src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_template_c.pre

   1 /* #if 0 */
   2 /*
   3  * This file is part of the GROMACS molecular simulation package.
   4  *
   5  * Copyright (c) 2012,2013,2014, 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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  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 /* ## List of variables set by the generating script:                                    */
  50 /* ##                                                                                    */
  51 /* ## Setttings that apply to the entire kernel:                                         */
  52 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  53 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  54 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  55 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  56 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  57 /* ##                                                                                    */
  58 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  59 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  60 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  61 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  62 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  63 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  64 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  65 /* ##                                                                                    */
  66 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  67 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  68 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  69 /* ##                        do not have interactions with particles without vdw, and    */
  70 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  71 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  72 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  73 /* ##                        defining properties/flags of this interaction. Examples     */
  74 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  75 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  76 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  77 /* ##                        decide if the force/potential should be modified. This way  */
  78 /* ##                        we only calculate values absolutely needed for each case.   */
  79
  80 /* ## Calculate the size and offset for (merged/interleaved) table data */
  81
  82 /* #if ('CubicSplineTable' in [KERNEL_ELEC,KERNEL_VDW]) or KERNEL_VF=='PotentialAndForce' */
  83 /*     #define TABLE_POINT_SIZE 4 */
  84 /* #else */
  85 /*     #define TABLE_POINT_SIZE 2 */
  86 /* #endif */
  87
  88 /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
  89 /*     #define TABLE_NINTERACTIONS 3 */
  90 /*     #define TABLE_VDW_OFFSET TABLE_POINT_SIZE */
  91 /* #elif 'Table' in KERNEL_ELEC */
  92 /*     #define TABLE_NINTERACTIONS 1 */
  93 /* #elif 'Table' in KERNEL_VDW */
  94 /*     #define TABLE_NINTERACTIONS 2 */
  95 /*     #define TABLE_VDW_OFFSET 0 */
  96 /* #else */
  97 /*     #define TABLE_NINTERACTIONS 0 */
  98 /* #endif */
  99
 100 /* #if 'Buckingham' in KERNEL_VDW */
 101 /*   #define NVDWPARAM 3 */
 102 /* #else */
 103 /*   #define NVDWPARAM 2 */
 104 /* #endif */
 105
 106 /*
 107  * Gromacs nonbonded kernel:   {KERNEL_NAME}
 108  * Electrostatics interaction: {KERNEL_ELEC}
 109  * VdW interaction:            {KERNEL_VDW}
 110  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
 111  * Calculate force/pot:        {KERNEL_VF}
 112  */
 113 void
 114 {KERNEL_NAME}
 115                     (t_nblist                    * gmx_restrict       nlist,
 116                      rvec                        * gmx_restrict          xx,
 117                      rvec                        * gmx_restrict          ff,
 118                      t_forcerec                  * gmx_restrict          fr,
 119                      t_mdatoms                   * gmx_restrict     mdatoms,
 120                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 121                      t_nrnb                      * gmx_restrict        nrnb)
 122 {
 123     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 124     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 125     int              i_shift_offset,i_coord_offset,j_coord_offset;
 126     int              j_index_start,j_index_end;
