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Add working version of Simd4xn kernel with half neighbor lists

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-03-23 15:54:18 +01:00
parent e72323ab6a
commit 0e742766b7
3 changed files with 32 additions and 12 deletions
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42
gromacs/force_lj.c
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@ -486,6 +486,7 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor,
int cj = neighs[k]; int cj = neighs[k];
int cj_vec_base = CJ_VECTOR_BASE_INDEX(cj); int cj_vec_base = CJ_VECTOR_BASE_INDEX(cj);
MD_FLOAT *cj_x = &atom->cl_x[cj_vec_base]; MD_FLOAT *cj_x = &atom->cl_x[cj_vec_base];
MD_FLOAT *cj_f = &atom->cl_f[cj_vec_base];
MD_SIMD_FLOAT xj_tmp = simd_load(&cj_x[CL_X_OFFSET]); MD_SIMD_FLOAT xj_tmp = simd_load(&cj_x[CL_X_OFFSET]);
MD_SIMD_FLOAT yj_tmp = simd_load(&cj_x[CL_Y_OFFSET]); MD_SIMD_FLOAT yj_tmp = simd_load(&cj_x[CL_Y_OFFSET]);
MD_SIMD_FLOAT zj_tmp = simd_load(&cj_x[CL_Z_OFFSET]); MD_SIMD_FLOAT zj_tmp = simd_load(&cj_x[CL_Z_OFFSET]);
@ -549,18 +550,35 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor,
MD_SIMD_FLOAT force2 = simd_mul(c48_vec, simd_mul(sr6_2, simd_mul(simd_sub(sr6_2, c05_vec), simd_mul(sr2_2, eps_vec)))); MD_SIMD_FLOAT force2 = simd_mul(c48_vec, simd_mul(sr6_2, simd_mul(simd_sub(sr6_2, c05_vec), simd_mul(sr2_2, eps_vec))));
MD_SIMD_FLOAT force3 = simd_mul(c48_vec, simd_mul(sr6_3, simd_mul(simd_sub(sr6_3, c05_vec), simd_mul(sr2_3, eps_vec)))); MD_SIMD_FLOAT force3 = simd_mul(c48_vec, simd_mul(sr6_3, simd_mul(simd_sub(sr6_3, c05_vec), simd_mul(sr2_3, eps_vec))));
fix0 = simd_masked_add(fix0, simd_mul(delx0, force0), cutoff_mask0); MD_SIMD_FLOAT tx0 = select_by_mask(simd_mul(delx0, force0), cutoff_mask0);
fiy0 = simd_masked_add(fiy0, simd_mul(dely0, force0), cutoff_mask0); MD_SIMD_FLOAT ty0 = select_by_mask(simd_mul(dely0, force0), cutoff_mask0);
fiz0 = simd_masked_add(fiz0, simd_mul(delz0, force0), cutoff_mask0); MD_SIMD_FLOAT tz0 = select_by_mask(simd_mul(delz0, force0), cutoff_mask0);
fix1 = simd_masked_add(fix1, simd_mul(delx1, force1), cutoff_mask1); MD_SIMD_FLOAT tx1 = select_by_mask(simd_mul(delx1, force1), cutoff_mask1);
fiy1 = simd_masked_add(fiy1, simd_mul(dely1, force1), cutoff_mask1); MD_SIMD_FLOAT ty1 = select_by_mask(simd_mul(dely1, force1), cutoff_mask1);
fiz1 = simd_masked_add(fiz1, simd_mul(delz1, force1), cutoff_mask1); MD_SIMD_FLOAT tz1 = select_by_mask(simd_mul(delz1, force1), cutoff_mask1);
fix2 = simd_masked_add(fix2, simd_mul(delx2, force2), cutoff_mask2); MD_SIMD_FLOAT tx2 = select_by_mask(simd_mul(delx2, force2), cutoff_mask2);
fiy2 = simd_masked_add(fiy2, simd_mul(dely2, force2), cutoff_mask2); MD_SIMD_FLOAT ty2 = select_by_mask(simd_mul(dely2, force2), cutoff_mask2);
fiz2 = simd_masked_add(fiz2, simd_mul(delz2, force2), cutoff_mask2); MD_SIMD_FLOAT tz2 = select_by_mask(simd_mul(delz2, force2), cutoff_mask2);
fix3 = simd_masked_add(fix3, simd_mul(delx3, force3), cutoff_mask3); MD_SIMD_FLOAT tx3 = select_by_mask(simd_mul(delx3, force3), cutoff_mask3);
fiy3 = simd_masked_add(fiy3, simd_mul(dely3, force3), cutoff_mask3); MD_SIMD_FLOAT ty3 = select_by_mask(simd_mul(dely3, force3), cutoff_mask3);
fiz3 = simd_masked_add(fiz3, simd_mul(delz3, force3), cutoff_mask3); MD_SIMD_FLOAT tz3 = select_by_mask(simd_mul(delz3, force3), cutoff_mask3);
fix0 = simd_add(fix0, tx0);
fiy0 = simd_add(fiy0, ty0);
fiz0 = simd_add(fiz0, tz0);
fix1 = simd_add(fix1, tx1);
fiy1 = simd_add(fiy1, ty1);
fiz1 = simd_add(fiz1, tz1);
fix2 = simd_add(fix2, tx2);
fiy2 = simd_add(fiy2, ty2);
fiz2 = simd_add(fiz2, tz2);
fix3 = simd_add(fix3, tx3);
fiy3 = simd_add(fiy3, ty3);
fiz3 = simd_add(fiz3, tz3);
simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3));
simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3));
simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3));
} }
simd_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix1, fix2, fix3); simd_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix1, fix2, fix3);

1
gromacs/includes/simd/avx512_double.h
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@ -40,6 +40,7 @@ static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) {
static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); } static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); }
static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask8_u32(a); } static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask8_u32(a); }
static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm512_load_pd(p); } static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm512_load_pd(p); }
static inline void simd_store(MD_FLOAT *p, MD_SIMD_FLOAT a) { _mm512_store_pd(p, a); }
static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm512_mask_mov_pd(_mm512_setzero_pd(), m, a); } static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm512_mask_mov_pd(_mm512_setzero_pd(), m, a); }
static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) { static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) {
MD_SIMD_FLOAT x = _mm512_add_pd(a, _mm512_shuffle_f64x2(a, a, 0xee)); MD_SIMD_FLOAT x = _mm512_add_pd(a, _mm512_shuffle_f64x2(a, a, 0xee));

1
gromacs/includes/simd/avx512_float.h
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@ -42,6 +42,7 @@ static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) {
static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask16(a); } static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask16(a); }
static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask16_u32(a); } static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask16_u32(a); }
static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm512_load_ps(p); } static inline MD_SIMD_FLOAT simd_load(MD_FLOAT *p) { return _mm512_load_ps(p); }
static inline void simd_store(MD_FLOAT *p, MD_SIMD_FLOAT a) { _mm512_store_ps(p, a); }
static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm512_mask_mov_ps(_mm512_setzero_ps(), m, a); } static inline MD_SIMD_FLOAT select_by_mask(MD_SIMD_FLOAT a, MD_SIMD_MASK m) { return _mm512_mask_mov_ps(_mm512_setzero_ps(), m, a); }
static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) { static inline MD_FLOAT simd_h_reduce_sum(MD_SIMD_FLOAT a) {
// This would only be called in a Mx16 configuration, which is not valid in GROMACS // This would only be called in a Mx16 configuration, which is not valid in GROMACS