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,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
  20  * You should have received a copy of the GNU Lesser General Public
  21  * License along with GROMACS; if not, see
  22  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24  *
  25  * If you want to redistribute modifications to GROMACS, please
  26  * consider that scientific software is very special. Version
  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
  29  * derived work must not be called official GROMACS. Details are found
  30  * in the README & COPYING files - if they are missing, get the
  31  * official version at http://www.gromacs.org.
  32  *
  33  * To help us fund GROMACS development, we humbly ask that you cite
  34  * the research papers on the package. Check out http://www.gromacs.org.
  35  */
  36 #error This file must be processed with the Gromacs pre-preprocessor
  37 /* #endif */
  38 /* #if INCLUDE_HEADER */
  39 #include "config.h"
  40
  41 #include <math.h>
  42
  43 #include "../nb_kernel.h"
  44 #include "types/simple.h"
  45 #include "gromacs/math/vec.h"
  46 #include "nrnb.h"
  47 /* #endif */
  48
  49 #define ALMOST_ZERO 1e-30
  50 #define ALMOST_ONE 1-(1e-30)
  51
  52 /* ## List of variables set by the generating script:                                    */
  53 /* ##                                                                                    */
  54 /* ## Setttings that apply to the entire kernel:                                         */
  55 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  56 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  57 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  58 /* ## KERNEL_RESOLUTION:     String, choice for resoultion                               */
  59 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  60 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  61 /* ##                                                                                    */
  62 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  63 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  64 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  65 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  66 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  67 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  68 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  69 /* ##                                                                                    */
  70 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  71 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  72 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  73 /* ##                        do not have interactions with particles without vdw, and    */
  74 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  75 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  76 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  77 /* ##                        defining properties/flags of this interaction. Examples     */
  78 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  79 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  80 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  81 /* ##                        decide if the force/potential should be modified. This way  */
  82 /* ##                        we only calculate values absolutely needed for each case.   */
  83
  84 /* ## Calculate the size and offset for (merged/interleaved) table data */
  85
  86 /* #if ('CubicSplineTable' in [KERNEL_ELEC,KERNEL_VDW]) or KERNEL_VF=='PotentialAndForce' */
  87 /*     #define TABLE_POINT_SIZE 4 */
  88 /* #else */
  89 /*     #define TABLE_POINT_SIZE 2 */
  90 /* #endif */
  91
  92 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
  93 /*     #define TABLE_NINTERACTIONS 3 */
  94 /*     #define TABLE_VDW_OFFSET TABLE_POINT_SIZE */
  95 /* #elif 'Table' in KERNEL_ELEC */
  96 /*     #define TABLE_NINTERACTIONS 1 */
  97 /* #elif 'Table' in KERNEL_VDW */
  98 /*     #define TABLE_NINTERACTIONS 2 */
  99 /*     #define TABLE_VDW_OFFSET 0 */
 100 /* #else */
 101 /*     #define TABLE_NINTERACTIONS 0 */
 102 /* #endif */
 103
 104 /* #if 'Buckingham' in KERNEL_VDW */
 105 /*   #define NVDWPARAM 3 */
 106 /* #else */
 107 /*   #define NVDWPARAM 2 */
 108 /* #endif */
 109
 110 /*
 111  * Gromacs nonbonded kernel:   {KERNEL_NAME}
 112  * Electrostatics interaction: {KERNEL_ELEC}
 113  * VdW interaction:            {KERNEL_VDW}
 114  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
 115  * Calculate force/pot:        {KERNEL_VF}
 116  */
 117 void
 118 {KERNEL_NAME}
 119                     (t_nblist * gmx_restrict                nlist,
 120                      rvec * gmx_restrict                    xx,
 121                      rvec * gmx_restrict                    ff,
 122                      t_forcerec * gmx_restrict              fr,
 123                      t_mdatoms * gmx_restrict               mdatoms,
 124                      nb_kernel_data_t * gmx_restrict        kernel_data,
 125                      t_nrnb * gmx_restrict                  nrnb)
 126 {
 127     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 128     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 129     int              i_shift_offset,i_coord_offset,j_coord_offset;