 127     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 128     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 129     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 130     real             *shiftvec,*fshift,*x,*f;
 131     /* #for I in PARTICLES_I */
 132     int              vdwioffset{I};
 133     real             ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 134     /* #endfor */
 135     /* #for J in PARTICLES_J */
 136     int              vdwjidx{J};
 137     real             jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 138     /* #endfor */
 139     /* #for I,J in PAIRS_IJ */
 140     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};
 141     /* #endfor */
 142     /* #if KERNEL_ELEC != 'None' */
 143     real             velec,felec,velecsum,facel,crf,krf,krf2;
 144     real             *charge;
 145     /* #endif */
 146     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 147     int              gbitab;
 148     real             vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 149     real             *invsqrta,*dvda,*gbtab;
 150     /* #endif */
 151     /* #if KERNEL_VDW != 'None' */
 152     int              nvdwtype;
 153     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 154     int              *vdwtype;
 155     real             *vdwparam;
 156     /* #endif */
 157     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 158     int              vfitab;
 159     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 160     real             *vftab;
 161     /* #endif */
 162     /* #if 'LJEwald' in KERNEL_VDW */
 163     /* #for I,J in PAIRS_IJ */
 164     real             c6grid_{I}{J};
 165     /* #endfor */
 166     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 167     real             *vdwgridparam;
 168     /* #endif */
 169     /* #if 'Ewald' in KERNEL_ELEC */
 170     int              ewitab;
 171     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 172     real             *ewtab;
 173     /* #endif */
 174     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 175     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 176     /* #endif */
 177
 178     x                = xx[0];
 179     f                = ff[0];
 180
 181     nri              = nlist->nri;
 182     iinr             = nlist->iinr;
 183     jindex           = nlist->jindex;
 184     jjnr             = nlist->jjnr;
 185     shiftidx         = nlist->shift;
 186     gid              = nlist->gid;
 187     shiftvec         = fr->shift_vec[0];
 188     fshift           = fr->fshift[0];
 189     /* #if KERNEL_ELEC != 'None' */
 190     facel            = fr->epsfac;
 191     charge           = mdatoms->chargeA;
 192     /*     #if 'ReactionField' in KERNEL_ELEC */
 193     krf              = fr->ic->k_rf;
 194     krf2             = krf*2.0;
 195     crf              = fr->ic->c_rf;
 196     /*     #endif */
 197     /* #endif */
 198     /* #if KERNEL_VDW != 'None' */
 199     nvdwtype         = fr->ntype;
 200     vdwparam         = fr->nbfp;
 201     vdwtype          = mdatoms->typeA;
 202     /* #endif */
 203     /* #if 'LJEwald' in KERNEL_VDW */
 204     vdwgridparam     = fr->ljpme_c6grid;
 205     ewclj            = fr->ewaldcoeff_lj;
 206     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 207     ewclj2           = ewclj*ewclj;
 208     ewclj6           = ewclj2*ewclj2*ewclj2;
 209     /* #endif */
 210
 211     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 212     vftab            = kernel_data->table_elec_vdw->data;
 213     vftabscale       = kernel_data->table_elec_vdw->scale;
 214     /* #elif 'Table' in KERNEL_ELEC */
 215     vftab            = kernel_data->table_elec->data;
 216     vftabscale       = kernel_data->table_elec->scale;
 217     /* #elif 'Table' in KERNEL_VDW */
 218     vftab            = kernel_data->table_vdw->data;
 219     vftabscale       = kernel_data->table_vdw->scale;
 220     /* #endif */
 221
 222     /* #if 'Ewald' in KERNEL_ELEC */
 223     sh_ewald         = fr->ic->sh_ewald;
 224     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 225     ewtab            = fr->ic->tabq_coul_F;
 226     ewtabscale       = fr->ic->tabq_scale;
 227     ewtabhalfspace   = 0.5/ewtabscale;
 228     /*     #else */
 229     ewtab            = fr->ic->tabq_coul_FDV0;
 230     ewtabscale       = fr->ic->tabq_scale;
 231     ewtabhalfspace   = 0.5/ewtabscale;
 232      /*     #endif */
 233     /* #endif */
 234
