mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-25 05:43:54 +01:00
Added cuBLAS offloaded kernel for Woodbury KxK
This commit is contained in:
Francois Coppens
parent
f35ad6a777
commit
ebe38e79e3
@ -2,22 +2,26 @@
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# CC = gcc
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# FFLAGS=-O0 -finline -g -lm -Wall -pedantic
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# CFLAGS=-std=c99 -O0 -finline -g -lm -Wall -pedantic
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FC = ifort
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CC = icc
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FC = ifx
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CC = icx
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# FFLAGS=-O0 -warn all -g -pedantic
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# CFLAGS=-std=c99 -O0 -Wall -g -pedantic
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FFLAGS=-O3 -warn all -ip -finline -ftz -xCORE-AVX2 -g
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CFLAGS=-std=c99 -O3 -Wall -ip -finline -ftz -xCORE-AVX2 -g
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INCLUDE=-I/usr/include/hdf5/serial
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LFLAGS=-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5 -lhdf5_hl -qmkl=sequential
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FFLAGS=-O3 -warn all -finline -xCORE-AVX2 -g -qopenmp -fopenmp-targets=spir64
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CFLAGS=-std=c99 -O3 -Wall -finline -xCORE-AVX2 -g -qopenmp -fopenmp-targets=spir64
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INCLUDE=-I/usr/include/hdf5/serial -I/usr/local/cuda/include
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LFLAGS=-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5 -lhdf5_hl -qmkl=sequential -L/usr/local/cuda-11.7/targets/x86_64-linux/lib -lcublas
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#FC = verificarlo-f
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#CC = verificarlo-c
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#FFLAGS=-O3 -finline -g
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#CFLAGS=-O3 -finline -g
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## Link with icc
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test: sm.o test.o detupdate21.o meuk.o
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$(CC) $(LFLAGS) -o test sm.o detupdate21.o test.o meuk.o
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# test: sm.o test.o detupdate21.o meuk.o
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# $(CC) $(LFLAGS) -o test sm.o detupdate21.o test.o meuk.o
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test: sm.o test.o meuk.o
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$(CC) $(LFLAGS) -o test sm.o test.o meuk.o
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## Link with ifort
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# test: sm.o test.o detupdate21.o meuk.o
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@ -1,6 +1,14 @@
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#include <mkl_lapacke.h>
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#include <mkl.h>
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#define HAVE_CUBLAS_OFFLOAD
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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 <cublas_v2.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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int min(int a, int b);
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@ -44,6 +52,17 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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double *__restrict __attribute__((aligned(8))) Slater_inv,
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double *__restrict determinant);
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#ifdef HAVE_CUBLAS_OFFLOAD
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uint32_t qmckl_woodbury_k_cublas_offload(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 breakdown,
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double *__restrict __attribute__((aligned(8))) Slater_inv,
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double *__restrict determinant);
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#endif
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uint32_t qmckl_woodbury_2(const uint64_t vLDS, const uint64_t vDim,
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const double *__restrict __attribute__((aligned(8)))
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Updates,
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@ -126,21 +126,22 @@ uint32_t test_kernel(char *version, const uint64_t LDS, const uint64_t Dim,
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const uint64_t *Updates_index, const double breakdown, const double tolerance,
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double *Slater, double *Slater_inv, double *determinant) {
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uint32_t rc = 0;
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if (version[0] == 'a') { // Anthony
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const double *Upds;
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const uint64_t *Ui;
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for (int i = 0; i < LDS * Dim; i++) Slater_inv[i] *= *determinant;
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for (int j = 0; j < N_updates; j++) {
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Upds = &Updates[j * LDS];
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Ui = &Updates_index[j];
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detupd(Dim, LDS, Upds, Ui, Slater_inv, determinant);
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if (determinant == 0) printf("TEST_KERNEL: det_update21 failed\n");
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}
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for (int i = 0; i < LDS * Dim; i++) Slater_inv[i] /= *determinant;
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update_slater_matrix(LDS, Dim, N_updates, Updates, Updates_index, Slater);
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rc = check_error(LDS, Dim, Slater_inv, Slater, tolerance);
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if (rc != 0) printf("TEST_KERNEL: check_error failed\n");
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} else if (version[0] == 'n') { // Naive
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// if (version[0] == 'a') { // Anthony
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// const double *Upds;
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// const uint64_t *Ui;
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// for (int i = 0; i < LDS * Dim; i++) Slater_inv[i] *= *determinant;
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// for (int j = 0; j < N_updates; j++) {
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// Upds = &Updates[j * LDS];
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// Ui = &Updates_index[j];
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// detupd(Dim, LDS, Upds, Ui, Slater_inv, determinant);