 130     int              j_index_start,j_index_end;
 131     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 132     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 133     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 134     real             *shiftvec,*fshift,*x,*f;
 135     /* #for I in PARTICLES_I */
 136     int              vdwioffset{I};
 137     real             ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 138     /* #endfor */
 139     /* #for J in PARTICLES_J */
 140     int              vdwjidx{J};
 141     real             jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 142     /* #endfor */
 143     /* #for I,J in PAIRS_IJ */
 144     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};
 145     /* #endfor */
 146     /* #if KERNEL_ELEC != 'None' */
 147     real             velec,felec,velecsum,facel,crf,krf,krf2;
 148     real             *charge;
 149     /* #endif */
 150     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 151     int              gbitab;
 152     real             vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 153     real             *invsqrta,*dvda,*gbtab;
 154     /* #endif */
 155     /* #if KERNEL_VDW != 'None' */
 156     int              nvdwtype;
 157     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 158     int              *vdwtype;
 159     real             *vdwparam;
 160     /* #endif */
 161     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 162     int              vfitab;
 163     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 164     real             *vftab;
 165     /* #endif */
 166     /* #if 'Ewald' in KERNEL_ELEC */
 167     int              ewitab;
 168     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 169     real             *ewtab;
 170     /* #endif */
 171     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 172     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 173     /* #endif */
 174
 175     real *     wf;
 176     real       weight_cg1;
 177     real       weight_cg2;
 178     real       weight_product;
 179     real       hybscal; /* the multiplicator to the force for hybrid interactions*/
 180     gmx_bool   bHybrid; /*Are we in the hybrid zone ?*/
 181     real       force_cap;
 182
 183     wf               = mdatoms->wf;
 184
 185     force_cap        = fr->adress_ex_forcecap;
 186
 187     x                = xx[0];
 188     f                = ff[0];
 189
 190     nri              = nlist->nri;
 191     iinr             = nlist->iinr;
 192     jindex           = nlist->jindex;
 193     jjnr             = nlist->jjnr;
 194     shiftidx         = nlist->shift;
 195     gid              = nlist->gid;
 196     shiftvec         = fr->shift_vec[0];
 197     fshift           = fr->fshift[0];
 198     /* #if KERNEL_ELEC != 'None' */
 199     facel            = fr->epsfac;
 200     charge           = mdatoms->chargeA;
 201     /*     #if 'ReactionField' in KERNEL_ELEC */
 202     krf              = fr->ic->k_rf;
 203     krf2             = krf*2.0;
 204     crf              = fr->ic->c_rf;
 205     /*     #endif */
 206     /* #endif */
 207     /* #if KERNEL_VDW != 'None' */
 208     nvdwtype         = fr->ntype;
 209     vdwparam         = fr->nbfp;
 210     vdwtype          = mdatoms->typeA;
 211     /* #endif */
 212
 213     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 214     vftab            = kernel_data->table_elec_vdw->data;
 215     vftabscale       = kernel_data->table_elec_vdw->scale;
 216     /* #elif 'Table' in KERNEL_ELEC */
 217     vftab            = kernel_data->table_elec->data;
 218     vftabscale       = kernel_data->table_elec->scale;
 219     /* #elif 'Table' in KERNEL_VDW */
 220     vftab            = kernel_data->table_vdw->data;
 221     vftabscale       = kernel_data->table_vdw->scale;
 222     /* #endif */
 223
 224     /* #if 'Ewald' in KERNEL_ELEC */
 225     sh_ewald         = fr->ic->sh_ewald;
 226     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 227     ewtab            = fr->ic->tabq_coul_F;
 228     ewtabscale       = fr->ic->tabq_scale;
 229     ewtabhalfspace   = 0.5/ewtabscale;
 230     /*     #else */
 231     ewtab            = fr->ic->tabq_coul_FDV0;
 232     ewtabscale       = fr->ic->tabq_scale;
 233     ewtabhalfspace   = 0.5/ewtabscale;
 234      /*     #endif */
 235     /* #endif */
 236
 237     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 238     invsqrta         = fr->invsqrta;
 239     dvda             = fr->dvda;
 240     gbtabscale       = fr->gbtab.scale;
 241     gbtab            = fr->gbtab.data;
 242     gbinvepsdiff     = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
 243     /* #endif */
 244
 245     /* #if 'Water' in GEOMETRY_I */
 246     /* Setup water-specific parameters */
 247     inr              = nlist->iinr[0];
 248     /*     #for I in PARTICLES_ELEC_I */
 249     iq{I}              = facel*charge[inr+{I}];
 250     /*     #endfor */
 251     /*     #for I in PARTICLES_VDW_I */
 252     vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 253     /*     #endfor */
 254     /* #endif */
 255
 256     /* #if 'Water' in GEOMETRY_J */
 257     /*     #for J in PARTICLES_ELEC_J */
 258     jq{J}              = charge[inr+{J}];
 259     /*     #endfor */
 260     /*     #for J in PARTICLES_VDW_J */
 261     vdwjidx{J}         = {NVDWPARAM}*vdwtype[inr+{J}];