 235     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 236     invsqrta         = fr->invsqrta;
 237     dvda             = fr->dvda;
 238     gbtabscale       = fr->gbtab.scale;
 239     gbtab            = fr->gbtab.data;
 240     gbinvepsdiff     = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
 241     /* #endif */
 242
 243     /* #if 'Water' in GEOMETRY_I */
 244     /* Setup water-specific parameters */
 245     inr              = nlist->iinr[0];
 246     /*     #for I in PARTICLES_ELEC_I */
 247     iq{I}              = facel*charge[inr+{I}];
 248     /*     #endfor */
 249     /*     #for I in PARTICLES_VDW_I */
 250     vdwioffset{I}      = {NVDWPARAM}*nvdwtype*vdwtype[inr+{I}];
 251     /*     #endfor */
 252     /* #endif */
 253
 254     /* #if 'Water' in GEOMETRY_J */
 255     /*     #for J in PARTICLES_ELEC_J */
 256     jq{J}              = charge[inr+{J}];
 257     /*     #endfor */
 258     /*     #for J in PARTICLES_VDW_J */
 259     vdwjidx{J}         = {NVDWPARAM}*vdwtype[inr+{J}];
 260     /*     #endfor */
 261     /*     #for I,J in PAIRS_IJ */
 262     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 263     qq{I}{J}             = iq{I}*jq{J};
 264     /*         #endif */
 265     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 266     /*             #if 'Buckingham' in KERNEL_VDW */
 267     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 268     cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 269     cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 270     /*             #elif 'LJEwald' in KERNEL_VDW */
 271     c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 272     c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 273     c6grid_{I}{J}        = vdwgridparam[vdwioffset{I}+vdwjidx{J}];
 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         /* ## 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             j_coord_offset   = DIM*jnr;
 392
 393             /* load j atom coordinates */
 394             /* #for J in PARTICLES_J */
 395             jx{J}              = x[j_coord_offset+DIM*{J}+XX];
 396             jy{J}              = x[j_coord_offset+DIM*{J}+YY];
 397             jz{J}              = x[j_coord_offset+DIM*{J}+ZZ];
 398             /* #endfor */
 399
 400             /* Calculate displacement vector */
 401             /* #for I,J in PAIRS_IJ */
 402             dx{I}{J}             = ix{I} - jx{J};
 403             dy{I}{J}             = iy{I} - jy{J};
 404             dz{I}{J}             = iz{I} - jz{J};
 405             /*     #define INNERFLOPS INNERFLOPS+3 */
 406             /* #endfor */
 407
 408             /* Calculate squared distance and things based on it */
 409             /* #for I,J in PAIRS_IJ */
 410             rsq{I}{J}            = dx{I}{J}*dx{I}{J}+dy{I}{J}*dy{I}{J}+dz{I}{J}*dz{I}{J};
 411             /*     #define INNERFLOPS INNERFLOPS+5 */
 412             /* #endfor */
 413
 414             /* #for I,J in PAIRS_IJ */
 415             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 416             rinv{I}{J}           = gmx_invsqrt(rsq{I}{J});
 417             /*         #define INNERFLOPS INNERFLOPS+5 */
 418             /*     #endif */
 419             /* #endfor */
 420
 421             /* #for I,J in PAIRS_IJ */
 422             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 423             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 424             rinvsq{I}{J}         = 1.0/rsq{I}{J};
 425             /*             #define INNERFLOPS INNERFLOPS+4 */
 426             /*         #else */
 427             rinvsq{I}{J}         = rinv{I}{J}*rinv{I}{J};
 428             /*             #define INNERFLOPS INNERFLOPS+1 */
 429             /*         #endif */
 430             /*     #endif */
 431             /* #endfor */
 432
 433             /* #if not 'Water' in GEOMETRY_J */
 434             /* Load parameters for j particles */
 435             /*     #for J in PARTICLES_ELEC_J */
 436             jq{J}              = charge[jnr+{J}];
 437             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 438             isaj{J}           = invsqrta[jnr+{J}];
 439             /*         #endif */
 440             /*     #endfor */
 441             /*     #for J in PARTICLES_VDW_J */
 442             vdwjidx{J}         = {NVDWPARAM}*vdwtype[jnr+{J}];
 443             /*     #endfor */
 444             /* #endif */
 445
 446             /* #for I,J in PAIRS_IJ */
