src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the Verlet kernel generator for
  37  * kernel type 2xnn.
  38  */
  39
  40 #include "gmxpre.h"
  41
  42 #include "config.h"
  43
  44 #include "gromacs/math/vectypes.h"
  45 #include "gromacs/mdlib/nb_verlet.h"
  46 #include "gromacs/mdlib/nbnxn_simd.h"
  47 #include "gromacs/mdtypes/interaction_const.h"
  48 #include "gromacs/mdtypes/md_enums.h"
  49
  50 #ifdef GMX_NBNXN_SIMD_2XNN
  51
  52 /* Include the full-width SIMD macros */
  53 #include "gromacs/simd/vector_operations.h"
  54
  55 #if !(GMX_SIMD_REAL_WIDTH == 8 || GMX_SIMD_REAL_WIDTH == 16)
  56 #error "unsupported SIMD width"
  57 #endif
  58
  59 #define GMX_SIMD_J_UNROLL_SIZE 2
  60 #include "nbnxn_kernel_simd_2xnn.h"
  61
  62 #include "gromacs/mdlib/force_flags.h"
  63 #include "gromacs/mdlib/gmx_omp_nthreads.h"
  64 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h"
  65 #include "gromacs/simd/simd.h"
  66 #include "gromacs/utility/fatalerror.h"
  67 #include "gromacs/utility/real.h"
  68
  69 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
  70  */
  71 enum {
  72     coulktRF, coulktTAB, coulktTAB_TWIN, coulktEWALD, coulktEWALD_TWIN, coulktNR
  73 };
  74
  75 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
  76  */
  77 enum {
  78     vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH, vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktNR
  79 };
  80
  81 /* Declare and define the kernel function pointer lookup tables.
  82  * The minor index of the array goes over both the LJ combination rules,
  83  * which is only supported by plain cut-off, and the LJ switch/PME functions.
  84  */
  85 static p_nbk_func_noener p_nbk_noener[coulktNR][vdwktNR] =
  86 {
  87     {
  88         nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn,
  89         nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn,
  90         nbnxn_kernel_ElecRF_VdwLJ_F_2xnn,
  91         nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn,
  92         nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn,
  93         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn,
  94     },
  95     {
  96         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn,
  97         nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn,
  98         nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn,
  99         nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn,
 100         nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn,
 101         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xnn,
 102     },
 103     {
 104         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn,
 105         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn,
 106         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn,
 107         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xnn,
 108         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn,
 109         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xnn,
 110     },
 111     {
 112         nbnxn_kernel_ElecEw_VdwLJCombGeom_F_2xnn,
 113         nbnxn_kernel_ElecEw_VdwLJCombLB_F_2xnn,
 114         nbnxn_kernel_ElecEw_VdwLJ_F_2xnn,
 115         nbnxn_kernel_ElecEw_VdwLJFSw_F_2xnn,
 116         nbnxn_kernel_ElecEw_VdwLJPSw_F_2xnn,
 117         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_2xnn,
 118     },
 119     {
 120         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn,
 121         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn,
 122         nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn,
 123         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn,
 124         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn,
 125         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn,
 126     },
 127 };
 128
 129 static p_nbk_func_ener p_nbk_ener[coulktNR][vdwktNR] =
 130 {
 131     {
 132         nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn,
 133         nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn,
 134         nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn,
 135         nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn,
 136         nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn,
 137         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn,
 138     },
 139     {
 140         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn,
 141         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn,
 142         nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn,
 143         nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn,
 144         nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn,
 145         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xnn,
 146     },
 147     {
 148         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xnn,
 149         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xnn,
 150         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn,
 151         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn,
 152         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn,
 153         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xnn,
 154     },
 155     {
 156         nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_2xnn,
 157         nbnxn_kernel_ElecEw_VdwLJCombLB_VF_2xnn,
 158         nbnxn_kernel_ElecEw_VdwLJ_VF_2xnn,