 262     /*     #endfor */
 263     /*     #for I,J in PAIRS_IJ */
 264     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 265     qq{I}{J}             = iq{I}*jq{J};
 266     /*         #endif */
 267     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 268     /*             #if 'Buckingham' in KERNEL_VDW */
 269     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 270     cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 271     cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 272     /*             #else */
 273     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 274     c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 275     /*             #endif */
 276     /*         #endif */
 277     /*     #endfor */
 278     /* #endif */
 279
 280     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 281     /*     #if KERNEL_ELEC!='None' */
 282     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 283     rcutoff          = fr->rcoulomb;
 284     /*     #else */
 285     rcutoff          = fr->rvdw;
 286     /*     #endif */
 287     rcutoff2         = rcutoff*rcutoff;
 288     /* #endif */
 289
 290     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 291     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 292     rvdw             = fr->rvdw;
 293     /* #endif */
 294
 295     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 296     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 297     rswitch          = fr->rcoulomb_switch;
 298     /*     #else */
 299     rswitch          = fr->rvdw_switch;
 300     /*     #endif */
 301     /* Setup switch parameters */
 302     d                = rcutoff-rswitch;
 303     swV3             = -10.0/(d*d*d);
 304     swV4             =  15.0/(d*d*d*d);
 305     swV5             =  -6.0/(d*d*d*d*d);
 306     /*     #if 'Force' in KERNEL_VF */
 307     swF2             = -30.0/(d*d*d);
 308     swF3             =  60.0/(d*d*d*d);
 309     swF4             = -30.0/(d*d*d*d*d);
 310     /*     #endif */
 311     /* #endif */
 312
 313     /* ## Keep track of the floating point operations we issue for reporting! */
 314     /* #define OUTERFLOPS 0 */
 315     /* #define INNERFLOPS 0 */
 316     outeriter        = 0;
 317     inneriter        = 0;
 318
 319     /* Start outer loop over neighborlists */
 320     for(iidx=0; iidx<nri; iidx++)
 321     {
 322         /* Load shift vector for this list */
 323         i_shift_offset   = DIM*shiftidx[iidx];
 324         shX              = shiftvec[i_shift_offset+XX];
 325         shY              = shiftvec[i_shift_offset+YY];
 326         shZ              = shiftvec[i_shift_offset+ZZ];
 327
 328         /* Load limits for loop over neighbors */
 329         j_index_start    = jindex[iidx];
 330         j_index_end      = jindex[iidx+1];
 331
 332         /* Get outer coordinate index */
 333         inr              = iinr[iidx];
 334         i_coord_offset   = DIM*inr;
 335
 336         /* Load i particle coords and add shift vector */
 337         /* ## Loop over i particles, but only include ones that we use - skip e.g. vdw-only sites for elec-only kernel */
 338         /*     #for I in PARTICLES_I */
 339         ix{I}              = shX + x[i_coord_offset+DIM*{I}+XX];
 340         iy{I}              = shY + x[i_coord_offset+DIM*{I}+YY];
 341         iz{I}              = shZ + x[i_coord_offset+DIM*{I}+ZZ];
 342         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 343         /* #endfor */
 344
 345         /* #if 'Force' in KERNEL_VF */
 346         /*     #for I in PARTICLES_I */
 347         fix{I}             = 0.0;
 348         fiy{I}             = 0.0;
 349         fiz{I}             = 0.0;
 350         /*     #endfor */
 351         /* #endif */
 352
 353         weight_cg1       = wf[inr];
 354
 355         /* ## For water we already preloaded parameters at the start of the kernel */
 356         /* #if not 'Water' in GEOMETRY_I */
 357         /* Load parameters for i particles */
 358         /*     #for I in PARTICLES_ELEC_I */
 359         iq{I}              = facel*charge[inr+{I}];
 360         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 361         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 362         isai{I}            = invsqrta[inr+{I}];
 363         /*         #endif */
 364         /*     #endfor */
 365         /*     #for I in PARTICLES_VDW_I */
 366         vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 367         /*     #endfor */
 368         /* #endif */
 369
 370         /* #if 'Potential' in KERNEL_VF */
 371         /* Reset potential sums */
 372         /*     #if KERNEL_ELEC != 'None' */
 373         velecsum         = 0.0;
 374         /*     #endif */
 375         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 376         vgbsum           = 0.0;
 377         /*     #endif */
 378         /*     #if KERNEL_VDW != 'None' */
 379         vvdwsum          = 0.0;
 380         /*     #endif */
 381         /* #endif */
 382         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 383         dvdasum          = 0.0;
 384         /*     #endif */
 385
 386         /* Start inner kernel loop */
 387         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 388         {
 389             /* Get j neighbor index, and coordinate index */