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /*     ## Note special check for TIP4P-TIP4P. Since we are cutting of all hydrogen interactions we also cut the LJ-only O-O interaction */
 453             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] or (GEOMETRY_I=='Water4' and GEOMETRY_J=='Water4' and 'exactcutoff' in INTERACTION_FLAGS[1][1]) */
 454             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 455             if (rsq{I}{J}<rcutoff2)
 456             {
 457                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 458             }
 459             /*         #endif */
 460             /*     #endif */
 461
 462             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 463             r{I}{J}              = rsq{I}{J}*rinv{I}{J};
 464             /*         #define INNERFLOPS INNERFLOPS+1 */
 465             /*     #endif */
 466
 467             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 468             /*     #if not 'Water' in GEOMETRY_J */
 469             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 470             qq{I}{J}             = iq{I}*jq{J};
 471             /*             #define INNERFLOPS INNERFLOPS+1 */
 472             /*         #endif */
 473             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 474             /*             #if KERNEL_VDW=='Buckingham' */
 475             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 476             cexp1_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 477             cexp2_{I}{J}         = vdwparam[vdwioffset{I}+vdwjidx{J}+2];
 478             /*             #elif 'LJEwald' in KERNEL_VDW */
 479             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 480             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 481             c6grid_{I}{J}        = vdwgridparam[vdwioffset{I}+vdwjidx{J}];
 482             /*             #else */
 483             c6_{I}{J}            = vdwparam[vdwioffset{I}+vdwjidx{J}];
 484             c12_{I}{J}           = vdwparam[vdwioffset{I}+vdwjidx{J}+1];
 485             /*             #endif */
 486             /*         #endif */
 487             /*     #endif */
 488
 489             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 490             /* Calculate table index by multiplying r with table scale and truncate to integer */
 491             rt               = r{I}{J}*vftabscale;
 492             vfitab           = rt;
 493             vfeps            = rt-vfitab;
 494             vfitab           = {TABLE_NINTERACTIONS}*{TABLE_POINT_SIZE}*vfitab;
 495             /*         #define INNERFLOPS INNERFLOPS+2 */
 496             /*     #endif */
 497
 498             /*     ## ELECTROSTATIC INTERACTIONS */
 499             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 500
 501             /*         #if KERNEL_ELEC=='Coulomb' */
 502
 503             /* COULOMB ELECTROSTATICS */
 504             velec            = qq{I}{J}*rinv{I}{J};
 505             /*             #define INNERFLOPS INNERFLOPS+1 */
 506             /*             #if 'Force' in KERNEL_VF */
 507             felec            = velec*rinvsq{I}{J};
 508             /*                 #define INNERFLOPS INNERFLOPS+2 */
 509             /*             #endif */
 510
 511             /*         #elif KERNEL_ELEC=='ReactionField' */
 512
 513             /* REACTION-FIELD ELECTROSTATICS */
 514             /*             #if 'Potential' in KERNEL_VF */
 515             velec            = qq{I}{J}*(rinv{I}{J}+krf*rsq{I}{J}-crf);
 516             /*                 #define INNERFLOPS INNERFLOPS+4 */
 517             /*             #endif */
 518             /*             #if 'Force' in KERNEL_VF */
 519             felec            = qq{I}{J}*(rinv{I}{J}*rinvsq{I}{J}-krf2);
 520             /*                 #define INNERFLOPS INNERFLOPS+3 */
 521             /*             #endif */
 522
 523             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 524
 525             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 526             isaprod          = isai{I}*isaj{J};
 527             gbqqfactor       = isaprod*(-qq{I}{J})*gbinvepsdiff;
 528             gbscale          = isaprod*gbtabscale;
 529             dvdaj            = dvda[jnr+{J}];
 530             /*             #define INNERFLOPS INNERFLOPS+5 */
 531
 532             /* Calculate generalized born table index - this is a separate table from the normal one,
 533              * but we use the same procedure by multiplying r with scale and truncating to integer.
