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Avoid errors when compiling for AVX2 due to SIMD LJ implementation

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-07-19 02:30:26 +02:00
parent 577955dfb7
commit 2e77f6207b
5 changed files with 29 additions and 8 deletions
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2
gromacs/includes/simd.h
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@ -25,7 +25,9 @@
#include <stdlib.h> #include <stdlib.h>
#include <string.h> #include <string.h>
#include <immintrin.h> #include <immintrin.h>
#ifndef NO_ZMM_INTRIN
# include <zmmintrin.h> # include <zmmintrin.h>
#endif
#ifndef CLUSTER_M #ifndef CLUSTER_M
# define CLUSTER_M 1 # define CLUSTER_M 1

2
gromacs/includes/simd/avx512_double.h
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@ -22,7 +22,9 @@
*/ */
#include <immintrin.h> #include <immintrin.h>
#ifndef NO_ZMM_INTRIN
# include <zmmintrin.h> # include <zmmintrin.h>
#endif
#define MD_SIMD_FLOAT __m512d #define MD_SIMD_FLOAT __m512d
#define MD_SIMD_MASK __mmask8 #define MD_SIMD_MASK __mmask8

16
gromacs/includes/simd/avx_avx2_double.h
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@ -24,9 +24,9 @@
#include <stdlib.h> #include <stdlib.h>
#include <string.h> #include <string.h>
#include <immintrin.h> #include <immintrin.h>
#include <zmmintrin.h>
#define MD_SIMD_FLOAT __m256d #define MD_SIMD_FLOAT __m256d
#define MD_SIMD_INT __m128i
#ifdef NO_AVX2 #ifdef NO_AVX2
# define MD_SIMD_MASK __m256d # define MD_SIMD_MASK __m256d
@ -41,7 +41,6 @@ static inline MD_SIMD_FLOAT simd_sub(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return
static inline MD_SIMD_FLOAT simd_mul(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_mul_pd(a, b); } static inline MD_SIMD_FLOAT simd_mul(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_mul_pd(a, b); }
static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm256_load_pd(p); } static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm256_load_pd(p); }
static inline void simd_store(MD_FLOAT *p, MD_SIMD_FLOAT a) { _mm256_store_pd(p, a); } static inline void simd_store(MD_FLOAT *p, MD_SIMD_FLOAT a) { _mm256_store_pd(p, a); }
static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm256_mask_mov_pd(_mm256_setzero_pd(), m, a); }
static inline MD_SIMD_FLOAT simd_load_h_duplicate(const MD_FLOAT *m) { static inline MD_SIMD_FLOAT simd_load_h_duplicate(const MD_FLOAT *m) {
MD_SIMD_FLOAT ret; MD_SIMD_FLOAT ret;
fprintf(stderr, "simd_load_h_duplicate(): Not implemented for AVX/AVX2 with double precision!"); fprintf(stderr, "simd_load_h_duplicate(): Not implemented for AVX/AVX2 with double precision!");
@ -84,6 +83,7 @@ static inline MD_FLOAT simd_incr_reduced_sum(MD_FLOAT *m, MD_SIMD_FLOAT v0, MD_S
#ifdef NO_AVX2 #ifdef NO_AVX2
static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm256_and_pd(a, m); }
static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_cvtps_pd(_mm_rcp_ps(_mm256_cvtpd_ps(a))); } static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_cvtps_pd(_mm_rcp_ps(_mm256_cvtpd_ps(a))); }
static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return simd_add(simd_mul(a, b), c); } static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return simd_add(simd_mul(a, b), c); }
static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return simd_add(a, _mm256_and_pd(b, m)); } static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return simd_add(a, _mm256_and_pd(b, m)); }
@ -108,6 +108,7 @@ static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) {
#else // AVX2 #else // AVX2
static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm256_mask_mov_pd(_mm256_setzero_pd(), m, a); }
static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_rcp14_pd(a); } static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_rcp14_pd(a); }
static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm256_fmadd_pd(a, b, c); } static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm256_fmadd_pd(a, b, c); }
static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm256_mask_add_pd(a, m, a, b); } static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm256_mask_add_pd(a, m, a, b); }
@ -131,3 +132,14 @@ static inline void simd_h_decr3(MD_FLOAT *m, MD_SIMD_FLOAT a0, MD_SIMD_FLOAT a1,
} }
#endif #endif
// Functions used in LAMMPS kernel
static inline MD_SIMD_FLOAT simd_gather(MD_SIMD_INT vidx, const MD_FLOAT *m, int s) { return _mm256_i32gather_pd(m, vidx, s); }
static inline MD_SIMD_INT simd_int_broadcast(int scalar) { return _mm_set1_epi32(scalar); }
static inline MD_SIMD_INT simd_int_zero() { return _mm_setzero_si128(); }
static inline MD_SIMD_INT simd_int_seq() { return _mm_set_epi32(3, 2, 1, 0); }
static inline MD_SIMD_INT simd_int_load(const int *m) { return _mm_load_si128((__m128i const *) m); }
static inline MD_SIMD_INT simd_int_add(MD_SIMD_INT a, MD_SIMD_INT b) { return _mm_add_epi32(a, b); }
static inline MD_SIMD_INT simd_int_mul(MD_SIMD_INT a, MD_SIMD_INT b) { return _mm_mul_epi32(a, b); }
static inline MD_SIMD_INT simd_int_mask_load(const int *m, MD_SIMD_MASK k) { return simd_int_load(m) & _mm256_cvtpd_epi32(k); }
static inline MD_SIMD_MASK simd_mask_int_cond_lt(MD_SIMD_INT a, MD_SIMD_INT b) { return _mm256_cvtepi32_pd(_mm_cmplt_epi32(a, b)); }