 390             jnr              = jjnr[jidx];
 391             weight_cg2       = wf[jnr];
 392             weight_product   = weight_cg1*weight_cg2;
 393             if (weight_product < ALMOST_ZERO) {
 394                    /* #if KERNEL_RESOLUTION=='CG' */
 395                    hybscal = 1.0;
 396                    /* #else */
 397                    continue;
 398                    /* #endif */
 399             }
 400             else if (weight_product >= ALMOST_ONE)
 401             {
 402                    /* #if KERNEL_RESOLUTION=='CG' */
 403                    continue;
 404                    /* #else */
 405                    hybscal = 1.0;
 406                    /* #endif */
 407             }
 408             else
 409             {
 410                /* #if KERNEL_RESOLUTION=='CG' */
 411                hybscal = 1.0 - weight_product;
 412                /* #else */
 413                hybscal = weight_product;
 414                /* #endif */
 415             }
 416             j_coord_offset   = DIM*jnr;
 417
 418             /* load j atom coordinates */
 419             /* #for J in PARTICLES_J */
 420             jx{J}              = x[j_coord_offset+DIM*{J}+XX];
 421             jy{J}              = x[j_coord_offset+DIM*{J}+YY];
 422             jz{J}              = x[j_coord_offset+DIM*{J}+ZZ];
 423             /* #endfor */
 424
 425             /* Calculate displacement vector */
 426             /* #for I,J in PAIRS_IJ */
 427             dx{I}{J}             = ix{I} - jx{J};
 428             dy{I}{J}             = iy{I} - jy{J};
 429             dz{I}{J}             = iz{I} - jz{J};
 430             /*     #define INNERFLOPS INNERFLOPS+3 */
 431             /* #endfor */
 432
 433             /* Calculate squared distance and things based on it */
 434             /* #for I,J in PAIRS_IJ */
 435             rsq{I}{J}            = dx{I}{J}*dx{I}{J}+dy{I}{J}*dy{I}{J}+dz{I}{J}*dz{I}{J};
 436             /*     #define INNERFLOPS INNERFLOPS+5 */
 437             /* #endfor */
 438
 439             /* #for I,J in PAIRS_IJ */
 440             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 441             rinv{I}{J}           = gmx_invsqrt(rsq{I}{J});
 442             /*         #define INNERFLOPS INNERFLOPS+5 */
 443             /*     #endif */
 444             /* #endfor */
 445
 446             /* #for I,J in PAIRS_IJ */
 447             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 448             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 449             rinvsq{I}{J}         = 1.0/rsq{I}{J};
 450             /*             #define INNERFLOPS INNERFLOPS+4 */
 451             /*         #else */
 452             rinvsq{I}{J}         = rinv{I}{J}*rinv{I}{J};
 453             /*             #define INNERFLOPS INNERFLOPS+1 */
 454             /*         #endif */
 455             /*     #endif */
 456             /* #endfor */
 457
 458             /* #if not 'Water' in GEOMETRY_J */
 459             /* Load parameters for j particles */
 460             /*     #for J in PARTICLES_ELEC_J */
 461             jq{J}              = charge[jnr+{J}];
 462             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 463             isaj{J}           = invsqrta[jnr+{J}];
 464             /*         #endif */
 465             /*     #endfor */
 466             /*     #for J in PARTICLES_VDW_J */
 467             vdwjidx{J}         = {NVDWPARAM}*vdwtype[jnr+{J}];
 468             /*     #endfor */
 469             /* #endif */
 470
 471             /* #for I,J in PAIRS_IJ */
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 478             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 479             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 480             if (rsq{I}{J}<rcutoff2)
 481             {
 482                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 483             }
 484             /*         #endif */
 485             /*     #endif */
 486
 487             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 488             r{I}{J}              = rsq{I}{J}*rinv{I}{J};
 489             /*         #define INNERFLOPS INNERFLOPS+1 */
 490             /*     #endif */
 491
 492             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 493             /*     #if not 'Water' in GEOMETRY_J */
 494             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 495             qq{I}{J}             = iq{I}*jq{J};
 496             /*             #define INNERFLOPS INNERFLOPS+1 */
 497             /*         #endif */
 498             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 499             /*             #if KERNEL_VDW=='Buckingham' */
 500             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 501             cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 502             cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 503             /*             #else */
 504             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 505             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 506             /*             #endif */
 507             /*         #endif */
 508             /*     #endif */
 509
 510             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 511             /* Calculate table index by multiplying r with table scale and truncate to integer */