 534              */
 535             rt               = r{I}{J}*gbscale;
 536             gbitab           = rt;
 537             gbeps            = rt-gbitab;
 538             gbitab           = 4*gbitab;
 539
 540             Y                = gbtab[gbitab];
 541             F                = gbtab[gbitab+1];
 542             Geps             = gbeps*gbtab[gbitab+2];
 543             Heps2            = gbeps*gbeps*gbtab[gbitab+3];
 544             Fp               = F+Geps+Heps2;
 545             VV               = Y+gbeps*Fp;
 546             vgb              = gbqqfactor*VV;
 547             /*             #define INNERFLOPS INNERFLOPS+10 */
 548
 549             /*             #if 'Force' in KERNEL_VF */
 550             FF               = Fp+Geps+2.0*Heps2;
 551             fgb              = gbqqfactor*FF*gbscale;
 552             dvdatmp          = -0.5*(vgb+fgb*r{I}{J});
 553             dvdasum          = dvdasum + dvdatmp;
 554             dvda[jnr]        = dvdaj+dvdatmp*isaj{J}*isaj{J};
 555             /*                 #define INNERFLOPS INNERFLOPS+13 */
 556             /*             #endif */
 557             velec            = qq{I}{J}*rinv{I}{J};
 558             /*                 #define INNERFLOPS INNERFLOPS+1 */
 559             /*             #if 'Force' in KERNEL_VF */
 560             felec            = (velec*rinv{I}{J}-fgb)*rinv{I}{J};
 561             /*                 #define INNERFLOPS INNERFLOPS+3 */
 562             /*             #endif */
 563
 564             /*         #elif KERNEL_ELEC=='Ewald' */
 565             /* EWALD ELECTROSTATICS */
 566
 567             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 568             ewrt             = r{I}{J}*ewtabscale;
 569             ewitab           = ewrt;
 570             eweps            = ewrt-ewitab;
 571             /*             #define INNERFLOPS INNERFLOPS+2 */
 572             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 573             ewitab           = 4*ewitab;
 574             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             /*                 #define INNERFLOPS INNERFLOPS+4 */
 576             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 577             velec            = qq{I}{J}*((rinv{I}{J}-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 578             /*                     #define INNERFLOPS INNERFLOPS+7 */
 579             /*                 #else */
 580             velec            = qq{I}{J}*(rinv{I}{J}-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 581             /*                     #define INNERFLOPS INNERFLOPS+6 */
 582             /*                 #endif */
 583             /*                 #if 'Force' in KERNEL_VF */
 584             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 585             /*                      #define INNERFLOPS INNERFLOPS+3 */
 586             /*                 #endif */
 587             /*             #elif KERNEL_VF=='Force' */
 588             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 589             felec            = qq{I}{J}*rinv{I}{J}*(rinvsq{I}{J}-felec);
 590             /*                 #define INNERFLOPS INNERFLOPS+7 */
 591             /*             #endif */
 592
 593             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 594
 595             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 596             /*             #if 'Potential' in KERNEL_VF */
 597             Y                = vftab[vfitab];
 598             /*             #endif */
 599             F                = vftab[vfitab+1];
 600             Geps             = vfeps*vftab[vfitab+2];
 601             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 602             Fp               = F+Geps+Heps2;
 603             /*             #define INNERFLOPS INNERFLOPS+5 */
 604             /*             #if 'Potential' in KERNEL_VF */
 605             VV               = Y+vfeps*Fp;
 606             velec            = qq{I}{J}*VV;
 607             /*                 #define INNERFLOPS INNERFLOPS+3 */
 608             /*             #endif */
 609             /*             #if 'Force' in KERNEL_VF */
 610             FF               = Fp+Geps+2.0*Heps2;
 611             felec            = -qq{I}{J}*FF*vftabscale*rinv{I}{J};
 612             /*                 #define INNERFLOPS INNERFLOPS+7 */
 613             /*             #endif */
 614             /*         #endif */
 615             /*         ## End of check for electrostatics interaction forms */
 616             /*     #endif */
 617             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 618
 619             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 620
 621             /*         #if KERNEL_VDW=='LennardJones' */
 622
 623             /* LENNARD-JONES DISPERSION/REPULSION */
 624
 625             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 626             /*             #define INNERFLOPS INNERFLOPS+2 */
 627             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 628             vvdw6            = c6_{I}{J}*rinvsix;
 629             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 630             /*                 #define INNERFLOPS INNERFLOPS+3 */
