src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 #include "config.h"
  36
  37 #include <math.h>
  38 #include <assert.h>
  39
  40 #include "typedefs.h"
  41 #include "force.h"
  42 #include "gmx_omp_nthreads.h"
  43
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/pbcutil/ishift.h"
  46 #include "gromacs/utility/smalloc.h"
  47
  48 #include "nbnxn_kernel_ref.h"
  49 #include "../nbnxn_consts.h"
  50 #include "nbnxn_kernel_common.h"
  51
  52 /*! \brief Typedefs for declaring lookup tables of kernel functions.
  53  */
  54
  55 typedef void (*p_nbk_func_noener)(const nbnxn_pairlist_t     *nbl,
  56                                   const nbnxn_atomdata_t     *nbat,
  57                                   const interaction_const_t  *ic,
  58                                   rvec                       *shift_vec,
  59                                   real                       *f,
  60                                   real                       *fshift);
  61
  62 typedef void (*p_nbk_func_ener)(const nbnxn_pairlist_t     *nbl,
  63                                 const nbnxn_atomdata_t     *nbat,
  64                                 const interaction_const_t  *ic,
  65                                 rvec                       *shift_vec,
  66                                 real                       *f,
  67                                 real                       *fshift,
  68                                 real                       *Vvdw,
  69                                 real                       *Vc);
  70
  71 /* Analytical reaction-field kernels */
  72 #define CALC_COUL_RF
  73 #define LJ_CUT
  74 #include "nbnxn_kernel_ref_includes.h"
  75 #undef LJ_CUT
  76 #define LJ_FORCE_SWITCH
  77 #include "nbnxn_kernel_ref_includes.h"
  78 #undef LJ_FORCE_SWITCH
  79 #define LJ_POT_SWITCH
  80 #include "nbnxn_kernel_ref_includes.h"
  81 #undef LJ_POT_SWITCH
  82 #define LJ_EWALD
  83 #define LJ_CUT
  84 #define LJ_EWALD_COMB_GEOM
  85 #include "nbnxn_kernel_ref_includes.h"
  86 #undef LJ_EWALD_COMB_GEOM
  87 #define LJ_EWALD_COMB_LB
  88 #include "nbnxn_kernel_ref_includes.h"
  89 #undef LJ_EWALD_COMB_LB
  90 #undef LJ_CUT
  91 #undef LJ_EWALD
  92 #undef CALC_COUL_RF
  93
  94
  95 /* Tabulated exclusion interaction electrostatics kernels */
  96 #define CALC_COUL_TAB
  97 #define LJ_CUT
  98 #include "nbnxn_kernel_ref_includes.h"
  99 #undef LJ_CUT
 100 #define LJ_FORCE_SWITCH
 101 #include "nbnxn_kernel_ref_includes.h"
 102 #undef LJ_FORCE_SWITCH
 103 #define LJ_POT_SWITCH
 104 #include "nbnxn_kernel_ref_includes.h"
 105 #undef LJ_POT_SWITCH
 106 #define LJ_EWALD
 107 #define LJ_CUT
 108 #define LJ_EWALD_COMB_GEOM
 109 #include "nbnxn_kernel_ref_includes.h"
 110 #undef LJ_EWALD_COMB_GEOM
 111 #define LJ_EWALD_COMB_LB
 112 #include "nbnxn_kernel_ref_includes.h"
 113 #undef LJ_EWALD_COMB_LB
 114 #undef LJ_CUT
 115 #undef LJ_EWALD
 116 /* Twin-range cut-off kernels */
 117 #define VDW_CUTOFF_CHECK
 118 #define LJ_CUT
 119 #include "nbnxn_kernel_ref_includes.h"
 120 #undef LJ_CUT
 121 #define LJ_FORCE_SWITCH
 122 #include "nbnxn_kernel_ref_includes.h"
 123 #undef LJ_FORCE_SWITCH
 124 #define LJ_POT_SWITCH
 125 #include "nbnxn_kernel_ref_includes.h"
 126 #undef LJ_POT_SWITCH
 127 #define LJ_EWALD
 128 #define LJ_CUT
 129 #define LJ_EWALD_COMB_GEOM
 130 #include "nbnxn_kernel_ref_includes.h"
 131 #undef LJ_EWALD_COMB_GEOM
 132 #define LJ_EWALD_COMB_LB
 133 #include "nbnxn_kernel_ref_includes.h"
 134 #undef LJ_EWALD_COMB_LB
 135 #undef LJ_CUT
 136 #undef LJ_EWALD
 137 #undef VDW_CUTOFF_CHECK
 138 #undef CALC_COUL_TAB
 139
 140
 141 enum {
 142     coultRF, coultTAB, coultTAB_TWIN, coultNR
 143 };
 144
 145 enum {
 146     vdwtCUT, vdwtFSWITCH, vdwtPSWITCH, vdwtEWALDGEOM, vdwtEWALDLB, vdwtNR
 147 };
 148
 149 p_nbk_func_noener p_nbk_c_noener[coultNR][vdwtNR] =
 150 {
 151     { nbnxn_kernel_ElecRF_VdwLJ_F_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_F_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_F_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref           },
 152     { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref        },
 153     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref }
 154 };
 155
 156 p_nbk_func_ener p_nbk_c_ener[coultNR][vdwtNR] =
 157 {
 158     { nbnxn_kernel_ElecRF_VdwLJ_VF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref            },
 159     { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref         },
 160     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref  }
 161 };
 162
 163 p_nbk_func_ener p_nbk_c_energrp[coultNR][vdwtNR] =
 164 {
 165     { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref           },
 166     { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref        },
 167     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref }
