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Fix exclusion masks and add SIMD debug tools

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-02-02 21:54:18 +01:00
parent 4c5f013bf4
commit 9daf9e5f4d
5 changed files with 34 additions and 10 deletions
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4
Makefile
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@ -56,6 +56,10 @@ ifeq ($(strip $(USE_REFERENCE_VERSION)),true)
DEFINES += -DUSE_REFERENCE_VERSION
endif
ifeq ($(strip $(DEBUG)),true)
DEFINES += -DDEBUG
endif
ifneq ($(VECTOR_WIDTH),)
DEFINES += -DVECTOR_WIDTH=$(VECTOR_WIDTH)
endif

4
config.mk
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@ -10,6 +10,8 @@ DATA_TYPE ?= DP
DATA_LAYOUT ?= AOS
# Assembly syntax to generate (ATT/INTEL)
ASM_SYNTAX ?= ATT
# Debug
DEBUG ?= false
# Number of times to run the atoms loop on stubbed variant
ATOMS_LOOP_RUNS ?= 1
@ -30,7 +32,7 @@ COMPUTE_STATS ?= true
# AOS or SOA
CLUSTER_LAYOUT ?= SOA
# Use reference version
USE_REFERENCE_VERSION ?= true
USE_REFERENCE_VERSION ?= false
#Feature options
OPTIONS = -DALIGNMENT=64

8
gromacs/force_lj.c
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@ -186,10 +186,10 @@ double computeForceLJ_4xn(Parameter *param, Atom *atom, Neighbor *neighbor, Stat
MD_SIMD_FLOAT dely3 = simd_sub(yi3_tmp, yj_tmp);
MD_SIMD_FLOAT delz3 = simd_sub(zi3_tmp, zj_tmp);
MD_SIMD_MASK excl_mask0 = simd_mask_from_u32((unsigned int)(0xff - 0x80 * cond0 - 0x8 * cond1));
MD_SIMD_MASK excl_mask1 = simd_mask_from_u32((unsigned int)(0xff - 0x40 * cond0 - 0x4 * cond1));
MD_SIMD_MASK excl_mask2 = simd_mask_from_u32((unsigned int)(0xff - 0x20 * cond0 - 0x2 * cond1));
MD_SIMD_MASK excl_mask3 = simd_mask_from_u32((unsigned int)(0xff - 0x10 * cond0 - 0x1 * cond1));
MD_SIMD_MASK excl_mask0 = simd_mask_from_u32((unsigned int)(0xff - 0x1 * cond0 - 0x10 * cond1));
MD_SIMD_MASK excl_mask1 = simd_mask_from_u32((unsigned int)(0xff - 0x2 * cond0 - 0x20 * cond1));
MD_SIMD_MASK excl_mask2 = simd_mask_from_u32((unsigned int)(0xff - 0x4 * cond0 - 0x40 * cond1));
MD_SIMD_MASK excl_mask3 = simd_mask_from_u32((unsigned int)(0xff - 0x8 * cond0 - 0x80 * cond1));
MD_SIMD_FLOAT rsq0 = simd_fma(delx0, delx0, simd_fma(dely0, dely0, simd_mul(delz0, delz0)));
MD_SIMD_FLOAT rsq1 = simd_fma(delx1, delx1, simd_fma(dely1, dely1, simd_mul(delz1, delz1)));

24
gromacs/includes/simd.h
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@ -21,11 +21,14 @@
* =======================================================================================
*/
#include <string.h>
#include <immintrin.h>
#include <zmmintrin.h>
#define MD_SIMD_FLOAT __m512d
#define MD_SIMD_MASK __mmask8
#define MD_SIMD_FLOAT __m512d
#define MD_SIMD_MASK __mmask8
#define SIMD_PRINT_REAL(a) simd_print_real(#a, a);
#define SIMD_PRINT_MASK(a) simd_print_mask(#a, a);
static inline MD_SIMD_FLOAT simd_broadcast(double scalar) { return _mm512_set1_pd(scalar); }
static inline MD_SIMD_FLOAT simd_zero() { return _mm512_set1_pd(0.0); }
@ -35,7 +38,8 @@ static inline MD_SIMD_FLOAT simd_mul(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return
static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm512_fmadd_pd(a, b, c); }
static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm512_rcp14_pd(a); }
static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm512_mask_add_pd(a, m, a, b); }
static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int m) { return _cvtu32_mask8(m); }
static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); }
static inline MD_SIMD_MASK simd_mask_to_u32(unsigned int a) { return _cvtmask8_u32(a); }
static inline MD_SIMD_MASK simd_mask_and(MD_SIMD_MASK a, MD_SIMD_MASK b) { return _kand_mask8(a, b); }
static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm512_cmp_pd_mask(a, b, _CMP_LT_OQ); }
@ -59,3 +63,17 @@ static inline MD_FLOAT simd_horizontal_sum(MD_SIMD_FLOAT a) {
x = _mm512_add_pd(x, _mm512_permute_pd(x, 0x01));
return *((double *) &x);
}
static inline void simd_print_real(const char *ref, MD_SIMD_FLOAT a) {
double x[8];
memcpy(x, &a, sizeof(x));
fprintf(stdout, "%s: ", ref);
for(int i = 0; i < 8; i++) {
fprintf(stdout, "%f ", x[i]);
}
fprintf(stdout, "\n");
}
static inline void simd_print_mask(const char *ref, MD_SIMD_MASK a) { fprintf(stdout, "%s: %x\n", ref, simd_mask_to_u32(a)); }

4
gromacs/includes/util.h
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@ -33,9 +33,9 @@
#define ABS(a) ((a) >= 0 ? (a) : -(a))
#endif
#ifdef DEBUG
#define DEBUG_MESSAGE(msg) printf
#define DEBUG_MESSAGE printf
#else
#define DEBUG_MESSAGE(msg)
#define DEBUG_MESSAGE
#endif
#define FF_LJ 0