 159         nbnxn_kernel_ElecEw_VdwLJFSw_VF_2xnn,
 160         nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn,
 161         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_2xnn,
 162     },
 163     {
 164         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn,
 165         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn,
 166         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn,
 167         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn,
 168         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn,
 169         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn,
 170     },
 171 };
 172
 173 static p_nbk_func_ener p_nbk_energrp[coulktNR][vdwktNR] =
 174 {
 175     {
 176         nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn,
 177         nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn,
 178         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn,
 179         nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn,
 180         nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn,
 181         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn,
 182     },
 183     {
 184         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn,
 185         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn,
 186         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn,
 187         nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn,
 188         nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn,
 189         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xnn,
 190     },
 191     {
 192         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn,
 193         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn,
 194         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn,
 195         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn,
 196         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn,
 197         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xnn,
 198     },
 199     {
 200         nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xnn,
 201         nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn,
 202         nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn,
 203         nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_2xnn,
 204         nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn,
 205         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xnn,
 206     },
 207     {
 208         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn,
 209         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn,
 210         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn,
 211         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn,
 212         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn,
 213         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn,
 214     },
 215 };
 216
 217
 218 static void
 219 reduce_group_energies(int ng, int ng_2log,
 220                       const real *VSvdw, const real *VSc,
 221                       real *Vvdw, real *Vc)
 222 {
 223     const int unrollj      = GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE;
 224     const int unrollj_half = unrollj/2;
 225     int       ng_p2, i, j, j0, j1, c, s;
 226
 227     ng_p2 = (1<<ng_2log);
 228
 229     /* The size of the x86 SIMD energy group buffer array is:
 230      * ng*ng*ng_p2*unrollj_half*simd_width
 231      */
 232     for (i = 0; i < ng; i++)
 233     {
 234         for (j = 0; j < ng; j++)
 235         {
 236             Vvdw[i*ng+j] = 0;
 237             Vc[i*ng+j]   = 0;
 238         }
 239
 240         for (j1 = 0; j1 < ng; j1++)
 241         {
 242             for (j0 = 0; j0 < ng; j0++)
 243             {
 244                 c = ((i*ng + j1)*ng_p2 + j0)*unrollj_half*unrollj;
 245                 for (s = 0; s < unrollj_half; s++)
 246                 {
 247                     Vvdw[i*ng+j0] += VSvdw[c+0];
 248                     Vvdw[i*ng+j1] += VSvdw[c+1];
 249                     Vc  [i*ng+j0] += VSc  [c+0];
 250                     Vc  [i*ng+j1] += VSc  [c+1];
 251                     c             += unrollj + 2;
 252                 }
 253             }
 254         }
 255     }
 256 }
 257
 258 #else /* GMX_NBNXN_SIMD_2XNN */
 259
 260 #include "gromacs/utility/fatalerror.h"
 261
 262 #endif /* GMX_NBNXN_SIMD_2XNN */
 263
 264 void
 265 nbnxn_kernel_simd_2xnn(nbnxn_pairlist_set_t      gmx_unused *nbl_list,
 266                        const nbnxn_atomdata_t    gmx_unused *nbat,
 267                        const interaction_const_t gmx_unused *ic,
 268                        int                       gmx_unused  ewald_excl,
 269                        rvec                      gmx_unused *shift_vec,
 270                        int                       gmx_unused  force_flags,
 271                        int                       gmx_unused  clearF,
 272                        real                      gmx_unused *fshift,
 273                        real                      gmx_unused *Vc,
 274                        real                      gmx_unused *Vvdw)
 275 #ifdef GMX_NBNXN_SIMD_2XNN
 276 {
 277     int                nnbl;
 278     nbnxn_pairlist_t **nbl;
 279     int                coulkt, vdwkt = 0;
 280     int                nb, nthreads;
 281
