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35 #include "gromacs/simd/macros.h"
36 #include "gromacs/simd/vector_operations.h"
37 #include "../../nbnxn_consts.h"
38 #ifdef CALC_COUL_EWALD
39 #include "gromacs/math/utilities.h"
42 #ifndef GMX_SIMD_J_UNROLL_SIZE
43 #error "Need to define GMX_SIMD_J_UNROLL_SIZE before including the 4xn kernel common header file"
46 #define UNROLLI NBNXN_CPU_CLUSTER_I_SIZE
47 #define UNROLLJ (GMX_SIMD_WIDTH_HERE/GMX_SIMD_J_UNROLL_SIZE)
49 /* The stride of all the atom data arrays is max(UNROLLI,unrollj) */
50 #if GMX_SIMD_WIDTH_HERE >= UNROLLI
51 #define STRIDE (GMX_SIMD_WIDTH_HERE/GMX_SIMD_J_UNROLL_SIZE)
53 #define STRIDE (UNROLLI)
56 #include "../nbnxn_kernel_simd_utils.h"
59 gmx_load_simd_4xn_interactions(int excl,
60 gmx_exclfilter filter_S0,
61 gmx_exclfilter filter_S1,
62 gmx_exclfilter filter_S2,
63 gmx_exclfilter filter_S3,
64 const char gmx_unused *interaction_mask_indices,
65 real gmx_unused *simd_interaction_array,
66 gmx_mm_pb *interact_S0,
67 gmx_mm_pb *interact_S1,
68 gmx_mm_pb *interact_S2,
69 gmx_mm_pb *interact_S3)
72 /* Load integer interaction mask */
73 gmx_exclfilter mask_pr_S = gmx_load1_exclfilter(excl);
74 *interact_S0 = gmx_checkbitmask_pb(mask_pr_S, filter_S0);
75 *interact_S1 = gmx_checkbitmask_pb(mask_pr_S, filter_S1);
76 *interact_S2 = gmx_checkbitmask_pb(mask_pr_S, filter_S2);
77 *interact_S3 = gmx_checkbitmask_pb(mask_pr_S, filter_S3);
79 #ifdef GMX_CPU_ACCELERATION_IBM_QPX
80 const int size = GMX_SIMD_WIDTH_HERE * sizeof(real);
81 *interact_S0 = gmx_load_interaction_mask_pb(size*interaction_mask_indices[0], simd_interaction_array);
82 *interact_S1 = gmx_load_interaction_mask_pb(size*interaction_mask_indices[1], simd_interaction_array);
83 *interact_S2 = gmx_load_interaction_mask_pb(size*interaction_mask_indices[2], simd_interaction_array);
84 *interact_S3 = gmx_load_interaction_mask_pb(size*interaction_mask_indices[3], simd_interaction_array);
88 /* All functionality defines are set here, except for:
89 * CALC_ENERGIES, ENERGY_GROUPS which are defined before.
90 * CHECK_EXCLS, which is set just before including the inner loop contents.
91 * The combination rule defines, LJ_COMB_GEOM or LJ_COMB_LB are currently
92 * set before calling the kernel function. We might want to move that
93 * to inside the n-loop and have a different combination rule for different
94 * ci's, as no combination rule gives a 50% performance hit for LJ.
97 /* We always calculate shift forces, because it's cheap anyhow */
98 #define CALC_SHIFTFORCES
100 /* Assumes all LJ parameters are identical */
101 /* #define FIX_LJ_C */