src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel_adress_template_c.pre

   1 /* #if 0 */
   2 /*
   3  * This file is part of the GROMACS molecular simulation package.
   4  *
   5  * Copyright (c) 2012,2014, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
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  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
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  21  * License along with GROMACS; if not, see
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  35  */
  36 #error This file must be processed with the Gromacs pre-preprocessor
  37 /* #endif */
  38 /* #if INCLUDE_HEADER */
  39 #include "gmxpre.h"
  40
  41 #include "config.h"
  42
  43 #include <math.h>
  44
  45 #include "../nb_kernel.h"
  46 #include "gromacs/legacyheaders/types/simple.h"
  47 #include "gromacs/math/vec.h"
  48 #include "gromacs/legacyheaders/nrnb.h"
  49 /* #endif */
  50
  51 #define ALMOST_ZERO 1e-30
  52 #define ALMOST_ONE 1-(1e-30)
  53
  54 /* ## List of variables set by the generating script:                                    */
  55 /* ##                                                                                    */
  56 /* ## Setttings that apply to the entire kernel:                                         */
  57 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  58 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  59 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  60 /* ## KERNEL_RESOLUTION:     String, choice for resoultion                               */
  61 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  62 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  63 /* ##                                                                                    */
  64 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  65 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  66 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  67 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  68 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  69 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  70 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  71 /* ##                                                                                    */
  72 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  73 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  74 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  75 /* ##                        do not have interactions with particles without vdw, and    */
  76 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  77 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  78 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  79 /* ##                        defining properties/flags of this interaction. Examples     */
  80 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  81 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  82 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  83 /* ##                        decide if the force/potential should be modified. This way  */
  84 /* ##                        we only calculate values absolutely needed for each case.   */
  85
  86 /* ## Calculate the size and offset for (merged/interleaved) table data */
  87
  88 /* #if ('CubicSplineTable' in [KERNEL_ELEC,KERNEL_VDW]) or KERNEL_VF=='PotentialAndForce' */
  89 /*     #define TABLE_POINT_SIZE 4 */
  90 /* #else */
  91 /*     #define TABLE_POINT_SIZE 2 */
  92 /* #endif */
  93
  94 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
  95 /*     #define TABLE_NINTERACTIONS 3 */
  96 /*     #define TABLE_VDW_OFFSET TABLE_POINT_SIZE */
  97 /* #elif 'Table' in KERNEL_ELEC */
  98 /*     #define TABLE_NINTERACTIONS 1 */
  99 /* #elif 'Table' in KERNEL_VDW */
 100 /*     #define TABLE_NINTERACTIONS 2 */
 101 /*     #define TABLE_VDW_OFFSET 0 */
 102 /* #else */
 103 /*     #define TABLE_NINTERACTIONS 0 */
 104 /* #endif */
 105
 106 /* #if 'Buckingham' in KERNEL_VDW */
 107 /*   #define NVDWPARAM 3 */
 108 /* #else */
 109 /*   #define NVDWPARAM 2 */
 110 /* #endif */
 111
 112 /*
 113  * Gromacs nonbonded kernel:   {KERNEL_NAME}
 114  * Electrostatics interaction: {KERNEL_ELEC}
 115  * VdW interaction:            {KERNEL_VDW}
 116  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
 117  * Calculate force/pot:        {KERNEL_VF}
 118  */
 119 void
 120 {KERNEL_NAME}
 121                     (t_nblist * gmx_restrict                nlist,
 122                      rvec * gmx_restrict                    xx,
 123                      rvec * gmx_restrict                    ff,
 124                      t_forcerec * gmx_restrict              fr,
 125                      t_mdatoms * gmx_restrict               mdatoms,
 126                      nb_kernel_data_t * gmx_restrict        kernel_data,
 127                      t_nrnb * gmx_restrict                  nrnb)
 128 {
 129     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 130     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 131     int              i_shift_offset,i_coord_offset,j_coord_offset;
 132     int              j_index_start,j_index_end;
 133     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 134     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 135     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 136     real             *shiftvec,*fshift,*x,*f;
