src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_template_sse4_1_double.pre

   1 /* #if 0 */
   2 /*
   3  * This file is part of the GROMACS molecular simulation package.
   4  *
   5  * Copyright (c) 2012,2013, 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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  18  * Lesser General Public License for more details.
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  36 #error This file must be processed with the Gromacs pre-preprocessor
  37 /* #endif */
  38 /* #if INCLUDE_HEADER */
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <math.h>
  44
  45 #include "../nb_kernel.h"
  46 #include "types/simple.h"
  47 #include "vec.h"
  48 #include "nrnb.h"
  49
  50 #include "gromacs/simd/math_x86_sse4_1_double.h"
  51 #include "kernelutil_x86_sse4_1_double.h"
  52 /* #endif */
  53
  54 /* ## List of variables set by the generating script:                                    */
  55 /* ##                                                                                    */
  56 /* ## Setttings that apply to the entire kernel:                                         */
  57 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  58 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  59 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  60 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  61 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  62 /* ##                                                                                    */
  63 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  64 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  65 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  66 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  67 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  68 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  69 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  70 /* ##                                                                                    */
  71 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  72 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  73 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  74 /* ##                        do not have interactions with particles without vdw, and    */
  75 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  76 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  77 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  78 /* ##                        defining properties/flags of this interaction. Examples     */
  79 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  80 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  81 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  82 /* ##                        decide if the force/potential should be modified. This way  */
  83 /* ##                        we only calculate values absolutely needed for each case.   */
  84
  85 /* ## Calculate the size and offset for (merged/interleaved) table data */
  86
  87 /*
  88  * Gromacs nonbonded kernel:   {KERNEL_NAME}
  89  * Electrostatics interaction: {KERNEL_ELEC}
  90  * VdW interaction:            {KERNEL_VDW}
  91  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
  92  * Calculate force/pot:        {KERNEL_VF}
  93  */
  94 void
  95 {KERNEL_NAME}
  96                     (t_nblist                    * gmx_restrict       nlist,
  97                      rvec                        * gmx_restrict          xx,
  98                      rvec                        * gmx_restrict          ff,
  99                      t_forcerec                  * gmx_restrict          fr,
 100                      t_mdatoms                   * gmx_restrict     mdatoms,
 101                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 102                      t_nrnb                      * gmx_restrict        nrnb)
 103 {
 104     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 105     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 106     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 107      * just 0 for non-waters.
 108      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 109      * jnr indices corresponding to data put in the four positions in the SIMD register.
 110      */
 111     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 112     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 113     int              jnrA,jnrB;
 114     int              j_coord_offsetA,j_coord_offsetB;
 115     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 116     real             rcutoff_scalar;
 117     real             *shiftvec,*fshift,*x,*f;
 118     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 119     /* #for I in PARTICLES_I */
 120     int              vdwioffset{I};
 121     __m128d          ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 122     /* #endfor */
 123     /* #for J in PARTICLES_J */
 124     int              vdwjidx{J}A,vdwjidx{J}B;
 125     __m128d          jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 126     /* #endfor */
 127     /* #for I,J in PAIRS_IJ */
 128     __m128d          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};
 129     /* #endfor */
 130     /* #if KERNEL_ELEC != 'None' */
 131     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 132     real             *charge;
 133     /* #endif */
 134     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 135     __m128i          gbitab;
 136     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 137     __m128d          minushalf = _mm_set1_pd(-0.5);