 168 };
 169
 170 void
 171 nbnxn_kernel_ref(const nbnxn_pairlist_set_t *nbl_list,
 172                  const nbnxn_atomdata_t     *nbat,
 173                  const interaction_const_t  *ic,
 174                  rvec                       *shift_vec,
 175                  int                         force_flags,
 176                  int                         clearF,
 177                  real                       *fshift,
 178                  real                       *Vc,
 179                  real                       *Vvdw)
 180 {
 181     int                nnbl;
 182     nbnxn_pairlist_t **nbl;
 183     int                coult;
 184     int                vdwt;
 185     int                nb;
 186
 187     nnbl = nbl_list->nnbl;
 188     nbl  = nbl_list->nbl;
 189
 190     if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
 191     {
 192         coult = coultRF;
 193     }
 194     else
 195     {
 196         if (ic->rcoulomb == ic->rvdw)
 197         {
 198             coult = coultTAB;
 199         }
 200         else
 201         {
 202             coult = coultTAB_TWIN;
 203         }
 204     }
 205
 206     if (ic->vdwtype == evdwCUT)
 207     {
 208         switch (ic->vdw_modifier)
 209         {
 210             case eintmodPOTSHIFT:
 211             case eintmodNONE:
 212                 vdwt = vdwtCUT;
 213                 break;
 214             case eintmodFORCESWITCH:
 215                 vdwt = vdwtFSWITCH;
 216                 break;
 217             case eintmodPOTSWITCH:
 218                 vdwt = vdwtPSWITCH;
 219                 break;
 220             default:
 221                 gmx_incons("Unsupported VdW modifier");
 222                 break;
 223         }
 224     }
 225     else if (ic->vdwtype == evdwPME)
 226     {
 227         if (ic->ljpme_comb_rule == ljcrGEOM)
 228         {
 229             assert(nbat->comb_rule == ljcrGEOM);
 230             vdwt = vdwtEWALDGEOM;
 231         }
 232         else
 233         {
 234             assert(nbat->comb_rule == ljcrLB);
 235             vdwt = vdwtEWALDLB;
 236         }
 237     }
 238     else
 239     {
 240         gmx_incons("Unsupported vdwtype in nbnxn reference kernel");
 241     }
 242
 243 #pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
 244     for (nb = 0; nb < nnbl; nb++)
 245     {
 246         nbnxn_atomdata_output_t *out;
 247         real                    *fshift_p;
 248
 249         out = &nbat->out[nb];
 250
 251         if (clearF == enbvClearFYes)
 252         {
 253             clear_f(nbat, nb, out->f);
 254         }
 255
 256         if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
 257         {
 258             fshift_p = fshift;
 259         }
 260         else
 261         {
 262             fshift_p = out->fshift;
 263
 264             if (clearF == enbvClearFYes)
 265             {
 266                 clear_fshift(fshift_p);
 267             }
 268         }
 269
 270         if (!(force_flags & GMX_FORCE_ENERGY))
 271         {
 272             /* Don't calculate energies */
 273             p_nbk_c_noener[coult][vdwt](nbl[nb], nbat,
 274                                         ic,
 275                                         shift_vec,
 276                                         out->f,
 277                                         fshift_p);
 278         }
 279         else if (out->nV == 1)
 280         {
 281             /* No energy groups */
 282             out->Vvdw[0] = 0;
 283             out->Vc[0]   = 0;
 284
 285             p_nbk_c_ener[coult][vdwt](nbl[nb], nbat,
 286                                       ic,
 287                                       shift_vec,
 288                                       out->f,
 289                                       fshift_p,
 290                                       out->Vvdw,
 291                                       out->Vc);
 292         }
 293         else
 294         {
 295             /* Calculate energy group contributions */
 296             int i;
 297
 298             for (i = 0; i < out->nV; i++)
 299             {
 300                 out->Vvdw[i] = 0;
 301             }
 302             for (i = 0; i < out->nV; i++)
 303             {
 304                 out->Vc[i] = 0;
 305             }
 306
 307             p_nbk_c_energrp[coult][vdwt](nbl[nb], nbat,
 308                                          ic,
 309                                          shift_vec,
 310                                          out->f,
 311                                          fshift_p,
 312                                          out->Vvdw,
 313                                          out->Vc);
 314         }
 315     }
 316
 317     if (force_flags & GMX_FORCE_ENERGY)
 318     {
 319         reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
 320     }
 321 }