tmp2 = calloc(1, DIM * LDS * sizeof(double));
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#pragma omp target enter data map(to:tmp1[0:N_updates*LDS], C[0:DIM*N_updates], tmp2[0:DIM*LDS])
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#pragma omp target data use_device_ptr(tmp1, C, tmp2)
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// Compute T2 <- C * T1 : Dim x LDS : standard dgemm
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#pragma omp target data use_device_ptr(T1, C, T2) // compute T2 ONM DEVICE
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{
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int cublasError = cublasDgemm(handle,
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alpha = 1.0f, beta = 0.0f;
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(void) cublasDgemm(handle,
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CUBLAS_OP_N, CUBLAS_OP_N,
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LDS, Dim, N_updates,
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&alpha, tmp1, LDS, C, N_updates,
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&beta, tmp2, LDS);
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Dim, Lds, N_updates,
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&alpha, T1, Lds, C, N_updates,
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&beta, T2, Lds);
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}
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#pragma omp target exit data map(from:tmp2[0:DIM*LDS])
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print_m(tmp2, DIM, LDS, LDS, "tmp2_cublas");
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// Compute tmp3 = S^{-1} - tmp2
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double *tmp3 = calloc(1, DIM * LDS * sizeof(double));
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beta = -1.0f;
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#pragma omp target enter data map(to:Slater_inv[0:DIM*LDS], tmp2[0:DIM*LDS], tmp3[0:DIM*LDS])
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#pragma omp target data use_device_ptr(Slater_inv, tmp2, tmp3)
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// Compute S^{-1} <- S^{-1} - T2 : Dim x LDS : standard dgemm
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#pragma omp target teams distribute parallel for // compute S^-1 ON DEVICE
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for (uint32_t i = 0; i < Dim * Lds; i++)
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{
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int cublasError = cublasDgeam(handle,
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CUBLAS_OP_N, CUBLAS_OP_N,
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DIM, LDS,
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&alpha, Slater_inv, LDS,
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&beta, tmp2, LDS,
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tmp3, LDS);
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}
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#pragma omp target exit data map(from:tmp3[0:DIM*LDS])
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print_m(tmp3, DIM, LDS, LDS, "tmp3_cublas");
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for(int i = 0; i < DIM * LDS; ++i)
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{
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Slater_inv[i] = tmp3[i];
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Slater_inv[i] = Slater_inv[i] - T2[i];
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}
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#pragma omp target update from(Slater_inv[0:Dim*Lds]) // update S^-1 ON HOST
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// // Compute S^{-1} <- S^{-1} - tmp2
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// beta = -1.0f;
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// #pragma omp target enter data map(to:Slater_inv[0:DIM*LDS], tmp2[0:DIM*LDS])
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// #pragma omp target data use_device_ptr(Slater_inv, tmp2)
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// {
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// int cublasError = cublasDgeam(handle,
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// CUBLAS_OP_N, CUBLAS_OP_N,
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// DIM, LDS,
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// &alpha, Slater_inv, LDS,
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// &beta, tmp2, LDS,
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// Slater_inv, LDS);
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// }
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// #pragma omp target exit data map(from:Slater_inv[0:DIM*LDS])
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#pragma omp target exit data map(delete: Updates[0:Lds*N_updates], \
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Updates_index[0:N_updates], \
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Slater_inv[0:Dim*Lds], \
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B[0:N_updates*N_updates], \
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C[0:Dim*N_updates], \
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D[0:N_updates*Lds], \
|
||||
T1[0:N_updates*Lds], \
|
||||
T2[0:Dim*Lds], \
|
||||
ipiv[0:N_updates])
|
||||
|
||||
// free(ipiv);
|
||||
free(B);
|
||||
free(C);
|
||||
free(D);
|
||||
free(tmp1);
|
||||
free(tmp2);
|
||||
// free(tmp3);
|
||||
free(T1);
|
||||
free(T2);
|
||||
|
||||
return 0;
|
||||
}
|
||||
#endif
|
||||
|
@ -1,92 +0,0 @@
|
||||
#include <assert.h>
|
||||
#include "data_cm.h"
|
||||
#include "meuk.h"
|
||||
|
||||