 631             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 632             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);
 633             /*                     #define INNERFLOPS INNERFLOPS+8 */
 634             /*                 #else */
 635             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 636             /*                     #define INNERFLOPS INNERFLOPS+3 */
 637             /*                 #endif */
 638             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 639             /*                 #if 'Force' in KERNEL_VF */
 640             fvdw             = (vvdw12-vvdw6)*rinvsq{I}{J};
 641             /*                     #define INNERFLOPS INNERFLOPS+2 */
 642             /*                 #endif */
 643             /*             #elif KERNEL_VF=='Force' */
 644             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 645             fvdw             = (c12_{I}{J}*rinvsix-c6_{I}{J})*rinvsix*rinvsq{I}{J};
 646             /*                 #define INNERFLOPS INNERFLOPS+4 */
 647             /*             #endif */
 648
 649             /*         #elif KERNEL_VDW=='Buckingham' */
 650
 651             /* BUCKINGHAM DISPERSION/REPULSION */
 652             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 653             vvdw6            = c6_{I}{J}*rinvsix;
 654             br               = cexp2_{I}{J}*r{I}{J};
 655             vvdwexp          = cexp1_{I}{J}*exp(-br);
 656             /*             ## Estimate exp() to 25 flops */
 657             /*             #define INNERFLOPS INNERFLOPS+31 */
 658             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch'  */
 659             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 660             vvdw             = (vvdwexp-cexp1_{I}{J}*exp(-cexp2_{I}{J}*rvdw)) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6)*(1.0/6.0);
 661             /*                     #define INNERFLOPS INNERFLOPS+33 */
 662             /*                  #else */
 663             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 664             /*                     #define INNERFLOPS INNERFLOPS+2 */
 665             /*                 #endif */
 666             /*             #endif */
 667             /*             #if 'Force' in KERNEL_VF */
 668             fvdw             = (br*vvdwexp-vvdw6)*rinvsq{I}{J};
 669             /*                 #define INNERFLOPS INNERFLOPS+3 */
 670             /*             #endif */
 671
 672             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 673
 674             /* CUBIC SPLINE TABLE DISPERSION */
 675             vfitab          += {TABLE_VDW_OFFSET};
 676             /*             #if 'Potential' in KERNEL_VF */
 677             Y                = vftab[vfitab];
 678             /*             #endif */
 679             F                = vftab[vfitab+1];
 680             Geps             = vfeps*vftab[vfitab+2];
 681             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 682             Fp               = F+Geps+Heps2;
 683             /*             #define INNERFLOPS INNERFLOPS+5 */
 684             /*             #if 'Potential' in KERNEL_VF */
 685             VV               = Y+vfeps*Fp;
 686             vvdw6            = c6_{I}{J}*VV;
 687             /*                 #define INNERFLOPS INNERFLOPS+3 */
 688             /*             #endif */
 689             /*             #if 'Force' in KERNEL_VF */
 690             FF               = Fp+Geps+2.0*Heps2;
 691             fvdw6            = c6_{I}{J}*FF;
 692             /*                 #define INNERFLOPS INNERFLOPS+4 */
 693             /*             #endif */
 694
 695             /* CUBIC SPLINE TABLE REPULSION */
 696             /*             #if 'Potential' in KERNEL_VF */
 697             Y                = vftab[vfitab+4];
 698             /*             #endif */
 699             F                = vftab[vfitab+5];
 700             Geps             = vfeps*vftab[vfitab+6];
 701             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 702             Fp               = F+Geps+Heps2;
 703             /*             #define INNERFLOPS INNERFLOPS+5 */
 704             /*             #if 'Potential' in KERNEL_VF */
 705             VV               = Y+vfeps*Fp;
 706             vvdw12           = c12_{I}{J}*VV;
 707             /*                 #define INNERFLOPS INNERFLOPS+3 */
 708             /*             #endif */
 709             /*             #if 'Force' in KERNEL_VF */
 710             FF               = Fp+Geps+2.0*Heps2;
 711             fvdw12           = c12_{I}{J}*FF;
 712             /*                 #define INNERFLOPS INNERFLOPS+4 */
 713             /*             #endif */
 714             /*             #if 'Potential' in KERNEL_VF */
 715             vvdw             = vvdw12+vvdw6;
 716             /*                 #define INNERFLOPS INNERFLOPS+1 */
 717             /*             #endif */
 718             /*             #if 'Force' in KERNEL_VF */
 719             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv{I}{J};
 720             /*                 #define INNERFLOPS INNERFLOPS+4 */
 721             /*             #endif */
 722
 723             /*         #elif KERNEL_VDW=='LJEwald' */
 724
 725             rinvsix          = rinvsq{I}{J}*rinvsq{I}{J}*rinvsq{I}{J};