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// if (determinant == 0) printf("TEST_KERNEL: det_update21 failed\n");
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// }
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// for (int i = 0; i < LDS * Dim; i++) Slater_inv[i] /= *determinant;
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// update_slater_matrix(LDS, Dim, N_updates, Updates, Updates_index, Slater);
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// rc = check_error(LDS, Dim, Slater_inv, Slater, tolerance);
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// if (rc != 0) printf("TEST_KERNEL: check_error failed\n");
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// } else if (version[0] == 'n') { // Naive
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if (version[0] == 'n') { // Naive
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rc = qmckl_sherman_morrison(LDS, Dim, N_updates, Updates, Updates_index,
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breakdown, Slater_inv, determinant);
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if (rc != 0) printf("TEST_KERNEL: qmckl_sherman_morrison failed\n");
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@ -1,10 +1,7 @@
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#include <math.h>
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#include <stdint.h>
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#include <stdio.h>
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#include <string.h>
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#include "kernels.h"
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extern uint64_t n_splits;
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extern uint64_t block_fail;
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extern uint64_t recursive_calls;
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@ -107,17 +104,6 @@ uint32_t qmckl_woodbury_2(const uint64_t vLDS, const uint64_t vDim,
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C[i * 2 + 1] += Slater_inv[i * LDS + k] * Updates[LDS + k];
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}
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}
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// const double alpha = 1.0, beta = 0.0;
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// const bool TransA = true, TransB = false;
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// (void) cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans,
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// Dim, 2, LDS, alpha, Slater_inv, LDS, Updates, LDS, beta,
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// C, 2);
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// (void) qmckl_dgemm(context, CblasNoTrans, CblasTrans,
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// 2, Dim, LDS, alpha, Updates, LDS, Slater_inv, LDS, beta,
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// C, 2);
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// (void) qmckl_dgemm(context, TransA, TransB,
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// 2, Dim, LDS, alpha, Updates, LDS, Slater_inv, LDS,
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// beta, C, 2);
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// Compute B = 1 + VC : 2 x 2
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const double B0 = C[row1 * 2] + 1;
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@ -204,10 +190,6 @@ uint32_t qmckl_woodbury_3(const uint64_t vLDS, const uint64_t vDim,
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C[i * 3 + 2] += Slater_inv[i * LDS + k] * Updates[2 * LDS + k];
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}
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}
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// double alpha = 1.0, beta = 0.0;
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// cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans,
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// Dim, 3, LDS, alpha, Slater_inv, LDS, Updates, LDS, beta,
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// C, 3);
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// Compute B = 1 + VC : 3 x 3
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const double B0 = C[row1 * 3] + 1;
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@ -322,7 +304,7 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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j += min(abs(ipiv[i] - i), 1);
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det *= B[(N_updates + 1) * i];
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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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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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@ -353,6 +335,104 @@ uint32_t qmckl_woodbury_k(const uint64_t vLDS,
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return 0;
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}
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#ifdef HAVE_CUBLAS_OFFLOAD
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uint32_t qmckl_woodbury_k_cublas_offload(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 breakdown,
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double *__restrict __attribute__((aligned(8))) Slater_inv,
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double *__restrict determinant) {
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const uint32_t Dim = 21;
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const uint32_t LDS = 24;
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//cuBLAS initialization
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cublasHandle_t handle;
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if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS) {
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fprintf(stdout, "cuBLAS initialization failed!\n");
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exit(EXIT_FAILURE);
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}
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// Compute C = S^{-1} U : Dim x K : standard dgemm
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double C[Dim * N_updates];
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double alpha = 1.0, beta = 0.0;
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// #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num], een_rescaled_n[0:M*N*walk_num], tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
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// #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
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// {
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// for (int nw=0; nw < walk_num; ++nw) {
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// int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
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// &(een_rescaled_e[nw*(cord_num+1)]),
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// LDA, af,
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// &(een_rescaled_n[bf*nw]),