#define REPETITIONS 10000000
|
||||
int main(int argc, char **argv) {
|
||||
|
||||
assert(argc == 3);
|
||||
char *version = argv[1];
|
||||
char *number_of_updates = argv[2];
|
||||
const uint64_t Dim = 21;
|
||||
const uint64_t LDS = 24;
|
||||
// const double breakdown = 1e-3;
|
||||
const double breakdown = 1e-9; // this might be too small and cause NIs
|
||||
uint32_t rc;
|
||||
|
||||
const uint64_t *N_updates;
|
||||
const double *Updates;
|
||||
const uint64_t *Updates_index;
|
||||
double *Slater, *Slater_invT;
|
||||
double determinant;
|
||||
if (number_of_updates[0] == '2') { // 2 Updates
|
||||
N_updates = &N_updates2;
|
||||
Updates = &Updates2[0];
|
||||
Updates_index = &Updates_index2[0];
|
||||
Slater = &Slater2[0];
|
||||
Slater_invT = &Slater_invT2[0]; // Slater_inv in QMC=Chem is actually its transpose
|
||||
determinant = determinant2;
|
||||
} else if (number_of_updates[0] == '3') { // 3 Updates
|
||||
N_updates = &N_updates3;
|
||||
Updates = &Updates3[0];
|
||||
Updates_index = &Updates_index3[0];
|
||||
Slater = &Slater3[0];
|
||||
Slater_invT = &Slater_invT3[0];
|
||||
determinant = determinant3;
|
||||
} else if (number_of_updates[0] == '5') { // 5 Updates
|
||||
N_updates = &N_updates5;
|
||||
Updates = &Updates5[0];
|
||||
Updates_index = &Updates_index5[0];
|
||||
Slater = &Slater5[0];
|
||||
Slater_invT = &Slater_invT5[0];
|
||||
determinant = determinant5;
|
||||
} else { // Exit
|
||||
printf("Incorrect number of updates given\n");
|
||||
return 1;
|
||||
}
|
||||
|
||||
rc = check_residual(LDS, Dim, Slater_invT, Slater);
|
||||
assert(rc == 0 && "check_residual()");
|
||||
rc = test_kernel(version, LDS, Dim, *N_updates, Updates, Updates_index,
|
||||
breakdown, Slater, Slater_invT, &determinant);
|
||||
assert(rc == 0 && "test_kernel()");
|
||||
|
||||
// EVERYTHING WORKS UP UNTILL HERE
|
||||
|
||||
uint64_t before = rdtsc();
|
||||
if (version[0] == 'a') { // Anthony
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
const double* Upds;
|
||||
const uint64_t* Ui;
|
||||
for (int j = 0; j < *N_updates; j++) {
|
||||
Upds = &Updates[j*LDS];
|
||||
Ui = &Updates_index[j];
|
||||
detupd(Dim, LDS, Upds, Ui, Slater_invT, &determinant);
|
||||
}
|
||||
}
|
||||
} else if (version[0] == 'n') { // Naive
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
rc = qmckl_sherman_morrison(LDS, Dim, *N_updates, Updates,
|
||||
Updates_index, breakdown, Slater_invT, &determinant);
|
||||
if (rc != 0) printf("qmckl_sherman_morrison failed\n");
|
||||
}
|
||||
} else if (version[0] == 's') { // Splitting
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
rc = qmckl_sherman_morrison_splitting(LDS, Dim, *N_updates, Updates,
|
||||
Updates_index, breakdown, Slater_invT, &determinant);
|
||||
if (rc != 0) printf("qmckl_sherman_morrison_splitting failed\n");
|
||||
}
|
||||
} else if (version[0] == 'b') { // Blocked
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
// rc = qmckl_woodbury_2(LDS, Dim, Updates, Updates_index,
|
||||
// breakdown, Slater_inv, &determinant);
|
||||
// rc = qmckl_woodbury_3(LDS, Dim, Updates, Updates_index,
|
||||
// breakdown, Slater_inv, &determinant);
|
||||
rc = qmckl_sherman_morrison_smw32s(LDS, Dim, *N_updates, Updates,
|
||||
Updates_index, breakdown, Slater_invT, &determinant);
|
||||
if (rc != 0) printf("qmckl_sherman_morrison_smw32s failed\n");
|
||||
}
|
||||
}
|
||||
uint64_t after = rdtsc();
|
||||
printf("cycles = %f\n", ((double)(after - before) / (double) REPETITIONS));
|
||||
}
|
@ -1,62 +0,0 @@
|
||||
#include <assert.h>
|
||||
#include <stdint.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
||||
static __inline__ uint64_t rdtsc(void) {
|
||||
unsigned hi, lo;
|
||||
__asm__ __volatile__("rdtsc" : "=a"(lo), "=d"(hi));
|
||||
return ((unsigned long long)lo) | (((unsigned long long)hi) << 32);
|
||||
}
|
||||
|
||||
int qmckl_sherman_morrison(
|
||||
const uint64_t LDS, const uint64_t Dim, const uint64_t N_updates,
|
||||
const double *__restrict __attribute__((aligned(8))) Updates,
|
||||
const uint64_t *__restrict Updates_index, const double breakdown,
|
||||
double *__restrict __attribute__((aligned(8))) Slater_inv,
|
||||
double *__restrict determinant);
|
||||
|
||||
int detupd(const uint64_t LDS, const uint64_t Dim, const uint64_t N_updates,
|
||||
const double *__restrict __attribute__((aligned(8))) Updates,
|
||||
const uint64_t *__restrict Updates_index, const double breakdown,
|
||||
double *__restrict __attribute__((aligned(8))) Slater_inv,
|
||||
double *__restrict determinant);
|
||||
|
||||
#define REPETITIONS 100000000
|
||||
int main(int argc, char **argv) {
|
||||
|
||||
assert(argc == 2);
|
||||
char *version = argv[1];
|
||||
|
||||
const uint64_t Dim = 21;
|
||||
const uint64_t LDS = 24;
|
||||
const uint64_t N_updates = 1;
|
||||
double Updates[LDS] __attribute__((aligned(8)));
|
||||
uint64_t Updates_index[N_updates];
|
||||
Updates_index[0] = 1;
|
||||
const double breakdown = 1e-3;
|
||||
double Slater_inv[LDS * Dim] __attribute__((aligned(8)));
|
||||
double determinant = 1.0;
|
||||
|
||||
for (int i = 0; i < Dim; i++) {
|
||||
Updates[i] = i;
|
||||
for (int j = 0; j < Dim; j++) {
|
||||
Slater_inv[LDS * i + j] = j;
|
||||
}
|
||||
}
|
||||
|
||||
uint64_t before = rdtsc();
|
||||
if (version[0] == 'c') {
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
detupd(LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv,
|
||||
&determinant);
|
||||
}
|
||||
} else {
|
||||
for (int i = 0; i < REPETITIONS; i++) {
|
||||
qmckl_sherman_morrison(LDS, Dim, N_updates, Updates, Updates_index,
|
||||
breakdown, Slater_inv, &determinant);
|
||||
}
|
||||
}
|
||||
uint64_t after = rdtsc();
|
||||
printf("cycles = %f\n", ((double)(after - before) / (double)REPETITIONS));
|
||||
}
|
Loading…
Reference in New Issue
Block a user