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35 #include "gromacs/mdlib/nbnxn_consts.h"
36 #include "gromacs/pbcutil/ishift.h"
37 #include "gromacs/simd/simd.h"
38 #include "gromacs/simd/simd_math.h"
39 #include "gromacs/simd/vector_operations.h"
40 #include "gromacs/utility/basedefinitions.h"
41 #ifdef CALC_COUL_EWALD
42 #include "gromacs/math/utilities.h"
47 #ifndef GMX_SIMD_J_UNROLL_SIZE
48 #error "Need to define GMX_SIMD_J_UNROLL_SIZE before including the 4xn kernel common header file"
51 #define UNROLLI NBNXN_CPU_CLUSTER_I_SIZE
52 #define UNROLLJ (GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE)
54 /* The stride of all the atom data arrays is max(UNROLLI,unrollj) */
55 #if GMX_SIMD_REAL_WIDTH >= UNROLLI
56 #define STRIDE (GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE)
58 #define STRIDE (UNROLLI)
62 #if !defined GMX_NBNXN_SIMD_2XNN && !defined GMX_NBNXN_SIMD_4XN
63 #error "Must define an NBNxN kernel flavour before including NBNxN kernel utility functions"
66 // We use the FDV0 tables for width==4 (when we can load it in one go), or if we don't have any unaligned loads
67 #if GMX_SIMD_REAL_WIDTH == 4 || !GMX_SIMD_HAVE_GATHER_LOADU_BYSIMDINT_TRANSPOSE_REAL
73 /* Add energy register to possibly multiple terms in the energy array */
74 static inline void add_ener_grp(gmx::SimdReal e_S, real *v, const int *offset_jj)
79 /* We need to balance the number of store operations with
80 * the rapidly increases number of combinations of energy groups.
81 * We add to a temporary buffer for 1 i-group vs 2 j-groups.
83 for (jj = 0; jj < (UNROLLJ/2); jj++)
87 v_S = load<SimdReal>(v+offset_jj[jj]+jj*GMX_SIMD_REAL_WIDTH);
88 store(v+offset_jj[jj]+jj*GMX_SIMD_REAL_WIDTH, v_S + e_S);
93 #if GMX_SIMD_HAVE_INT32_LOGICAL
94 typedef gmx::SimdInt32 SimdBitMask;
96 typedef gmx::SimdReal SimdBitMask;
99 static inline void gmx_simdcall
100 gmx_load_simd_4xn_interactions(int excl,
101 SimdBitMask gmx_unused filter_S0,
102 SimdBitMask gmx_unused filter_S1,
103 SimdBitMask gmx_unused filter_S2,
104 SimdBitMask gmx_unused filter_S3,
105 real gmx_unused *simd_interaction_array,
106 gmx::SimdBool *interact_S0,
107 gmx::SimdBool *interact_S1,
108 gmx::SimdBool *interact_S2,
109 gmx::SimdBool *interact_S3)
112 #if GMX_SIMD_HAVE_INT32_LOGICAL
113 /* Load integer interaction mask */
114 SimdInt32 mask_pr_S(excl);
115 *interact_S0 = cvtIB2B(testBits( mask_pr_S & filter_S0 ));
116 *interact_S1 = cvtIB2B(testBits( mask_pr_S & filter_S1 ));
117 *interact_S2 = cvtIB2B(testBits( mask_pr_S & filter_S2 ));
118 *interact_S3 = cvtIB2B(testBits( mask_pr_S & filter_S3 ));
119 #elif GMX_SIMD_HAVE_LOGICAL
131 SimdReal mask_pr_S(conv.r);
133 *interact_S0 = testBits( mask_pr_S & filter_S0 );
134 *interact_S1 = testBits( mask_pr_S & filter_S1 );
135 *interact_S2 = testBits( mask_pr_S & filter_S2 );
136 *interact_S3 = testBits( mask_pr_S & filter_S3 );
138 // Neither real or integer bitwise logical operations supported.
139 // Load masks from memory instead.
140 SimdReal zero = setZero();
141 *interact_S0 = ( zero < load<SimdReal>( simd_interaction_array + GMX_SIMD_REAL_WIDTH*((excl >> (0 * UNROLLJ)) & 0xF) ) );
142 *interact_S1 = ( zero < load<SimdReal>( simd_interaction_array + GMX_SIMD_REAL_WIDTH*((excl >> (1 * UNROLLJ)) & 0xF) ) );
143 *interact_S2 = ( zero < load<SimdReal>( simd_interaction_array + GMX_SIMD_REAL_WIDTH*((excl >> (2 * UNROLLJ)) & 0xF) ) );
144 *interact_S3 = ( zero < load<SimdReal>( simd_interaction_array + GMX_SIMD_REAL_WIDTH*((excl >> (3 * UNROLLJ)) & 0xF) ) );
148 /* All functionality defines are set here, except for:
149 * CALC_ENERGIES, ENERGY_GROUPS which are defined before.
150 * CHECK_EXCLS, which is set just before including the inner loop contents.
151 * The combination rule defines, LJ_COMB_GEOM or LJ_COMB_LB are currently
152 * set before calling the kernel function. We might want to move that
153 * to inside the n-loop and have a different combination rule for different
154 * ci's, as no combination rule gives a 50% performance hit for LJ.
157 /* We always calculate shift forces, because it's cheap anyhow */
158 #define CALC_SHIFTFORCES
160 /* Assumes all LJ parameters are identical */
161 /* #define FIX_LJ_C */