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37 #include "gromacs/legacyheaders/typedefs.h"
39 #include "gromacs/mdlib/nb_verlet.h"
40 #include "gromacs/mdlib/nbnxn_simd.h"
44 {1}#include "gromacs/simd/vector_operations.h"
47 #define GMX_SIMD_J_UNROLL_SIZE {3}
49 #include "../nbnxn_kernel_common.h"
50 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
51 #include "gromacs/legacyheaders/types/force_flags.h"
52 #include "gromacs/utility/fatalerror.h"
54 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
57 coulktRF, coulktTAB, coulktTAB_TWIN, coulktEWALD, coulktEWALD_TWIN, coulktNR
60 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
63 vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH, vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktNR
66 /* Declare and define the kernel function pointer lookup tables.
67 * The minor index of the array goes over both the LJ combination rules,
68 * which is only supported by plain cut-off, and the LJ switch/PME functions.
70 static p_nbk_func_noener p_nbk_noener[coulktNR][vdwktNR] =
72 static p_nbk_func_ener p_nbk_ener[coulktNR][vdwktNR] =
74 static p_nbk_func_ener p_nbk_energrp[coulktNR][vdwktNR] =
78 reduce_group_energies(int ng, int ng_2log,
79 const real *VSvdw, const real *VSc,
82 const int unrollj = GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE;
83 const int unrollj_half = unrollj/2;
84 int ng_p2, i, j, j0, j1, c, s;
88 /* The size of the x86 SIMD energy group buffer array is:
89 * ng*ng*ng_p2*unrollj_half*simd_width
91 for (i = 0; i < ng; i++)
93 for (j = 0; j < ng; j++)
99 for (j1 = 0; j1 < ng; j1++)
101 for (j0 = 0; j0 < ng; j0++)
103 c = ((i*ng + j1)*ng_p2 + j0)*unrollj_half*unrollj;
104 for (s = 0; s < unrollj_half; s++)
106 Vvdw[i*ng+j0] += VSvdw[c+0];
107 Vvdw[i*ng+j1] += VSvdw[c+1];
108 Vc [i*ng+j0] += VSc [c+0];
109 Vc [i*ng+j1] += VSc [c+1];
119 #include "gromacs/utility/fatalerror.h"
124 {5}(nbnxn_pairlist_set_t gmx_unused *nbl_list,
125 {6}const nbnxn_atomdata_t gmx_unused *nbat,
126 {6}const interaction_const_t gmx_unused *ic,
127 {6}int gmx_unused ewald_excl,
128 {6}rvec gmx_unused *shift_vec,
129 {6}int gmx_unused force_flags,
130 {6}int gmx_unused clearF,
131 {6}real gmx_unused *fshift,
132 {6}real gmx_unused *Vc,
133 {6}real gmx_unused *Vvdw)
137 nbnxn_pairlist_t **nbl;
138 int coulkt, vdwkt = 0;
141 nnbl = nbl_list->nnbl;
144 if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
150 if (ewald_excl == ewaldexclTable)
152 if (ic->rcoulomb == ic->rvdw)
158 coulkt = coulktTAB_TWIN;
163 if (ic->rcoulomb == ic->rvdw)
165 coulkt = coulktEWALD;
169 coulkt = coulktEWALD_TWIN;
174 if (ic->vdwtype == evdwCUT)
176 switch (ic->vdw_modifier)
179 case eintmodPOTSHIFT:
180 switch (nbat->comb_rule)
182 case ljcrGEOM: vdwkt = vdwktLJCUT_COMBGEOM; break;
183 case ljcrLB: vdwkt = vdwktLJCUT_COMBLB; break;
184 case ljcrNONE: vdwkt = vdwktLJCUT_COMBNONE; break;
185 default: gmx_incons("Unknown combination rule");
188 case eintmodFORCESWITCH:
189 vdwkt = vdwktLJFORCESWITCH;
191 case eintmodPOTSWITCH:
192 vdwkt = vdwktLJPOTSWITCH;
195 gmx_incons("Unsupported VdW interaction modifier");
198 else if (ic->vdwtype == evdwPME)
200 if (ic->ljpme_comb_rule == eljpmeLB)
202 gmx_incons("The nbnxn SIMD kernels don't suport LJ-PME with LB");
204 vdwkt = vdwktLJEWALDCOMBGEOM;
208 gmx_incons("Unsupported VdW interaction type");
211 #pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
212 for (nb = 0; nb < nnbl; nb++)
214 nbnxn_atomdata_output_t *out;
217 out = &nbat->out[nb];
219 if (clearF == enbvClearFYes)
221 clear_f(nbat, nb, out->f);
224 if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
230 fshift_p = out->fshift;
232 if (clearF == enbvClearFYes)
234 clear_fshift(fshift_p);
238 if (!(force_flags & GMX_FORCE_ENERGY))
240 /* Don't calculate energies */
241 p_nbk_noener[coulkt][vdwkt](nbl[nb], nbat,
247 else if (out->nV == 1)
249 /* No energy groups */
253 p_nbk_ener[coulkt][vdwkt](nbl[nb], nbat,
263 /* Calculate energy group contributions */
266 for (i = 0; i < out->nVS; i++)
270 for (i = 0; i < out->nVS; i++)
275 p_nbk_energrp[coulkt][vdwkt](nbl[nb], nbat,
283 reduce_group_energies(nbat->nenergrp, nbat->neg_2log,
284 out->VSvdw, out->VSc,
289 if (force_flags & GMX_FORCE_ENERGY)
291 reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
296 gmx_incons("{5} called when such kernels "
297 " are not enabled.");
300 #undef GMX_SIMD_J_UNROLL_SIZE