 137     /* #for I in PARTICLES_I */
 138     int              vdwioffset{I};
 139     real             ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 140     /* #endfor */
 141     /* #for J in PARTICLES_J */
 142     int              vdwjidx{J};
 143     real             jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 144     /* #endfor */
 145     /* #for I,J in PAIRS_IJ */
 146     real             dx{I}{J},dy{I}{J},dz{I}{J},rsq{I}{J},rinv{I}{J},rinvsq{I}{J},r{I}{J},qq{I}{J},c6_{I}{J},c12_{I}{J},cexp1_{I}{J},cexp2_{I}{J};
 147     /* #endfor */
 148     /* #if KERNEL_ELEC != 'None' */
 149     real             velec,felec,velecsum,facel,crf,krf,krf2;
 150     real             *charge;
 151     /* #endif */
 152     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 153     int              gbitab;
 154     real             vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 155     real             *invsqrta,*dvda,*gbtab;
 156     /* #endif */
 157     /* #if KERNEL_VDW != 'None' */
 158     int              nvdwtype;
 159     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 160     int              *vdwtype;
 161     real             *vdwparam;
 162     /* #endif */
 163     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 164     int              vfitab;
 165     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 166     real             *vftab;
 167     /* #endif */
 168     /* #if 'Ewald' in KERNEL_ELEC */
 169     int              ewitab;
 170     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 171     real             *ewtab;
 172     /* #endif */
 173     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 174     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 175     /* #endif */
 176
 177     real *     wf;
 178     real       weight_cg1;
 179     real       weight_cg2;
 180     real       weight_product;
 181     real       hybscal; /* the multiplicator to the force for hybrid interactions*/
 182     gmx_bool   bHybrid; /*Are we in the hybrid zone ?*/
 183     real       force_cap;
 184
 185     wf               = mdatoms->wf;
 186
 187     force_cap        = fr->adress_ex_forcecap;
 188
 189     x                = xx[0];
 190     f                = ff[0];
 191
 192     nri              = nlist->nri;
 193     iinr             = nlist->iinr;
 194     jindex           = nlist->jindex;
 195     jjnr             = nlist->jjnr;
 196     shiftidx         = nlist->shift;
 197     gid              = nlist->gid;
 198     shiftvec         = fr->shift_vec[0];
 199     fshift           = fr->fshift[0];
 200     /* #if KERNEL_ELEC != 'None' */
 201     facel            = fr->epsfac;
 202     charge           = mdatoms->chargeA;
 203     /*     #if 'ReactionField' in KERNEL_ELEC */
 204     krf              = fr->ic->k_rf;
 205     krf2             = krf*2.0;
 206     crf              = fr->ic->c_rf;
 207     /*     #endif */
 208     /* #endif */
 209     /* #if KERNEL_VDW != 'None' */
 210     nvdwtype         = fr->ntype;
 211     vdwparam         = fr->nbfp;
 212     vdwtype          = mdatoms->typeA;
 213     /* #endif */
 214
 215     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 216     vftab            = kernel_data->table_elec_vdw->data;
 217     vftabscale       = kernel_data->table_elec_vdw->scale;
 218     /* #elif 'Table' in KERNEL_ELEC */
 219     vftab            = kernel_data->table_elec->data;
 220     vftabscale       = kernel_data->table_elec->scale;
 221     /* #elif 'Table' in KERNEL_VDW */
 222     vftab            = kernel_data->table_vdw->data;
 223     vftabscale       = kernel_data->table_vdw->scale;
 224     /* #endif */
 225
 226     /* #if 'Ewald' in KERNEL_ELEC */
 227     sh_ewald         = fr->ic->sh_ewald;
 228     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 229     ewtab            = fr->ic->tabq_coul_F;
 230     ewtabscale       = fr->ic->tabq_scale;
 231     ewtabhalfspace   = 0.5/ewtabscale;
 232     /*     #else */
 233     ewtab            = fr->ic->tabq_coul_FDV0;
 234     ewtabscale       = fr->ic->tabq_scale;
 235     ewtabhalfspace   = 0.5/ewtabscale;
 236      /*     #endif */
 237     /* #endif */
 238
 239     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 240     invsqrta         = fr->invsqrta;
 241     dvda             = fr->dvda;
 242     gbtabscale       = fr->gbtab.scale;
 243     gbtab            = fr->gbtab.data;
 244     gbinvepsdiff     = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
 245     /* #endif */
 246
 247     /* #if 'Water' in GEOMETRY_I */
 248     /* Setup water-specific parameters */
 249     inr              = nlist->iinr[0];
 250     /*     #for I in PARTICLES_ELEC_I */
 251     iq{I}              = facel*charge[inr+{I}];
 252     /*     #endfor */
 253     /*     #for I in PARTICLES_VDW_I */
 254     vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 255     /*     #endfor */
 256     /* #endif */
 257
 258     /* #if 'Water' in GEOMETRY_J */
 259     /*     #for J in PARTICLES_ELEC_J */
 260     jq{J}              = charge[inr+{J}];
 261     /*     #endfor */
 262     /*     #for J in PARTICLES_VDW_J */
 263     vdwjidx{J}         = {NVDWPARAM}*vdwtype[inr+{J}];
 264     /*     #endfor */
 265     /*     #for I,J in PAIRS_IJ */