 726             ewcljrsq         = ewclj2*rsq{I}{J};
 727             exponent         = exp(-ewcljrsq);
 728             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 729             /*             #define INNERFLOPS INNERFLOPS+9 */
 730             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 731             vvdw6            = (c6_{I}{J}-c6grid_{I}{J}*(1.0-poly))*rinvsix;
 732             vvdw12           = c12_{I}{J}*rinvsix*rinvsix;
 733             /*                 #define INNERFLOPS INNERFLOPS+6 */
 734             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 735             vvdw             = (vvdw12 - c12_{I}{J}*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_{I}{J}*sh_vdw_invrcut6 - c6grid_{I}{J}*sh_lj_ewald)*(1.0/6.0);
 736             /*                     #define INNERFLOPS INNERFLOPS+9 */
 737             /*                 #else */
 738             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 739             /*                     #define INNERFLOPS INNERFLOPS+3 */
 740             /*                 #endif */
 741             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 742             /*                 #if 'Force' in KERNEL_VF */
 743             fvdw             = (vvdw12 - vvdw6 - c6grid_{I}{J}*(1.0/6.0)*exponent*ewclj6)*rinvsq{I}{J};
 744             /*                     #define INNERFLOPS INNERFLOPS+6 */
 745             /*                 #endif */
 746             /*             #elif KERNEL_VF=='Force' */
 747             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 748             fvdw             = (((c12_{I}{J}*rinvsix - c6_{I}{J} + c6grid_{I}{J}*(1.0-poly))*rinvsix) - c6grid_{I}{J}*(1.0/6.0)*exponent*ewclj6)*rinvsq{I}{J};
 749             /*                 #define INNERFLOPS INNERFLOPS+11 */
 750             /*             #endif */
 751             /*         #endif */
 752             /*         ## End of check for vdw interaction forms */
 753             /*     #endif */
 754             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 755
 756             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 757             d                = r{I}{J}-rswitch;
 758             d                = (d>0.0) ? d : 0.0;
 759             d2               = d*d;
 760             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 761             /*         #define INNERFLOPS INNERFLOPS+9 */
 762
 763             /*         #if 'Force' in KERNEL_VF */
 764             dsw              = d2*(swF2+d*(swF3+d*swF4));
 765             /*             #define INNERFLOPS INNERFLOPS+5 */
 766             /*         #endif */
 767
 768             /* Evaluate switch function */
 769             /*         #if 'Force' in KERNEL_VF */
 770             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 771             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 772             felec            = felec*sw - rinv{I}{J}*velec*dsw;
 773             /*                 #define INNERFLOPS INNERFLOPS+3 */
 774             /*             #endif */
 775             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 776             fvdw             = fvdw*sw - rinv{I}{J}*vvdw*dsw;
 777             /*                 #define INNERFLOPS INNERFLOPS+3 */
 778             /*             #endif */
 779             /*         #endif */
 780             /*         #if 'Potential' in KERNEL_VF */
 781             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 782             velec           *= sw;
 783             /*                 #define INNERFLOPS INNERFLOPS+1 */
 784             /*             #endif */
 785             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 786             vvdw            *= sw;
 787             /*                 #define INNERFLOPS INNERFLOPS+1 */
 788             /*             #endif */
 789             /*         #endif */
 790             /*     #endif */
 791
 792             /*     #if 'Potential' in KERNEL_VF */
 793             /* Update potential sums from outer loop */
 794             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 795             velecsum        += velec;
 796             /*             #define INNERFLOPS INNERFLOPS+1 */
 797             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 798             vgbsum          += vgb;
 799             /*                 #define INNERFLOPS INNERFLOPS+1 */
 800             /*             #endif */
 801             /*         #endif */
 802             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 803             vvdwsum         += vvdw;
 804             /*             #define INNERFLOPS INNERFLOPS+1 */
 805             /*         #endif */
 806             /*     #endif */
 807
 808             /*     #if 'Force' in KERNEL_VF */
 809
 810             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 811             fscal            = felec+fvdw;
 812             /*             #define INNERFLOPS INNERFLOPS+1 */
 813             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 814             fscal            = felec;
 815             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 816             fscal            = fvdw;
 817             /*        #endif */
 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 }