 512             rt               = r{I}{J}*vftabscale;
 513             vfitab           = rt;
 514             vfeps            = rt-vfitab;
 515             vfitab           = {TABLE_NINTERACTIONS}*{TABLE_POINT_SIZE}*vfitab;
 516             /*         #define INNERFLOPS INNERFLOPS+2 */
 517             /*     #endif */
 518
 519             /*     ## ELECTROSTATIC INTERACTIONS */
 520             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 521
 522             /*         #if KERNEL_ELEC=='Coulomb' */
 523
 524             /* COULOMB ELECTROSTATICS */
 525             velec            = qq{I}{J}*rinv{I}{J};
 526             /*             #define INNERFLOPS INNERFLOPS+1 */
 527             /*             #if 'Force' in KERNEL_VF */
 528             felec            = velec*rinvsq{I}{J};
 529             /*                 #define INNERFLOPS INNERFLOPS+2 */
 530             /*             #endif */
 531
 532             /*         #elif KERNEL_ELEC=='ReactionField' */
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             /*             #if 'Potential' in KERNEL_VF */
 536             velec            = qq{I}{J}*(rinv{I}{J}+krf*rsq{I}{J}-crf);
 537             /*                 #define INNERFLOPS INNERFLOPS+4 */
 538             /*             #endif */
 539             /*             #if 'Force' in KERNEL_VF */
 540             felec            = qq{I}{J}*(rinv{I}{J}*rinvsq{I}{J}-krf2);
 541             /*                 #define INNERFLOPS INNERFLOPS+3 */
 542             /*             #endif */
 543
 544             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 545
 546             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 547             isaprod          = isai{I}*isaj{J};
 548             gbqqfactor       = isaprod*(-qq{I}{J})*gbinvepsdiff;
 549             gbscale          = isaprod*gbtabscale;
 550             dvdaj            = dvda[jnr+{J}];
 551             /*             #define INNERFLOPS INNERFLOPS+5 */
 552
 553             /* Calculate generalized born table index - this is a separate table from the normal one,
 554              * but we use the same procedure by multiplying r with scale and truncating to integer.
 555              */
 556             rt               = r{I}{J}*gbscale;
 557             gbitab           = rt;
 558             gbeps            = rt-gbitab;
 559             gbitab           = 4*gbitab;
 560
 561             Y                = gbtab[gbitab];
 562             F                = gbtab[gbitab+1];
 563             Geps             = gbeps*gbtab[gbitab+2];
 564             Heps2            = gbeps*gbeps*gbtab[gbitab+3];
 565             Fp               = F+Geps+Heps2;
 566             VV               = Y+gbeps*Fp;
 567             vgb              = gbqqfactor*VV;
 568             /*             #define INNERFLOPS INNERFLOPS+10 */
 569
 570             /*             #if 'Force' in KERNEL_VF */
 571             FF               = Fp+Geps+2.0*Heps2;
 572             fgb              = gbqqfactor*FF*gbscale;
 573             dvdatmp          = -0.5*(vgb+fgb*r{I}{J});
 574             dvdasum          = dvdasum + dvdatmp;
 575             dvda[jnr]        = dvdaj+dvdatmp*isaj{J}*isaj{J};
 576             /*                 #define INNERFLOPS INNERFLOPS+13 */
 577             /*             #endif */
 578             velec            = qq{I}{J}*rinv{I}{J};
 579             /*                 #define INNERFLOPS INNERFLOPS+1 */
 580             /*             #if 'Force' in KERNEL_VF */
 581             felec            = (velec*rinv{I}{J}-fgb)*rinv{I}{J};
 582             /*                 #define INNERFLOPS INNERFLOPS+3 */
 583             /*             #endif */
 584
 585             /*         #elif KERNEL_ELEC=='Ewald' */
 586             /* EWALD ELECTROSTATICS */
 587
 588             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 589             ewrt             = r{I}{J}*ewtabscale;
 590             ewitab           = ewrt;
 591             eweps            = ewrt-ewitab;
 592             /*             #define INNERFLOPS INNERFLOPS+2 */
 593             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 594             ewitab           = 4*ewitab;
 595             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 596             /*                 #define INNERFLOPS INNERFLOPS+4 */
 597             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 598             velec            = qq{I}{J}*((rinv{I}{J}-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 599             /*                     #define INNERFLOPS INNERFLOPS+7 */
 600             /*                 #else */
 601             velec            = qq{I}{J}*(rinv{I}{J}-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 602             /*                     #define INNERFLOPS INNERFLOPS+6 */
 603             /*                 #endif */
 604             /*                 #if 'Force' in KERNEL_VF */
 605             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 606             /*                      #define INNERFLOPS INNERFLOPS+3 */
 607             /*                 #endif */
 608             /*             #elif KERNEL_VF=='Force' */