 266     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 267     qq{I}{J}             = iq{I}*jq{J};
 268     /*         #endif */
 269     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 270     /*             #if 'Buckingham' in KERNEL_VDW */
 271     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 272     cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 273     cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 274     /*             #else */
 275     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 276     c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 277     /*             #endif */
 278     /*         #endif */
 279     /*     #endfor */
 280     /* #endif */
 281
 282     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 283     /*     #if KERNEL_ELEC!='None' */
 284     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 285     rcutoff          = fr->rcoulomb;
 286     /*     #else */
 287     rcutoff          = fr->rvdw;
 288     /*     #endif */
 289     rcutoff2         = rcutoff*rcutoff;
 290     /* #endif */
 291
 292     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 293     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 294     rvdw             = fr->rvdw;
 295     /* #endif */
 296
 297     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 298     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 299     rswitch          = fr->rcoulomb_switch;
 300     /*     #else */
 301     rswitch          = fr->rvdw_switch;
 302     /*     #endif */
 303     /* Setup switch parameters */
 304     d                = rcutoff-rswitch;
 305     swV3             = -10.0/(d*d*d);
 306     swV4             =  15.0/(d*d*d*d);
 307     swV5             =  -6.0/(d*d*d*d*d);
 308     /*     #if 'Force' in KERNEL_VF */
 309     swF2             = -30.0/(d*d*d);
 310     swF3             =  60.0/(d*d*d*d);
 311     swF4             = -30.0/(d*d*d*d*d);
 312     /*     #endif */
 313     /* #endif */
 314
 315     /* ## Keep track of the floating point operations we issue for reporting! */
 316     /* #define OUTERFLOPS 0 */
 317     /* #define INNERFLOPS 0 */
 318     outeriter        = 0;
 319     inneriter        = 0;
 320
 321     /* Start outer loop over neighborlists */
 322     for(iidx=0; iidx<nri; iidx++)
 323     {
 324         /* Load shift vector for this list */
 325         i_shift_offset   = DIM*shiftidx[iidx];
 326         shX              = shiftvec[i_shift_offset+XX];
 327         shY              = shiftvec[i_shift_offset+YY];
 328         shZ              = shiftvec[i_shift_offset+ZZ];
 329
 330         /* Load limits for loop over neighbors */
 331         j_index_start    = jindex[iidx];
 332         j_index_end      = jindex[iidx+1];
 333
 334         /* Get outer coordinate index */
 335         inr              = iinr[iidx];
 336         i_coord_offset   = DIM*inr;
 337
 338         /* Load i particle coords and add shift vector */
 339         /* ## Loop over i particles, but only include ones that we use - skip e.g. vdw-only sites for elec-only kernel */
 340         /*     #for I in PARTICLES_I */
 341         ix{I}              = shX + x[i_coord_offset+DIM*{I}+XX];
 342         iy{I}              = shY + x[i_coord_offset+DIM*{I}+YY];
 343         iz{I}              = shZ + x[i_coord_offset+DIM*{I}+ZZ];
 344         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 345         /* #endfor */
 346
 347         /* #if 'Force' in KERNEL_VF */
 348         /*     #for I in PARTICLES_I */
 349         fix{I}             = 0.0;
 350         fiy{I}             = 0.0;
 351         fiz{I}             = 0.0;
 352         /*     #endfor */
 353         /* #endif */
 354
 355         weight_cg1       = wf[inr];
 356
 357         /* ## For water we already preloaded parameters at the start of the kernel */
 358         /* #if not 'Water' in GEOMETRY_I */
 359         /* Load parameters for i particles */
 360         /*     #for I in PARTICLES_ELEC_I */
 361         iq{I}              = facel*charge[inr+{I}];
 362         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 363         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 364         isai{I}            = invsqrta[inr+{I}];
 365         /*         #endif */
 366         /*     #endfor */
 367         /*     #for I in PARTICLES_VDW_I */
 368         vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 369         /*     #endfor */
 370         /* #endif */
 371
 372         /* #if 'Potential' in KERNEL_VF */
 373         /* Reset potential sums */
 374         /*     #if KERNEL_ELEC != 'None' */
 375         velecsum         = 0.0;
 376         /*     #endif */
 377         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 378         vgbsum           = 0.0;
 379         /*     #endif */
 380         /*     #if KERNEL_VDW != 'None' */
 381         vvdwsum          = 0.0;
 382         /*     #endif */
 383         /* #endif */
 384         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 385         dvdasum          = 0.0;
 386         /*     #endif */
 387
 388         /* Start inner kernel loop */
 389         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 390         {
 391             /* Get j neighbor index, and coordinate index */
 392             jnr              = jjnr[jidx];
 393             weight_cg2       = wf[jnr];