8
include_GCC.mk
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@ -8,10 +8,10 @@ ANSI_CFLAGS += -Wextra
# CFLAGS = -O0 -g -std=c99 -fargument-noalias # CFLAGS = -O0 -g -std=c99 -fargument-noalias
#CFLAGS = -O3 -march=cascadelake -ffast-math -funroll-loops # -fopenmp #CFLAGS = -O3 -march=cascadelake -ffast-math -funroll-loops # -fopenmp
#CFLAGS = -O3 -march=native -ffast-math -funroll-loops # -fopenmp CFLAGS = -O3 -march=native -ffast-math -funroll-loops # -fopenmp
CFLAGS = -O3 -march=znver1 -ffast-math -funroll-loops # -fopenmp #CFLAGS = -O3 -march=znver1 -ffast-math -funroll-loops # -fopenmp
ASFLAGS = -masm=intel ASFLAGS = -masm=intel
LFLAGS = LFLAGS =
DEFINES = -D_GNU_SOURCE -DLIKWID_PERFMON DEFINES = -D_GNU_SOURCE -DNO_ZMM_INTRIN
INCLUDES = $(LIKWID_INC) INCLUDES = $(LIKWID_INC)
LIBS = -lm $(LIKWID_LIB) -llikwid LIBS = -lm

5
lammps/force_lj.c
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@ -209,6 +209,10 @@ double computeForceLJFullNeigh_simd(Parameter *param, Atom *atom, Neighbor *neig
double S = getTimeStamp(); double S = getTimeStamp();
LIKWID_MARKER_START("force"); LIKWID_MARKER_START("force");
#ifdef NO_AVX2
fprintf(stderr, "Error: SIMD kernel implemented for AVX2 and AVX512 only!");
exit(-1);
#else
#pragma omp parallel for #pragma omp parallel for
for(int i = 0; i < Nlocal; i++) { for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs]; neighs = &neighbor->neighbors[i * neighbor->maxneighs];
@ -250,6 +254,7 @@ double computeForceLJFullNeigh_simd(Parameter *param, Atom *atom, Neighbor *neig
atom_fy(i) += simd_h_reduce_sum(fiy); atom_fy(i) += simd_h_reduce_sum(fiy);
atom_fz(i) += simd_h_reduce_sum(fiz); atom_fz(i) += simd_h_reduce_sum(fiz);
} }
#endif
LIKWID_MARKER_STOP("force"); LIKWID_MARKER_STOP("force");
double E = getTimeStamp(); double E = getTimeStamp();