 282     nnbl = nbl_list->nnbl;
 283     nbl  = nbl_list->nbl;
 284
 285     if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
 286     {
 287         coulkt = coulktRF;
 288     }
 289     else
 290     {
 291         if (ewald_excl == ewaldexclTable)
 292         {
 293             if (ic->rcoulomb == ic->rvdw)
 294             {
 295                 coulkt = coulktTAB;
 296             }
 297             else
 298             {
 299                 coulkt = coulktTAB_TWIN;
 300             }
 301         }
 302         else
 303         {
 304             if (ic->rcoulomb == ic->rvdw)
 305             {
 306                 coulkt = coulktEWALD;
 307             }
 308             else
 309             {
 310                 coulkt = coulktEWALD_TWIN;
 311             }
 312         }
 313     }
 314
 315     if (ic->vdwtype == evdwCUT)
 316     {
 317         switch (ic->vdw_modifier)
 318         {
 319             case eintmodNONE:
 320             case eintmodPOTSHIFT:
 321                 switch (nbat->comb_rule)
 322                 {
 323                     case ljcrGEOM: vdwkt = vdwktLJCUT_COMBGEOM; break;
 324                     case ljcrLB:   vdwkt = vdwktLJCUT_COMBLB;   break;
 325                     case ljcrNONE: vdwkt = vdwktLJCUT_COMBNONE; break;
 326                     default:       gmx_incons("Unknown combination rule");
 327                 }
 328                 break;
 329             case eintmodFORCESWITCH:
 330                 vdwkt = vdwktLJFORCESWITCH;
 331                 break;
 332             case eintmodPOTSWITCH:
 333                 vdwkt = vdwktLJPOTSWITCH;
 334                 break;
 335             default:
 336                 gmx_incons("Unsupported VdW interaction modifier");
 337         }
 338     }
 339     else if (ic->vdwtype == evdwPME)
 340     {
 341         if (ic->ljpme_comb_rule == eljpmeLB)
 342         {
 343             gmx_incons("The nbnxn SIMD kernels don't suport LJ-PME with LB");
 344         }
 345         vdwkt = vdwktLJEWALDCOMBGEOM;
 346     }
 347     else
 348     {
 349         gmx_incons("Unsupported VdW interaction type");
 350     }
 351     // cppcheck-suppress unreadVariable
 352     nthreads = gmx_omp_nthreads_get(emntNonbonded);
 353 #pragma omp parallel for schedule(static) num_threads(nthreads)
 354     for (nb = 0; nb < nnbl; nb++)
 355     {
 356         // Presently, the kernels do not call C++ code that can throw, so
 357         // no need for a try/catch pair in this OpenMP region.
 358         nbnxn_atomdata_output_t *out;
 359         real                    *fshift_p;
 360
 361         out = &nbat->out[nb];
 362
 363         if (clearF == enbvClearFYes)
 364         {
 365             clear_f(nbat, nb, out->f);
 366         }
 367
 368         if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
 369         {
 370             fshift_p = fshift;
 371         }
 372         else
 373         {
 374             fshift_p = out->fshift;
 375
 376             if (clearF == enbvClearFYes)
 377             {
 378                 clear_fshift(fshift_p);
 379             }
 380         }
 381
 382         if (!(force_flags & GMX_FORCE_ENERGY))
 383         {
 384             /* Don't calculate energies */
 385             p_nbk_noener[coulkt][vdwkt](nbl[nb], nbat,
 386                                         ic,
 387                                         shift_vec,
 388                                         out->f,
 389                                         fshift_p);
 390         }
 391         else if (out->nV == 1)
 392         {
 393             /* No energy groups */
 394             out->Vvdw[0] = 0;
 395             out->Vc[0]   = 0;
 396
 397             p_nbk_ener[coulkt][vdwkt](nbl[nb], nbat,
 398                                       ic,
 399                                       shift_vec,
 400                                       out->f,
 401                                       fshift_p,
 402                                       out->Vvdw,
 403                                       out->Vc);
 404         }
 405         else
 406         {
 407             /* Calculate energy group contributions */
 408             int i;
 409
 410             for (i = 0; i < out->nVS; i++)
 411             {
 412                 out->VSvdw[i] = 0;
 413             }
 414             for (i = 0; i < out->nVS; i++)
 415             {
 416                 out->VSc[i] = 0;
 417             }
 418
 419             p_nbk_energrp[coulkt][vdwkt](nbl[nb], nbat,
 420                                          ic,
 421                                          shift_vec,
 422                                          out->f,
 423                                          fshift_p,
 424                                          out->VSvdw,
 425                                          out->VSc);
 426
 427             reduce_group_energies(nbat->nenergrp, nbat->neg_2log,
 428                                   out->VSvdw, out->VSc,
 429                                   out->Vvdw, out->Vc);
 430         }
 431     }
 432
 433     if (force_flags & GMX_FORCE_ENERGY)
 434     {
 435         reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
 436     }
 437 }
 438 #else
 439 {
 440     gmx_incons("nbnxn_kernel_simd_2xnn called when such kernels "
 441                " are not enabled.");
 442 }
 443 #endif
 444 #undef GMX_SIMD_J_UNROLL_SIZE