 394             weight_product   = weight_cg1*weight_cg2;
 395             if (weight_product < ALMOST_ZERO) {
 396                    /* #if KERNEL_RESOLUTION=='CG' */
 397                    hybscal = 1.0;
 398                    /* #else */
 399                    continue;
 400                    /* #endif */
 401             }
 402             else if (weight_product >= ALMOST_ONE)
 403             {
 404                    /* #if KERNEL_RESOLUTION=='CG' */
 405                    continue;
 406                    /* #else */
 407                    hybscal = 1.0;
 408                    /* #endif */
 409             }
 410             else
 411             {
 412                /* #if KERNEL_RESOLUTION=='CG' */
 413                hybscal = 1.0 - weight_product;
 414                /* #else */
 415                hybscal = weight_product;
 416                /* #endif */
 417             }
 418             j_coord_offset   = DIM*jnr;
 419
 420             /* load j atom coordinates */
 421             /* #for J in PARTICLES_J */
 422             jx{J}              = x[j_coord_offset+DIM*{J}+XX];
 423             jy{J}              = x[j_coord_offset+DIM*{J}+YY];
 424             jz{J}              = x[j_coord_offset+DIM*{J}+ZZ];
 425             /* #endfor */
 426
 427             /* Calculate displacement vector */
 428             /* #for I,J in PAIRS_IJ */
 429             dx{I}{J}             = ix{I} - jx{J};
 430             dy{I}{J}             = iy{I} - jy{J};
 431             dz{I}{J}             = iz{I} - jz{J};
 432             /*     #define INNERFLOPS INNERFLOPS+3 */
 433             /* #endfor */
 434
 435             /* Calculate squared distance and things based on it */
 436             /* #for I,J in PAIRS_IJ */
 437             rsq{I}{J}            = dx{I}{J}*dx{I}{J}+dy{I}{J}*dy{I}{J}+dz{I}{J}*dz{I}{J};
 438             /*     #define INNERFLOPS INNERFLOPS+5 */
 439             /* #endfor */
 440
 441             /* #for I,J in PAIRS_IJ */
 442             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 443             rinv{I}{J}           = gmx_invsqrt(rsq{I}{J});
 444             /*         #define INNERFLOPS INNERFLOPS+5 */
 445             /*     #endif */
 446             /* #endfor */
 447
 448             /* #for I,J in PAIRS_IJ */
 449             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 450             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 451             rinvsq{I}{J}         = 1.0/rsq{I}{J};
 452             /*             #define INNERFLOPS INNERFLOPS+4 */
 453             /*         #else */
 454             rinvsq{I}{J}         = rinv{I}{J}*rinv{I}{J};
 455             /*             #define INNERFLOPS INNERFLOPS+1 */
 456             /*         #endif */
 457             /*     #endif */
 458             /* #endfor */
 459
 460             /* #if not 'Water' in GEOMETRY_J */
 461             /* Load parameters for j particles */
 462             /*     #for J in PARTICLES_ELEC_J */
 463             jq{J}              = charge[jnr+{J}];
 464             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 465             isaj{J}           = invsqrta[jnr+{J}];
 466             /*         #endif */
 467             /*     #endfor */
 468             /*     #for J in PARTICLES_VDW_J */
 469             vdwjidx{J}         = {NVDWPARAM}*vdwtype[jnr+{J}];
 470             /*     #endfor */
 471             /* #endif */
 472
 473             /* #for I,J in PAIRS_IJ */
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 480             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 481             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 482             if (rsq{I}{J}<rcutoff2)
 483             {
 484                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 485             }
 486             /*         #endif */
 487             /*     #endif */
 488
 489             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 490             r{I}{J}              = rsq{I}{J}*rinv{I}{J};
 491             /*         #define INNERFLOPS INNERFLOPS+1 */
 492             /*     #endif */
 493
 494             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 495             /*     #if not 'Water' in GEOMETRY_J */
 496             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 497             qq{I}{J}             = iq{I}*jq{J};
 498             /*             #define INNERFLOPS INNERFLOPS+1 */
 499             /*         #endif */
 500             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 501             /*             #if KERNEL_VDW=='Buckingham' */
 502             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 503             cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 504             cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 505             /*             #else */
 506             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 507             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 508             /*             #endif */
 509             /*         #endif */
 510             /*     #endif */
 511
 512             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 513             /* Calculate table index by multiplying r with table scale and truncate to integer */
 514             rt               = r{I}{J}*vftabscale;