 609             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 610             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 611             /*                 #define INNERFLOPS INNERFLOPS+7 */
 612             /*             #endif */
 613
 614             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 615
 616             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 617             /*             #if 'Potential' in KERNEL_VF */
 618             Y                = vftab[vfitab];
 619             /*             #endif */
 620             F                = vftab[vfitab+1];
 621             Geps             = vfeps*vftab[vfitab+2];
 622             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 623             Fp               = F+Geps+Heps2;
 624             /*             #define INNERFLOPS INNERFLOPS+5 */
 625             /*             #if 'Potential' in KERNEL_VF */
 626             VV               = Y+vfeps*Fp;
 627             velec            = qq{I}{J}*VV;
 628             /*                 #define INNERFLOPS INNERFLOPS+3 */
 629             /*             #endif */
 630             /*             #if 'Force' in KERNEL_VF */
 631             FF               = Fp+Geps+2.0*Heps2;
 632             felec            = -qq{I}{J}*FF*vftabscale*rinv{I}{J};
 633             /*                 #define INNERFLOPS INNERFLOPS+7 */
 634             /*             #endif */
 635             /*         #endif */
 636             /*         ## End of check for electrostatics interaction forms */
 637             /*     #endif */
 638             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 639
 640             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 641
 642             /*         #if KERNEL_VDW=='LennardJones' */
 643
 644             /* LENNARD-JONES DISPERSION/REPULSION */
 645
 646             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 647             /*             #define INNERFLOPS INNERFLOPS+2 */
 648             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 649             vvdw6            = c6_{I}{J}*rinvsix;
 650             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 651             /*                 #define INNERFLOPS INNERFLOPS+3 */
 652             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 653             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);
 654             /*                     #define INNERFLOPS INNERFLOPS+8 */
 655             /*                 #else */
 656             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 657             /*                     #define INNERFLOPS INNERFLOPS+3 */
 658             /*                 #endif */
 659             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 660             /*                 #if 'Force' in KERNEL_VF */
 661             fvdw             = (vvdw12-vvdw6)*rinvsq{I}{J};
 662             /*                     #define INNERFLOPS INNERFLOPS+2 */
 663             /*                 #endif */
 664             /*             #elif KERNEL_VF=='Force' */
 665             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 666             fvdw             = (c12_{I}{J}*rinvsix-c6_{I}{J})*rinvsix*rinvsq{I}{J};
 667             /*                 #define INNERFLOPS INNERFLOPS+4 */
 668             /*             #endif */
 669
 670             /*         #elif KERNEL_VDW=='Buckingham' */
 671
 672             /* BUCKINGHAM DISPERSION/REPULSION */
 673             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 674             vvdw6            = c6_{I}{J}*rinvsix;
 675             br               = cexp2_{I}{J}*r{I}{J};
 676             vvdwexp          = cexp1_{I}{J}*exp(-br);
 677             /*             ## Estimate exp() to 25 flops */
 678             /*             #define INNERFLOPS INNERFLOPS+31 */
 679             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch'  */
 680             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 681             vvdw             = (vvdwexp-cexp1_{I}{J}*exp(-cexp2_{I}{J}*rvdw)) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 682             /*                     #define INNERFLOPS INNERFLOPS+33 */
 683             /*                  #else */
 684             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 685             /*                     #define INNERFLOPS INNERFLOPS+2 */
 686             /*                 #endif */
 687             /*             #endif */
 688             /*             #if 'Force' in KERNEL_VF */
 689             fvdw             = (br*vvdwexp-vvdw6)*rinvsq{I}{J};
 690             /*                 #define INNERFLOPS INNERFLOPS+3 */
 691             /*             #endif */
 692
 693             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 694
 695             /* CUBIC SPLINE TABLE DISPERSION */
 696             vfitab          += {TABLE_VDW_OFFSET};
 697             /*             #if 'Potential' in KERNEL_VF */
 698             Y                = vftab[vfitab];
 699             /*             #endif */
 700             F                = vftab[vfitab+1];
 701             Geps             = vfeps*vftab[vfitab+2];
 702             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 703             Fp               = F+Geps+Heps2;
 704             /*             #define INNERFLOPS INNERFLOPS+5 */
 705             /*             #if 'Potential' in KERNEL_VF */