 138     real             *invsqrta,*dvda,*gbtab;
 139     /* #endif */
 140     /* #if KERNEL_VDW != 'None' */
 141     int              nvdwtype;
 142     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 143     int              *vdwtype;
 144     real             *vdwparam;
 145     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 146     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 147     /* #endif */
 148     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 149     __m128i          vfitab;
 150     __m128i          ifour       = _mm_set1_epi32(4);
 151     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 152     real             *vftab;
 153     /* #endif */
 154     /* #if 'Ewald' in KERNEL_ELEC */
 155     __m128i          ewitab;
 156     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 157     real             *ewtab;
 158     /* #endif */
 159     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 160     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 161     real             rswitch_scalar,d_scalar;
 162     /* #endif */
 163     __m128d          dummy_mask,cutoff_mask;
 164     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 165     __m128d          one     = _mm_set1_pd(1.0);
 166     __m128d          two     = _mm_set1_pd(2.0);
 167     x                = xx[0];
 168     f                = ff[0];
 169
 170     nri              = nlist->nri;
 171     iinr             = nlist->iinr;
 172     jindex           = nlist->jindex;
 173     jjnr             = nlist->jjnr;
 174     shiftidx         = nlist->shift;
 175     gid              = nlist->gid;
 176     shiftvec         = fr->shift_vec[0];
 177     fshift           = fr->fshift[0];
 178     /* #if KERNEL_ELEC != 'None' */
 179     facel            = _mm_set1_pd(fr->epsfac);
 180     charge           = mdatoms->chargeA;
 181     /*     #if 'ReactionField' in KERNEL_ELEC */
 182     krf              = _mm_set1_pd(fr->ic->k_rf);
 183     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 184     crf              = _mm_set1_pd(fr->ic->c_rf);
 185     /*     #endif */
 186     /* #endif */
 187     /* #if KERNEL_VDW != 'None' */
 188     nvdwtype         = fr->ntype;
 189     vdwparam         = fr->nbfp;
 190     vdwtype          = mdatoms->typeA;
 191     /* #endif */
 192
 193     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 194     vftab            = kernel_data->table_elec_vdw->data;
 195     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 196     /* #elif 'Table' in KERNEL_ELEC */
 197     vftab            = kernel_data->table_elec->data;
 198     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 199     /* #elif 'Table' in KERNEL_VDW */
 200     vftab            = kernel_data->table_vdw->data;
 201     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 202     /* #endif */
 203
 204     /* #if 'Ewald' in KERNEL_ELEC */
 205     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 206     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 207     ewtab            = fr->ic->tabq_coul_F;
 208     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 209     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 210     /*     #else */
 211     ewtab            = fr->ic->tabq_coul_FDV0;
 212     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 213     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 214      /*     #endif */
 215     /* #endif */
 216
 217     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 218     invsqrta         = fr->invsqrta;
 219     dvda             = fr->dvda;
 220     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 221     gbtab            = fr->gbtab.data;
 222     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 223     /* #endif */
 224
 225     /* #if 'Water' in GEOMETRY_I */
 226     /* Setup water-specific parameters */
 227     inr              = nlist->iinr[0];
 228     /*     #for I in PARTICLES_ELEC_I */
 229     iq{I}              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+{I}]));
 230     /*     #endfor */
 231     /*     #for I in PARTICLES_VDW_I */
 232     vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 233     /*     #endfor */
 234     /* #endif */
 235
 236     /* #if 'Water' in GEOMETRY_J */
 237     /*     #for J in PARTICLES_ELEC_J */
 238     jq{J}              = _mm_set1_pd(charge[inr+{J}]);
 239     /*     #endfor */
 240     /*     #for J in PARTICLES_VDW_J */
 241     vdwjidx{J}A        = 2*vdwtype[inr+{J}];
 242     /*     #endfor */
 243     /*     #for I,J in PAIRS_IJ */
 244     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 245     qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 246     /*         #endif */
 247     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 248     c6_{I}{J}            = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
 249     c12_{I}{J}           = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
 250     /*         #endif */
 251     /*     #endfor */
 252     /* #endif */
 253
 254     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 255     /*     #if KERNEL_ELEC!='None' */
 256     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 257     rcutoff_scalar   = fr->rcoulomb;
 258     /*     #else */
 259     rcutoff_scalar   = fr->rvdw;
 260     /*     #endif */
 261     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 262     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 263     /* #endif */
 264
 265     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 266     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 267     rvdw             = _mm_set1_pd(fr->rvdw);