 515             vfitab           = rt;
 516             vfeps            = rt-vfitab;
 517             vfitab           = {TABLE_NINTERACTIONS}*{TABLE_POINT_SIZE}*vfitab;
 518             /*         #define INNERFLOPS INNERFLOPS+2 */
 519             /*     #endif */
 520
 521             /*     ## ELECTROSTATIC INTERACTIONS */
 522             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 523
 524             /*         #if KERNEL_ELEC=='Coulomb' */
 525
 526             /* COULOMB ELECTROSTATICS */
 527             velec            = qq{I}{J}*rinv{I}{J};
 528             /*             #define INNERFLOPS INNERFLOPS+1 */
 529             /*             #if 'Force' in KERNEL_VF */
 530             felec            = velec*rinvsq{I}{J};
 531             /*                 #define INNERFLOPS INNERFLOPS+2 */
 532             /*             #endif */
 533
 534             /*         #elif KERNEL_ELEC=='ReactionField' */
 535
 536             /* REACTION-FIELD ELECTROSTATICS */
 537             /*             #if 'Potential' in KERNEL_VF */
 538             velec            = qq{I}{J}*(rinv{I}{J}+krf*rsq{I}{J}-crf);
 539             /*                 #define INNERFLOPS INNERFLOPS+4 */
 540             /*             #endif */
 541             /*             #if 'Force' in KERNEL_VF */
 542             felec            = qq{I}{J}*(rinv{I}{J}*rinvsq{I}{J}-krf2);
 543             /*                 #define INNERFLOPS INNERFLOPS+3 */
 544             /*             #endif */
 545
 546             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 547
 548             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 549             isaprod          = isai{I}*isaj{J};
 550             gbqqfactor       = isaprod*(-qq{I}{J})*gbinvepsdiff;
 551             gbscale          = isaprod*gbtabscale;
 552             dvdaj            = dvda[jnr+{J}];
 553             /*             #define INNERFLOPS INNERFLOPS+5 */
 554
 555             /* Calculate generalized born table index - this is a separate table from the normal one,
 556              * but we use the same procedure by multiplying r with scale and truncating to integer.
 557              */
 558             rt               = r{I}{J}*gbscale;
 559             gbitab           = rt;
 560             gbeps            = rt-gbitab;
 561             gbitab           = 4*gbitab;
 562
 563             Y                = gbtab[gbitab];
 564             F                = gbtab[gbitab+1];
 565             Geps             = gbeps*gbtab[gbitab+2];
 566             Heps2            = gbeps*gbeps*gbtab[gbitab+3];
 567             Fp               = F+Geps+Heps2;
 568             VV               = Y+gbeps*Fp;
 569             vgb              = gbqqfactor*VV;
 570             /*             #define INNERFLOPS INNERFLOPS+10 */
 571
 572             /*             #if 'Force' in KERNEL_VF */
 573             FF               = Fp+Geps+2.0*Heps2;
 574             fgb              = gbqqfactor*FF*gbscale;
 575             dvdatmp          = -0.5*(vgb+fgb*r{I}{J});
 576             dvdasum          = dvdasum + dvdatmp;
 577             dvda[jnr]        = dvdaj+dvdatmp*isaj{J}*isaj{J};
 578             /*                 #define INNERFLOPS INNERFLOPS+13 */
 579             /*             #endif */
 580             velec            = qq{I}{J}*rinv{I}{J};
 581             /*                 #define INNERFLOPS INNERFLOPS+1 */
 582             /*             #if 'Force' in KERNEL_VF */
 583             felec            = (velec*rinv{I}{J}-fgb)*rinv{I}{J};
 584             /*                 #define INNERFLOPS INNERFLOPS+3 */
 585             /*             #endif */
 586
 587             /*         #elif KERNEL_ELEC=='Ewald' */
 588             /* EWALD ELECTROSTATICS */
 589
 590             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 591             ewrt             = r{I}{J}*ewtabscale;
 592             ewitab           = ewrt;
 593             eweps            = ewrt-ewitab;
 594             /*             #define INNERFLOPS INNERFLOPS+2 */
 595             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 596             ewitab           = 4*ewitab;
 597             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 598             /*                 #define INNERFLOPS INNERFLOPS+4 */
 599             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 600             velec            = qq{I}{J}*((rinv{I}{J}-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 601             /*                     #define INNERFLOPS INNERFLOPS+7 */
 602             /*                 #else */
 603             velec            = qq{I}{J}*(rinv{I}{J}-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 604             /*                     #define INNERFLOPS INNERFLOPS+6 */
 605             /*                 #endif */
 606             /*                 #if 'Force' in KERNEL_VF */
 607             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 608             /*                      #define INNERFLOPS INNERFLOPS+3 */
 609             /*                 #endif */
 610             /*             #elif KERNEL_VF=='Force' */
 611             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 612             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 613             /*                 #define INNERFLOPS INNERFLOPS+7 */