 706             VV               = Y+vfeps*Fp;
 707             vvdw6            = c6_{I}{J}*VV;
 708             /*                 #define INNERFLOPS INNERFLOPS+3 */
 709             /*             #endif */
 710             /*             #if 'Force' in KERNEL_VF */
 711             FF               = Fp+Geps+2.0*Heps2;
 712             fvdw6            = c6_{I}{J}*FF;
 713             /*                 #define INNERFLOPS INNERFLOPS+4 */
 714             /*             #endif */
 715
 716             /* CUBIC SPLINE TABLE REPULSION */
 717             /*             #if 'Potential' in KERNEL_VF */
 718             Y                = vftab[vfitab+4];
 719             /*             #endif */
 720             F                = vftab[vfitab+5];
 721             Geps             = vfeps*vftab[vfitab+6];
 722             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 723             Fp               = F+Geps+Heps2;
 724             /*             #define INNERFLOPS INNERFLOPS+5 */
 725             /*             #if 'Potential' in KERNEL_VF */
 726             VV               = Y+vfeps*Fp;
 727             vvdw12           = c12_{I}{J}*VV;
 728             /*                 #define INNERFLOPS INNERFLOPS+3 */
 729             /*             #endif */
 730             /*             #if 'Force' in KERNEL_VF */
 731             FF               = Fp+Geps+2.0*Heps2;
 732             fvdw12           = c12_{I}{J}*FF;
 733             /*                 #define INNERFLOPS INNERFLOPS+4 */
 734             /*             #endif */
 735             /*             #if 'Potential' in KERNEL_VF */
 736             vvdw             = vvdw12+vvdw6;
 737             /*                 #define INNERFLOPS INNERFLOPS+1 */
 738             /*             #endif */
 739             /*             #if 'Force' in KERNEL_VF */
 740             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv{I}{J};
 741             /*                 #define INNERFLOPS INNERFLOPS+4 */
 742             /*             #endif */
 743             /*         #endif */
 744             /*         ## End of check for vdw interaction forms */
 745             /*     #endif */
 746             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 747
 748             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 749             d                = r{I}{J}-rswitch;
 750             d                = (d>0.0) ? d : 0.0;
 751             d2               = d*d;
 752             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 753             /*         #define INNERFLOPS INNERFLOPS+9 */
 754
 755             /*         #if 'Force' in KERNEL_VF */
 756             dsw              = d2*(swF2+d*(swF3+d*swF4));
 757             /*             #define INNERFLOPS INNERFLOPS+5 */
 758             /*         #endif */
 759
 760             /* Evaluate switch function */
 761             /*         #if 'Force' in KERNEL_VF */
 762             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 763             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 764             felec            = felec*sw - rinv{I}{J}*velec*dsw;
 765             /*                 #define INNERFLOPS INNERFLOPS+3 */
 766             /*             #endif */
 767             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 768             fvdw             = fvdw*sw - rinv{I}{J}*vvdw*dsw;
 769             /*                 #define INNERFLOPS INNERFLOPS+3 */
 770             /*             #endif */
 771             /*         #endif */
 772             /*         #if 'Potential' in KERNEL_VF */
 773             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 774             velec           *= sw;
 775             /*                 #define INNERFLOPS INNERFLOPS+1 */
 776             /*             #endif */
 777             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 778             vvdw            *= sw;
 779             /*                 #define INNERFLOPS INNERFLOPS+1 */
 780             /*             #endif */
 781             /*         #endif */
 782             /*     #endif */
 783
 784             /*     #if 'Potential' in KERNEL_VF */
 785             /* Update potential sums from outer loop */
 786             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 787             velecsum        += velec;
 788             /*             #define INNERFLOPS INNERFLOPS+1 */
 789             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 790             vgbsum          += vgb;
 791             /*                 #define INNERFLOPS INNERFLOPS+1 */
 792             /*             #endif */
 793             /*         #endif */
 794             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 795             vvdwsum         += vvdw;
 796             /*             #define INNERFLOPS INNERFLOPS+1 */
 797             /*         #endif */
 798             /*     #endif */
 799
 800             /*     #if 'Force' in KERNEL_VF */
 801
 802             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 803             fscal            = felec+fvdw;
 804             /*             #define INNERFLOPS INNERFLOPS+1 */
 805             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 806             fscal            = felec;
 807             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 808             fscal            = fvdw;