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// LDB, 0,
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// &beta,
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// &(tmp_c[nw*cord_num]),
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// LDC, cf, cord_num);
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// }
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// }
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// #pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
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cublasDestroy(handle);
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cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans,
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Dim, N_updates, LDS,
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alpha, Slater_inv, LDS, Updates, LDS,
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beta, C, N_updates);
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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[N_updates * N_updates], D[N_updates * LDS];
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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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}
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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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j += min(abs(ipiv[i] - i), 1);
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det *= B[(N_updates + 1) * i];
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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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// 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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// tmp = B^{-1} D : KxLDS = KxK X KxLDS : standard dgemm
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double tmp[N_updates * LDS];
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cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
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N_updates, LDS, N_updates,
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alpha, B, N_updates, D, LDS,
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beta, tmp, LDS);
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// Compute S^{-1} - C * tmp : 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, tmp, LDS,
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beta, Slater_inv, LDS);
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return 0;
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}
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#endif
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uint32_t qmckl_slagel_splitting(
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const uint64_t vLDS, const uint64_t vDim, uint64_t N_updates,
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@ -442,19 +522,26 @@ uint32_t qmckl_sherman_morrison_splitting(
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double __attribute__((aligned(8))) later_updates[LDS * N_updates];
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uint64_t later_index[N_updates];
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uint64_t later = 0;
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uint32_t rc;
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// uint32_t rc;
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rc = qmckl_slagel_splitting(LDS, Dim, N_updates, Updates, Updates_index,
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(void) qmckl_slagel_splitting(LDS, Dim, N_updates, Updates, Updates_index,
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breakdown, Slater_inv, later_updates, later_index,
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&later, determinant);
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// rc = qmckl_slagel_splitting(LDS, Dim, N_updates, Updates, Updates_index,
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// breakdown, Slater_inv, later_updates, later_index,
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// &later, determinant);
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// if (rc != 0) printf("Something when catastrophically wrong in QMCKL_SLAGEL_SPLITTING\n");
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if (later > 0) {
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recursive_calls++;
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// printf("Later > 0\n");
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rc = qmckl_sherman_morrison_splitting(LDS, Dim, later, later_updates,
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(void) qmckl_sherman_morrison_splitting(LDS, Dim, later, later_updates,
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later_index, breakdown, Slater_inv,
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determinant);
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// rc = qmckl_sherman_morrison_splitting(LDS, Dim, later, later_updates,
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// later_index, breakdown, Slater_inv,
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// determinant);
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// if (rc != 0) printf("Something when catastrophically wrong in QMCKL_SHERMAN_MORRISON_SPLITTING\n");
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}
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@ -508,49 +595,6 @@ uint32_t qmckl_sherman_morrison_smw32s(
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return 0;
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}
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// if (N_updates == 6) { // Special case for 6 rank-1 updates: 2+2+2
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// rc = qmckl_woodbury_2(LDS, Dim, Updates, Updates_index,
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// breakdown, Slater_inv, determinant);
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// if (rc != 0) { // Send the entire block to slagel_splitting
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// block_fail += 1;
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// uint64_t l = 0;
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// rc = qmckl_slagel_splitting(LDS, Dim, 2, Updates,
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// Updates_index, breakdown, Slater_inv,
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// later_updates + (LDS * later),
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// later_index + later, &l, determinant);
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// later += l;
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// }
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// rc = qmckl_woodbury_2(LDS, Dim, &Updates[2*LDS], &Updates_index[2],
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// breakdown, Slater_inv, determinant);
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// if (rc != 0) { // Send the entire block to slagel_splitting
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// block_fail += 1;
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// uint64_t l = 0;
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// rc = qmckl_slagel_splitting(LDS, Dim, 2, &Updates[2*LDS],