 614             /*             #endif */
 615
 616             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 617
 618             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 619             /*             #if 'Potential' in KERNEL_VF */
 620             Y                = vftab[vfitab];
 621             /*             #endif */
 622             F                = vftab[vfitab+1];
 623             Geps             = vfeps*vftab[vfitab+2];
 624             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 625             Fp               = F+Geps+Heps2;
 626             /*             #define INNERFLOPS INNERFLOPS+5 */
 627             /*             #if 'Potential' in KERNEL_VF */
 628             VV               = Y+vfeps*Fp;
 629             velec            = qq{I}{J}*VV;
 630             /*                 #define INNERFLOPS INNERFLOPS+3 */
 631             /*             #endif */
 632             /*             #if 'Force' in KERNEL_VF */
 633             FF               = Fp+Geps+2.0*Heps2;
 634             felec            = -qq{I}{J}*FF*vftabscale*rinv{I}{J};
 635             /*                 #define INNERFLOPS INNERFLOPS+7 */
 636             /*             #endif */
 637             /*         #endif */
 638             /*         ## End of check for electrostatics interaction forms */
 639             /*     #endif */
 640             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 641
 642             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 643
 644             /*         #if KERNEL_VDW=='LennardJones' */
 645
 646             /* LENNARD-JONES DISPERSION/REPULSION */
 647
 648             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 649             /*             #define INNERFLOPS INNERFLOPS+2 */
 650             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 651             vvdw6            = c6_{I}{J}*rinvsix;
 652             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 653             /*                 #define INNERFLOPS INNERFLOPS+3 */
 654             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 655             vvdw             = (vvdw12 - c12_{I}{J}*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 656             /*                     #define INNERFLOPS INNERFLOPS+8 */
 657             /*                 #else */
 658             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 659             /*                     #define INNERFLOPS INNERFLOPS+3 */
 660             /*                 #endif */
 661             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 662             /*                 #if 'Force' in KERNEL_VF */
 663             fvdw             = (vvdw12-vvdw6)*rinvsq{I}{J};
 664             /*                     #define INNERFLOPS INNERFLOPS+2 */
 665             /*                 #endif */
 666             /*             #elif KERNEL_VF=='Force' */
 667             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 668             fvdw             = (c12_{I}{J}*rinvsix-c6_{I}{J})*rinvsix*rinvsq{I}{J};
 669             /*                 #define INNERFLOPS INNERFLOPS+4 */
 670             /*             #endif */
 671
 672             /*         #elif KERNEL_VDW=='Buckingham' */
 673
 674             /* BUCKINGHAM DISPERSION/REPULSION */
 675             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 676             vvdw6            = c6_{I}{J}*rinvsix;
 677             br               = cexp2_{I}{J}*r{I}{J};
 678             vvdwexp          = cexp1_{I}{J}*exp(-br);
 679             /*             ## Estimate exp() to 25 flops */
 680             /*             #define INNERFLOPS INNERFLOPS+31 */
 681             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch'  */
 682             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 683             vvdw             = (vvdwexp-cexp1_{I}{J}*exp(-cexp2_{I}{J}*rvdw)) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 684             /*                     #define INNERFLOPS INNERFLOPS+33 */
 685             /*                  #else */
 686             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 687             /*                     #define INNERFLOPS INNERFLOPS+2 */
 688             /*                 #endif */
 689             /*             #endif */
 690             /*             #if 'Force' in KERNEL_VF */
 691             fvdw             = (br*vvdwexp-vvdw6)*rinvsq{I}{J};
 692             /*                 #define INNERFLOPS INNERFLOPS+3 */
 693             /*             #endif */
 694
 695             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 696
 697             /* CUBIC SPLINE TABLE DISPERSION */
 698             vfitab          += {TABLE_VDW_OFFSET};
 699             /*             #if 'Potential' in KERNEL_VF */
 700             Y                = vftab[vfitab];
 701             /*             #endif */
 702             F                = vftab[vfitab+1];
 703             Geps             = vfeps*vftab[vfitab+2];
 704             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 705             Fp               = F+Geps+Heps2;
 706             /*             #define INNERFLOPS INNERFLOPS+5 */
 707             /*             #if 'Potential' in KERNEL_VF */
 708             VV               = Y+vfeps*Fp;