 809             /*        #endif */
 810
 811             /* #if KERNEL_RESOLUTION=='CG' */
 812             if(force_cap>0 && (fabs(fscal)> force_cap))
 813             {
 814                  fscal=force_cap*fscal/fabs(fscal);
 815             }
 816             /* #endif */
 817             fscal *= hybscal;
 818
 819             /* Calculate temporary vectorial force */
 820             tx               = fscal*dx{I}{J};
 821             ty               = fscal*dy{I}{J};
 822             tz               = fscal*dz{I}{J};
 823
 824             /* Update vectorial force */
 825             fix{I}            += tx;
 826             fiy{I}            += ty;
 827             fiz{I}            += tz;
 828             f[j_coord_offset+DIM*{J}+XX] -= tx;
 829             f[j_coord_offset+DIM*{J}+YY] -= ty;
 830             f[j_coord_offset+DIM*{J}+ZZ] -= tz;
 831
 832             /*         #define INNERFLOPS INNERFLOPS+9 */
 833             /*     #endif */
 834
 835             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 836             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 837             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
 838             {
 839                 /*     #endif */
 840             }
 841             /*     #endif */
 842             /*    ## End of check for the interaction being outside the cutoff */
 843
 844             /* #endfor */
 845             /* ## End of loop over i-j interaction pairs */
 846
 847             /* Inner loop uses {INNERFLOPS} flops */
 848         }
 849         /* End of innermost loop */
 850
 851         /* #if 'Force' in KERNEL_VF */
 852         tx = ty = tz = 0;
 853         /*     #for I in PARTICLES_I */
 854         f[i_coord_offset+DIM*{I}+XX] += fix{I};
 855         f[i_coord_offset+DIM*{I}+YY] += fiy{I};
 856         f[i_coord_offset+DIM*{I}+ZZ] += fiz{I};
 857         tx                         += fix{I};
 858         ty                         += fiy{I};
 859         tz                         += fiz{I};
 860         /*         #define OUTERFLOPS OUTERFLOPS+6 */
 861         /*     #endfor */
 862         fshift[i_shift_offset+XX]  += tx;
 863         fshift[i_shift_offset+YY]  += ty;
 864         fshift[i_shift_offset+ZZ]  += tz;
 865         /*     #define OUTERFLOPS OUTERFLOPS+3 */
 866         /* #endif */
 867
 868         /* #if 'Potential' in KERNEL_VF */
 869         ggid                        = gid[iidx];
 870         /* Update potential energies */
 871         /*     #if KERNEL_ELEC != 'None' */
 872         kernel_data->energygrp_elec[ggid] += velecsum;
 873         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 874         /*     #endif */
 875         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 876         kernel_data->energygrp_polarization[ggid] += vgbsum;
 877         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 878         /*     #endif */
 879         /*     #if KERNEL_VDW != 'None' */
 880         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 881         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 882         /*     #endif */
 883         /* #endif */
 884         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 885         dvda[inr]                   = dvda[inr] + dvdasum*isai{I}*isai{I};
 886         /*     #endif */
 887
 888         /* Increment number of inner iterations */
 889         inneriter                  += j_index_end - j_index_start;
 890
 891         /* Outer loop uses {OUTERFLOPS} flops */
 892     }
 893
 894     /* Increment number of outer iterations */
 895     outeriter        += nri;
 896
 897     /* Update outer/inner flops */
 898     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
 899     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
 900     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
 901     /* #if GEOMETRY_I == 'Water3'            */
 902     /*     #define ISUFFIX '_W3'             */
 903     /* #elif GEOMETRY_I == 'Water4'          */
 904     /*     #define ISUFFIX '_W4'             */
 905     /* #else                                 */
 906     /*     #define ISUFFIX ''                */
 907     /* #endif                                */
 908     /* #if GEOMETRY_J == 'Water3'            */
 909     /*     #define JSUFFIX 'W3'              */
 910     /* #elif GEOMETRY_J == 'Water4'          */
 911     /*     #define JSUFFIX 'W4'              */
 912     /* #else                                 */
 913     /*     #define JSUFFIX ''                */
 914     /* #endif                                */
 915     /* #if 'PotentialAndForce' in KERNEL_VF  */
 916     /*     #define VFSUFFIX  '_VF'           */
 917     /* #elif 'Potential' in KERNEL_VF        */
 918     /*     #define VFSUFFIX '_V'             */
 919     /* #else                                 */
 920     /*     #define VFSUFFIX '_F'             */
 921     /* #endif                                */
 922
 923     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
 924     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 925     /* #elif KERNEL_ELEC != 'None' */
 926     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 927     /* #else */
 928     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
 929     /* #endif  */
 930 }