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// &Updates_index[2], breakdown, Slater_inv,
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// later_updates + (LDS * later),
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// later_index + later, &l, determinant);
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// later += l;
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// }
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// rc = qmckl_woodbury_2(LDS, Dim, &Updates[4*LDS], &Updates_index[4],
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// breakdown, Slater_inv, determinant);
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// if (rc != 0) { // Send the entire block to slagel_splitting
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// block_fail += 1;
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// uint64_t l = 0;
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// rc = qmckl_slagel_splitting(LDS, Dim, 2, &Updates[4*LDS],
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// &Updates_index[4], breakdown, Slater_inv,
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// later_updates + (LDS * later),
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// later_index + later, &l, determinant);
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// later += l;
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// }
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// if (later > 0) {
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// recursive_calls++;
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// rc = qmckl_sherman_morrison_splitting(LDS, Dim, later, later_updates,
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// later_index, breakdown, Slater_inv,
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// determinant);
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// }
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// return 0;
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// }
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// And for the other cases != 4, 6
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// Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with
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// Woodbury 3x3 kernel
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@ -103,47 +103,47 @@ printf("#-----------------------------------------------------------------------
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determinant_copy = determinant;
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// ### CHOOSE A KERNEL:
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if (version[0] == 'a') { // Anthony
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const double *Upds;
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const uint64_t *Ui;
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double determinant_previous;
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// if (version[0] == 'a') { // Anthony
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// const double *Upds;
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// const uint64_t *Ui;
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// double determinant_previous;
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err_break = 0;
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// err_break = 0;
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for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] *= determinant_copy; // Multiply inv(Slater-mat) by det(Slater-mat) to get adj(Slater_mat)
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// for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] *= determinant_copy; // Multiply inv(Slater-mat) by det(Slater-mat) to get adj(Slater_mat)
|
||||
|
||||
for (int i = 0; i < N_updates; i++) {
|
||||
Upds = &Updates[i * LDS];
|
||||
Ui = &Updates_index[i];
|
||||
determinant_previous = determinant_copy;
|
||||
// for (int i = 0; i < N_updates; i++) {
|
||||
// Upds = &Updates[i * LDS];
|
||||
// Ui = &Updates_index[i];
|
||||
// determinant_previous = determinant_copy;
|
||||
|
||||
// 1. FETCH START TIME
|
||||
uint64_t before = rdtsc();
|
||||
// // 1. FETCH START TIME
|
||||
// uint64_t before = rdtsc();
|
||||
|
||||
// 2. EXECUTE KERNEL AND REMEMBER EXIT STATUS
|
||||
detupd(Dim, LDS, Upds, Ui, Slater_invT_copy, &determinant_copy);
|
||||
// // 2. EXECUTE KERNEL AND REMEMBER EXIT STATUS
|
||||
// detupd(Dim, LDS, Upds, Ui, Slater_invT_copy, &determinant_copy);
|
||||
|
||||
// 3. FETCH FINISH TIME
|
||||
uint64_t after = rdtsc();
|
||||
// // 3. FETCH FINISH TIME
|
||||
// uint64_t after = rdtsc();
|
||||
|
||||
// 4. ADD TIME DIFFERENCE TO TIME CUMMULATOR
|
||||
accumulator += (double)(after - before);
|
||||
// // 4. ADD TIME DIFFERENCE TO TIME CUMMULATOR
|
||||
// accumulator += (double)(after - before);
|
||||
|
||||
// 5. STOP APPLYING UPDATES IF BREAKDOWN DETECTED
|
||||
double lambda = determinant_copy / determinant_previous; // should be id. to lambda in detupd
|
||||
if (fabs(lambda) < breakdown) {
|
||||
err_break = 1;
|
||||
break;
|
||||
}
|
||||
}
|
||||
|
||||
if (err_break == 1) { // Divide adj(Slater-mat) by OLD det(Slater-mat) to get inv(Slater_mat) again
|
||||
for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] /= determinant_previous;
|
||||
} else { // Divide adj(Slater-mat) by NEW det(Slater-mat) to get inv(Slater_mat) again
|
||||
for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] /= determinant_copy;
|
||||
}
|
||||
} else if (version[0] == 'n') { // Naive
|
||||
// // 5. STOP APPLYING UPDATES IF BREAKDOWN DETECTED
|
||||
// double lambda = determinant_copy / determinant_previous; // should be id. to lambda in detupd
|
||||
// if (fabs(lambda) < breakdown) {
|
||||
// err_break = 1;
|
||||
// break;
|
||||
// }
|
||||
// }
|
||||
|
||||
// if (err_break == 1) { // Divide adj(Slater-mat) by OLD det(Slater-mat) to get inv(Slater_mat) again
|
||||
// for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] /= determinant_previous;
|
||||
// } else { // Divide adj(Slater-mat) by NEW det(Slater-mat) to get inv(Slater_mat) again
|
||||
// for (int i = 0; i < LDS * Dim; i++) Slater_invT_copy[i] /= determinant_copy;
|
||||
// }
|
||||
// } else if (version[0] == 'n') { // Naive
|
||||
if (version[0] == 'n') { // Naive
|
||||
// 1. FETCH START TIME
|
||||
uint64_t before = rdtsc();
|
||||
|
||||
@ -215,6 +215,21 @@ printf("#-----------------------------------------------------------------------
|
||||
// 4. ADD TIME DIFFERENCE TO TIME CUMMULATOR
|
||||
accumulator += (double)(after - before);
|
||||
|
||||
} else if (version[0] == 'c') { // Woodbury K cuBLAS
|
||||
|
||||
// 1. FETCH START TIME
|
||||
uint64_t before = rdtsc();
|
||||
|
||||
// 2. EXECUTE KERNEL AND REMEMBER EXIT STATUS
|
||||
err_break = qmckl_woodbury_k_cublas_offload(LDS, Dim, N_updates, Updates,
|
||||
Updates_index, breakdown, Slater_invT_copy, &determinant);
|
||||
|
||||
// 3. FETCH FINISH TIME
|
||||
uint64_t after = rdtsc();
|
||||
|
||||
// 4. ADD TIME DIFFERENCE TO TIME CUMMULATOR
|
||||
accumulator += (double)(after - before);
|
||||
|
||||
} else if (version[0] == 's') { // Splitting
|
||||
|
||||
// 1. FETCH START TIME
|
||||
|
||||
Loading…
Reference in New Issue
Block a user