 709             vvdw6            = c6_{I}{J}*VV;
 710             /*                 #define INNERFLOPS INNERFLOPS+3 */
 711             /*             #endif */
 712             /*             #if 'Force' in KERNEL_VF */
 713             FF               = Fp+Geps+2.0*Heps2;
 714             fvdw6            = c6_{I}{J}*FF;
 715             /*                 #define INNERFLOPS INNERFLOPS+4 */
 716             /*             #endif */
 717
 718             /* CUBIC SPLINE TABLE REPULSION */
 719             /*             #if 'Potential' in KERNEL_VF */
 720             Y                = vftab[vfitab+4];
 721             /*             #endif */
 722             F                = vftab[vfitab+5];
 723             Geps             = vfeps*vftab[vfitab+6];
 724             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 725             Fp               = F+Geps+Heps2;
 726             /*             #define INNERFLOPS INNERFLOPS+5 */
 727             /*             #if 'Potential' in KERNEL_VF */
 728             VV               = Y+vfeps*Fp;
 729             vvdw12           = c12_{I}{J}*VV;
 730             /*                 #define INNERFLOPS INNERFLOPS+3 */
 731             /*             #endif */
 732             /*             #if 'Force' in KERNEL_VF */
 733             FF               = Fp+Geps+2.0*Heps2;
 734             fvdw12           = c12_{I}{J}*FF;
 735             /*                 #define INNERFLOPS INNERFLOPS+4 */
 736             /*             #endif */
 737             /*             #if 'Potential' in KERNEL_VF */
 738             vvdw             = vvdw12+vvdw6;
 739             /*                 #define INNERFLOPS INNERFLOPS+1 */
 740             /*             #endif */
 741             /*             #if 'Force' in KERNEL_VF */
 742             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv{I}{J};
 743             /*                 #define INNERFLOPS INNERFLOPS+4 */
 744             /*             #endif */
 745             /*         #endif */
 746             /*         ## End of check for vdw interaction forms */
 747             /*     #endif */
 748             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 749
 750             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 751             d                = r{I}{J}-rswitch;
 752             d                = (d>0.0) ? d : 0.0;
 753             d2               = d*d;
 754             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 755             /*         #define INNERFLOPS INNERFLOPS+9 */
 756
 757             /*         #if 'Force' in KERNEL_VF */
 758             dsw              = d2*(swF2+d*(swF3+d*swF4));
 759             /*             #define INNERFLOPS INNERFLOPS+5 */
 760             /*         #endif */
 761
 762             /* Evaluate switch function */
 763             /*         #if 'Force' in KERNEL_VF */
 764             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 765             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 766             felec            = felec*sw - rinv{I}{J}*velec*dsw;
 767             /*                 #define INNERFLOPS INNERFLOPS+3 */
 768             /*             #endif */
 769             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 770             fvdw             = fvdw*sw - rinv{I}{J}*vvdw*dsw;
 771             /*                 #define INNERFLOPS INNERFLOPS+3 */
 772             /*             #endif */
 773             /*         #endif */
 774             /*         #if 'Potential' in KERNEL_VF */
 775             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 776             velec           *= sw;
 777             /*                 #define INNERFLOPS INNERFLOPS+1 */
 778             /*             #endif */
 779             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 780             vvdw            *= sw;
 781             /*                 #define INNERFLOPS INNERFLOPS+1 */
 782             /*             #endif */
 783             /*         #endif */
 784             /*     #endif */
 785
 786             /*     #if 'Potential' in KERNEL_VF */
 787             /* Update potential sums from outer loop */
 788             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 789             velecsum        += velec;
 790             /*             #define INNERFLOPS INNERFLOPS+1 */
 791             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 792             vgbsum          += vgb;
 793             /*                 #define INNERFLOPS INNERFLOPS+1 */
 794             /*             #endif */
 795             /*         #endif */
 796             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 797             vvdwsum         += vvdw;
 798             /*             #define INNERFLOPS INNERFLOPS+1 */
 799             /*         #endif */
 800             /*     #endif */
 801
 802             /*     #if 'Force' in KERNEL_VF */
 803
 804             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 805             fscal            = felec+fvdw;
 806             /*             #define INNERFLOPS INNERFLOPS+1 */
 807             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 808             fscal            = felec;
 809             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 810             fscal            = fvdw;
