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44 #include "gmx_simd_macros.h"
45 #include "gmx_simd_vec.h"
47 #define GMX_SIMD_J_UNROLL_SIZE {3}
49 #include "../nbnxn_kernel_common.h"
50 #include "gmx_omp_nthreads.h"
51 #include "types/force_flags.h"
53 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
56 coultRF, coultTAB, coultTAB_TWIN, coultEWALD, coultEWALD_TWIN, coultNR
59 /* Declare and define the kernel function pointer lookup tables. */
60 static p_nbk_func_ener p_nbk_ener[coultNR][ljcrNR] =
62 static p_nbk_func_ener p_nbk_energrp[coultNR][ljcrNR] =
64 static p_nbk_func_noener p_nbk_noener[coultNR][ljcrNR] =
68 reduce_group_energies(int ng, int ng_2log,
69 const real *VSvdw, const real *VSc,
72 const int unrollj = GMX_SIMD_WIDTH_HERE/GMX_SIMD_J_UNROLL_SIZE;
73 const int unrollj_half = unrollj/2;
74 int ng_p2, i, j, j0, j1, c, s;
78 /* The size of the x86 SIMD energy group buffer array is:
79 * ng*ng*ng_p2*unrollj_half*simd_width
81 for (i = 0; i < ng; i++)
83 for (j = 0; j < ng; j++)
89 for (j1 = 0; j1 < ng; j1++)
91 for (j0 = 0; j0 < ng; j0++)
93 c = ((i*ng + j1)*ng_p2 + j0)*unrollj_half*unrollj;
94 for (s = 0; s < unrollj_half; s++)
96 Vvdw[i*ng+j0] += VSvdw[c+0];
97 Vvdw[i*ng+j1] += VSvdw[c+1];
98 Vc [i*ng+j0] += VSc [c+0];
99 Vc [i*ng+j1] += VSc [c+1];
109 #include "gmx_fatal.h"
114 {5}(nbnxn_pairlist_set_t gmx_unused *nbl_list,
115 {6}const nbnxn_atomdata_t gmx_unused *nbat,
116 {6}const interaction_const_t gmx_unused *ic,
117 {6}int gmx_unused ewald_excl,
118 {6}rvec gmx_unused *shift_vec,
119 {6}int gmx_unused force_flags,
120 {6}int gmx_unused clearF,
121 {6}real gmx_unused *fshift,
122 {6}real gmx_unused *Vc,
123 {6}real gmx_unused *Vvdw)
127 nbnxn_pairlist_t **nbl;
131 nnbl = nbl_list->nnbl;
134 if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
140 if (ewald_excl == ewaldexclTable)
142 if (ic->rcoulomb == ic->rvdw)
148 coult = coultTAB_TWIN;
153 if (ic->rcoulomb == ic->rvdw)
159 coult = coultEWALD_TWIN;
164 #pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
165 for (nb = 0; nb < nnbl; nb++)
167 nbnxn_atomdata_output_t *out;
170 out = &nbat->out[nb];
172 if (clearF == enbvClearFYes)
174 clear_f(nbat, nb, out->f);
177 if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
183 fshift_p = out->fshift;
185 if (clearF == enbvClearFYes)
187 clear_fshift(fshift_p);
191 if (!(force_flags & GMX_FORCE_ENERGY))
193 /* Don't calculate energies */
194 p_nbk_noener[coult][nbat->comb_rule](nbl[nb], nbat,
200 else if (out->nV == 1)
202 /* No energy groups */
206 p_nbk_ener[coult][nbat->comb_rule](nbl[nb], nbat,
216 /* Calculate energy group contributions */
219 for (i = 0; i < out->nVS; i++)
223 for (i = 0; i < out->nVS; i++)
228 p_nbk_energrp[coult][nbat->comb_rule](nbl[nb], nbat,
236 reduce_group_energies(nbat->nenergrp, nbat->neg_2log,
237 out->VSvdw, out->VSc,
242 if (force_flags & GMX_FORCE_ENERGY)
244 reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
249 gmx_incons("{5} called when such kernels "
250 " are not enabled.");
253 #undef GMX_SIMD_J_UNROLL_SIZE