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35 #include "gromacs/pbcutil/ishift.h"
36 #include "gromacs/simd/simd.h"
37 #include "gromacs/simd/simd_math.h"
38 #include "gromacs/simd/vector_operations.h"
39 #include "../../nbnxn_consts.h"
40 #ifdef CALC_COUL_EWALD
41 #include "gromacs/math/utilities.h"
44 #ifndef GMX_SIMD_J_UNROLL_SIZE
45 #error "Need to define GMX_SIMD_J_UNROLL_SIZE before including the 2xnn kernel common header file"
48 #define UNROLLI NBNXN_CPU_CLUSTER_I_SIZE
49 #define UNROLLJ (GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE)
51 /* The stride of all the atom data arrays is equal to half the SIMD width */
52 #define STRIDE (GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE)
54 #include "../nbnxn_kernel_simd_utils.h"
56 static gmx_inline void
57 gmx_load_simd_2xnn_interactions(int excl,
58 gmx_exclfilter filter_S0,
59 gmx_exclfilter filter_S2,
60 gmx_simd_bool_t *interact_S0,
61 gmx_simd_bool_t *interact_S2)
63 /* Load integer interaction mask */
64 gmx_exclfilter mask_pr_S = gmx_load1_exclfilter(excl);
65 *interact_S0 = gmx_checkbitmask_pb(mask_pr_S, filter_S0);
66 *interact_S2 = gmx_checkbitmask_pb(mask_pr_S, filter_S2);
69 /* All functionality defines are set here, except for:
70 * CALC_ENERGIES, ENERGY_GROUPS which are defined before.
71 * CHECK_EXCLS, which is set just before including the inner loop contents.
72 * The combination rule defines, LJ_COMB_GEOM or LJ_COMB_LB are currently
73 * set before calling the kernel function. We might want to move that
74 * to inside the n-loop and have a different combination rule for different
75 * ci's, as no combination rule gives a 50% performance hit for LJ.
78 /* We always calculate shift forces, because it's cheap anyhow */
79 #define CALC_SHIFTFORCES
81 /* Assumes all LJ parameters are identical */
82 /* #define FIX_LJ_C */