 811             /*        #endif */
 812
 813             /* #if KERNEL_RESOLUTION=='CG' */
 814             if(force_cap>0 && (fabs(fscal)> force_cap))
 815             {
 816                  fscal=force_cap*fscal/fabs(fscal);
 817             }
 818             /* #endif */
 819             fscal *= hybscal;
 820
 821             /* Calculate temporary vectorial force */
 822             tx               = fscal*dx{I}{J};
 823             ty               = fscal*dy{I}{J};
 824             tz               = fscal*dz{I}{J};
 825
 826             /* Update vectorial force */
 827             fix{I}            += tx;
 828             fiy{I}            += ty;
 829             fiz{I}            += tz;
 830             f[j_coord_offset+DIM*{J}+XX] -= tx;
 831             f[j_coord_offset+DIM*{J}+YY] -= ty;
 832             f[j_coord_offset+DIM*{J}+ZZ] -= tz;
 833
 834             /*         #define INNERFLOPS INNERFLOPS+9 */
 835             /*     #endif */
 836
 837             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 838             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 839             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
 840             {
 841                 /*     #endif */
 842             }
 843             /*     #endif */
 844             /*    ## End of check for the interaction being outside the cutoff */
 845
 846             /* #endfor */
 847             /* ## End of loop over i-j interaction pairs */
 848
 849             /* Inner loop uses {INNERFLOPS} flops */
 850         }
 851         /* End of innermost loop */
 852
 853         /* #if 'Force' in KERNEL_VF */
 854         tx = ty = tz = 0;
 855         /*     #for I in PARTICLES_I */
 856         f[i_coord_offset+DIM*{I}+XX] += fix{I};
 857         f[i_coord_offset+DIM*{I}+YY] += fiy{I};
 858         f[i_coord_offset+DIM*{I}+ZZ] += fiz{I};
 859         tx                         += fix{I};
 860         ty                         += fiy{I};
 861         tz                         += fiz{I};
 862         /*         #define OUTERFLOPS OUTERFLOPS+6 */
 863         /*     #endfor */
 864         fshift[i_shift_offset+XX]  += tx;
 865         fshift[i_shift_offset+YY]  += ty;
 866         fshift[i_shift_offset+ZZ]  += tz;
 867         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 868         /* #endif */
 869
 870         /* #if 'Potential' in KERNEL_VF */
 871         ggid                        = gid[iidx];
 872         /* Update potential energies */
 873         /*     #if KERNEL_ELEC != 'None' */
 874         kernel_data->energygrp_elec[ggid] += velecsum;
 875         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 876         /*     #endif */
 877         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 878         kernel_data->energygrp_polarization[ggid] += vgbsum;
 879         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 880         /*     #endif */
 881         /*     #if KERNEL_VDW != 'None' */
 882         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 883         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 884         /*     #endif */
 885         /* #endif */
 886         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 887         dvda[inr]                   = dvda[inr] + dvdasum*isai{I}*isai{I};
 888         /*     #endif */
 889
 890         /* Increment number of inner iterations */
 891         inneriter                  += j_index_end - j_index_start;
 892
 893         /* Outer loop uses {OUTERFLOPS} flops */
 894     }
 895
 896     /* Increment number of outer iterations */
 897     outeriter        += nri;
 898
 899     /* Update outer/inner flops */
 900     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
 901     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
 902     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
 903     /* #if GEOMETRY_I == 'Water3'            */
 904     /*     #define ISUFFIX '_W3'             */
 905     /* #elif GEOMETRY_I == 'Water4'          */
 906     /*     #define ISUFFIX '_W4'             */
 907     /* #else                                 */
 908     /*     #define ISUFFIX ''                */
 909     /* #endif                                */
 910     /* #if GEOMETRY_J == 'Water3'            */
 911     /*     #define JSUFFIX 'W3'              */
 912     /* #elif GEOMETRY_J == 'Water4'          */
 913     /*     #define JSUFFIX 'W4'              */
 914     /* #else                                 */
 915     /*     #define JSUFFIX ''                */
 916     /* #endif                                */
 917     /* #if 'PotentialAndForce' in KERNEL_VF  */
 918     /*     #define VFSUFFIX  '_VF'           */
 919     /* #elif 'Potential' in KERNEL_VF        */
 920     /*     #define VFSUFFIX '_V'             */
 921     /* #else                                 */
 922     /*     #define VFSUFFIX '_F'             */
 923     /* #endif                                */
 924
 925     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
 926     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 927     /* #elif KERNEL_ELEC != 'None' */
 928     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 929     /* #else */
 930     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 931     /* #endif  */
 932 }