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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 #ifdef CALC_COUL_EWALD
41 # include "gromacs/math/utilities.h"
48 #if !GMX_SIMD_HAVE_HSIMD_UTIL_REAL
49 # error "Half-simd utility operations are required for the 2xNN kernels"
52 #ifndef GMX_SIMD_J_UNROLL_SIZE
53 # error "Need to define GMX_SIMD_J_UNROLL_SIZE before including the 2xnn kernel common header file"
57 #define UNROLLJ (GMX_SIMD_REAL_WIDTH / GMX_SIMD_J_UNROLL_SIZE)
59 static_assert(UNROLLI == c_nbnxnCpuIClusterSize, "UNROLLI should match the i-cluster size");
61 /* The stride of all the atom data arrays is equal to half the SIMD width */
62 #define STRIDE UNROLLJ
64 #if !defined GMX_NBNXN_SIMD_2XNN && !defined GMX_NBNXN_SIMD_4XN
65 # error "Must define an NBNxN kernel flavour before including NBNxN kernel utility functions"
68 // 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
69 #if GMX_SIMD_REAL_WIDTH == 4 || !GMX_SIMD_HAVE_GATHER_LOADU_BYSIMDINT_TRANSPOSE_REAL
74 /* As add_ener_grp, but for two groups of UNROLLJ/2 stored in
75 * a single SIMD register.
77 static inline void add_ener_grp_halves(gmx::SimdReal e_S, real* v0, real* v1, const int* offset_jj)
79 for (int jj = 0; jj < (UNROLLJ / 2); jj++)
81 incrDualHsimd(v0 + offset_jj[jj] + jj * GMX_SIMD_REAL_WIDTH / 2,
82 v1 + offset_jj[jj] + jj * GMX_SIMD_REAL_WIDTH / 2, e_S);
87 #if GMX_SIMD_HAVE_INT32_LOGICAL
88 typedef gmx::SimdInt32 SimdBitMask;
90 typedef gmx::SimdReal SimdBitMask;
94 static inline void gmx_simdcall gmx_load_simd_2xnn_interactions(int excl,
95 SimdBitMask filter_S0,
96 SimdBitMask filter_S2,
97 gmx::SimdBool* interact_S0,
98 gmx::SimdBool* interact_S2)
101 #if GMX_SIMD_HAVE_INT32_LOGICAL
102 SimdInt32 mask_pr_S(excl);
103 *interact_S0 = cvtIB2B(testBits(mask_pr_S & filter_S0));
104 *interact_S2 = cvtIB2B(testBits(mask_pr_S & filter_S2));
105 #elif GMX_SIMD_HAVE_LOGICAL
116 SimdReal mask_pr_S(conv.r);
118 *interact_S0 = testBits(mask_pr_S & filter_S0);
119 *interact_S2 = testBits(mask_pr_S & filter_S2);
123 /* All functionality defines are set here, except for:
124 * CALC_ENERGIES, ENERGY_GROUPS which are defined before.
125 * CHECK_EXCLS, which is set just before including the inner loop contents.
126 * The combination rule defines, LJ_COMB_GEOM or LJ_COMB_LB are currently
127 * set before calling the kernel function. We might want to move that
128 * to inside the n-loop and have a different combination rule for different
129 * ci's, as no combination rule gives a 50% performance hit for LJ.
132 /* We always calculate shift forces, because it's cheap anyhow */
133 #define CALC_SHIFTFORCES
135 /* Assumes all LJ parameters are identical */
136 /* #define FIX_LJ_C */