 268     /* #endif */
 269
 270     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 271     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 272     rswitch_scalar   = fr->rcoulomb_switch;
 273     rswitch          = _mm_set1_pd(rswitch_scalar);
 274     /*     #else */
 275     rswitch_scalar   = fr->rvdw_switch;
 276     rswitch          = _mm_set1_pd(rswitch_scalar);
 277     /*     #endif */
 278     /* Setup switch parameters */
 279     d_scalar         = rcutoff_scalar-rswitch_scalar;
 280     d                = _mm_set1_pd(d_scalar);
 281     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 282     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 283     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 284     /*     #if 'Force' in KERNEL_VF */
 285     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 286     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 287     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 288     /*     #endif */
 289     /* #endif */
 290
 291     /* Avoid stupid compiler warnings */
 292     jnrA = jnrB = 0;
 293     j_coord_offsetA = 0;
 294     j_coord_offsetB = 0;
 295
 296     /* ## Keep track of the floating point operations we issue for reporting! */
 297     /* #define OUTERFLOPS 0 */
 298     outeriter        = 0;
 299     inneriter        = 0;
 300
 301     /* Start outer loop over neighborlists */
 302     for(iidx=0; iidx<nri; iidx++)
 303     {
 304         /* Load shift vector for this list */
 305         i_shift_offset   = DIM*shiftidx[iidx];
 306
 307         /* Load limits for loop over neighbors */
 308         j_index_start    = jindex[iidx];
 309         j_index_end      = jindex[iidx+1];
 310
 311         /* Get outer coordinate index */
 312         inr              = iinr[iidx];
 313         i_coord_offset   = DIM*inr;
 314
 315         /* Load i particle coords and add shift vector */
 316         /* #if GEOMETRY_I == 'Particle' */
 317         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 318         /* #elif GEOMETRY_I == 'Water3' */
 319         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 320                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 321         /* #elif GEOMETRY_I == 'Water4' */
 322         /*     #if 0 in PARTICLES_I                 */
 323         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 324                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 325         /*     #else                                */
 326         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 327                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 328         /*     #endif                               */
 329         /* #endif                                   */
 330
 331         /* #if 'Force' in KERNEL_VF */
 332         /*     #for I in PARTICLES_I */
 333         fix{I}             = _mm_setzero_pd();
 334         fiy{I}             = _mm_setzero_pd();
 335         fiz{I}             = _mm_setzero_pd();
 336         /*     #endfor */
 337         /* #endif */
 338
 339         /* ## For water we already preloaded parameters at the start of the kernel */
 340         /* #if not 'Water' in GEOMETRY_I */
 341         /* Load parameters for i particles */
 342         /*     #for I in PARTICLES_ELEC_I */
 343         iq{I}              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+{I}));
 344         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 345         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 346         isai{I}            = _mm_load1_pd(invsqrta+inr+{I});
 347         /*         #endif */
 348         /*     #endfor */
 349         /*     #for I in PARTICLES_VDW_I */
 350         vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 351         /*     #endfor */
 352         /* #endif */
 353
 354         /* #if 'Potential' in KERNEL_VF */
 355         /* Reset potential sums */
 356         /*     #if KERNEL_ELEC != 'None' */
 357         velecsum         = _mm_setzero_pd();
 358         /*     #endif */
 359         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 360         vgbsum           = _mm_setzero_pd();
 361         /*     #endif */
 362         /*     #if KERNEL_VDW != 'None' */
 363         vvdwsum          = _mm_setzero_pd();
 364         /*     #endif */
 365         /* #endif */
 366         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 367         dvdasum          = _mm_setzero_pd();
 368         /*     #endif */
 369
 370         /* #for ROUND in ['Loop','Epilogue'] */
 371
 372         /* #if ROUND =='Loop' */
 373         /* Start inner kernel loop */
 374         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 375         {
 376         /* ## First round is normal loop (next statement resets indentation) */
 377         /*     #if 0 */
 378         }
 379         /*     #endif */
 380         /* #else */
 381         if(jidx<j_index_end)
 382         {
 383         /* ## Second round is epilogue */
 384         /* #endif */
 385         /* #define INNERFLOPS 0 */
 386
 387             /* #if ROUND =='Loop' */
 388             /* Get j neighbor index, and coordinate index */
 389             jnrA             = jjnr[jidx];
 390             jnrB             = jjnr[jidx+1];
 391             j_coord_offsetA  = DIM*jnrA;
 392             j_coord_offsetB  = DIM*jnrB;
 393
 394             /* load j atom coordinates */
 395             /*     #if GEOMETRY_J == 'Particle'             */
