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Set interaction masks as gromacs does

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2023-03-23 00:58:25 +01:00
parent f5fd3e265a
commit 296a4c4e01
9 changed files with 171 additions and 57 deletions
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6
common/includes/parameter.h
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@@ -8,9 +8,11 @@
#define __PARAMETER_H_
#if PRECISION == 1
#define MD_FLOAT float
# define MD_FLOAT float
# define MD_UINT unsigned int
#else
#define MD_FLOAT double
# define MD_FLOAT double
# define MD_UINT unsigned long long int
#endif
typedef struct {

9
common/includes/simd/avx512_double.h
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@@ -9,10 +9,13 @@
# include <zmmintrin.h>
#endif
#define MD_SIMD_FLOAT __m512d
#define MD_SIMD_MASK __mmask8
#define MD_SIMD_INT __m256i
#define MD_SIMD_FLOAT __m512d
#define MD_SIMD_MASK __mmask8
#define MD_SIMD_INT __m256i
#define MD_SIMD_BITMASK MD_SIMD_INT
#define MD_SIMD_IBOOL __mmask16
static inline MD_SIMD_MASK cvtIB2B(MD_SIMD_IBOOL a) { return (__mmask8)(a); }
static inline MD_SIMD_FLOAT simd_broadcast(MD_FLOAT scalar) { return _mm512_set1_pd(scalar); }
static inline MD_SIMD_FLOAT simd_zero() { return _mm512_set1_pd(0.0); }
static inline MD_SIMD_FLOAT simd_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm512_add_pd(a, b); }

22
common/includes/simd/avx512_float.h
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@@ -11,10 +11,26 @@
# include <zmmintrin.h>
#endif
#define MD_SIMD_FLOAT __m512
#define MD_SIMD_MASK __mmask16
#define MD_SIMD_INT __m256i
#define MD_SIMD_FLOAT __m512
#define MD_SIMD_MASK __mmask16
#define MD_SIMD_INT __m256i
#define MD_SIMD_IBOOL __mmask16
#define MD_SIMD_INT32 __m512i
#define MD_SIMD_BITMASK MD_SIMD_INT32
static inline MD_SIMD_BITMASK simd_load_bitmask(const int *m) {
return _mm512_load_si512(m);
}
static inline MD_SIMD_INT32 simd_int32_broadcast(int a) {
return _mm512_set1_epi32(a);
}
static inline MD_SIMD_IBOOL simd_test_bits(MD_SIMD_FLOAT a) {
return _mm512_test_epi32_mask(_mm512_castps_si512(a), _mm512_castps_si512(a));
}
static inline MD_SIMD_MASK cvtIB2B(MD_SIMD_IBOOL a) { return a; }
static inline MD_SIMD_FLOAT simd_broadcast(float scalar) { return _mm512_set1_ps(scalar); }
static inline MD_SIMD_FLOAT simd_zero() { return _mm512_set1_ps(0.0f); }
static inline MD_SIMD_FLOAT simd_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm512_add_ps(a, b); }