 396             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 397                                               &jx0,&jy0,&jz0);
 398             /*     #elif GEOMETRY_J == 'Water3'             */
 399             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 400                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 401             /*     #elif GEOMETRY_J == 'Water4'             */
 402             /*         #if 0 in PARTICLES_J                 */
 403             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 404                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 405                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 406             /*         #else                                */
 407             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 408                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 409             /*         #endif                               */
 410             /*     #endif                                   */
 411             /* #else */
 412             jnrA             = jjnr[jidx];
 413             j_coord_offsetA  = DIM*jnrA;
 414
 415             /* load j atom coordinates */
 416             /*     #if GEOMETRY_J == 'Particle'             */
 417             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 418                                               &jx0,&jy0,&jz0);
 419             /*     #elif GEOMETRY_J == 'Water3'             */
 420             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 421                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 422             /*     #elif GEOMETRY_J == 'Water4'             */
 423             /*         #if 0 in PARTICLES_J                 */
 424             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 425                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 426                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 427             /*         #else                                */
 428             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 429                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 430             /*         #endif                               */
 431             /*     #endif                                   */
 432             /* #endif */
 433
 434             /* Calculate displacement vector */
 435             /* #for I,J in PAIRS_IJ */
 436             dx{I}{J}             = _mm_sub_pd(ix{I},jx{J});
 437             dy{I}{J}             = _mm_sub_pd(iy{I},jy{J});
 438             dz{I}{J}             = _mm_sub_pd(iz{I},jz{J});
 439             /*     #define INNERFLOPS INNERFLOPS+3 */
 440             /* #endfor */
 441
 442             /* Calculate squared distance and things based on it */
 443             /* #for I,J in PAIRS_IJ */
 444             rsq{I}{J}            = gmx_mm_calc_rsq_pd(dx{I}{J},dy{I}{J},dz{I}{J});
 445             /*     #define INNERFLOPS INNERFLOPS+5 */
 446             /* #endfor */
 447
 448             /* #for I,J in PAIRS_IJ */
 449             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 450             rinv{I}{J}           = gmx_mm_invsqrt_pd(rsq{I}{J});
 451             /*         #define INNERFLOPS INNERFLOPS+5 */
 452             /*     #endif */
 453             /* #endfor */
 454
 455             /* #for I,J in PAIRS_IJ */
 456             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 457             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 458             rinvsq{I}{J}         = gmx_mm_inv_pd(rsq{I}{J});
 459             /*             #define INNERFLOPS INNERFLOPS+4 */
 460             /*         #else */
 461             rinvsq{I}{J}         = _mm_mul_pd(rinv{I}{J},rinv{I}{J});
 462             /*             #define INNERFLOPS INNERFLOPS+1 */
 463             /*         #endif */
 464             /*     #endif */
 465             /* #endfor */
 466
 467             /* #if not 'Water' in GEOMETRY_J */
 468             /* Load parameters for j particles */
 469             /*     #for J in PARTICLES_ELEC_J */
 470             /*         #if ROUND =='Loop' */
 471             jq{J}              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+{J},charge+jnrB+{J});
 472             /*         #else */
 473             jq{J}              = _mm_load_sd(charge+jnrA+{J});
 474             /*         #endif */
 475             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 476             /*             #if ROUND =='Loop' */
 477             isaj{J}            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+{J},invsqrta+jnrB+{J});
 478             /*             #else */
 479             isaj{J}            = _mm_load_sd(invsqrta+jnrA+{J});
 480             /*             #endif */
 481             /*         #endif */
 482             /*     #endfor */
 483             /*     #for J in PARTICLES_VDW_J */
 484             vdwjidx{J}A        = 2*vdwtype[jnrA+{J}];
 485             /*         #if ROUND =='Loop' */
 486             vdwjidx{J}B        = 2*vdwtype[jnrB+{J}];
 487             /*         #endif */
 488             /*     #endfor */
 489             /* #endif */
 490
 491             /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_I */
 492             /*     #for J in PARTICLES_J */
 493             fjx{J}             = _mm_setzero_pd();
 494             fjy{J}             = _mm_setzero_pd();
 495             fjz{J}             = _mm_setzero_pd();
 496             /*     #endfor */
 497             /* #endif */
 498
 499             /* #for I,J in PAIRS_IJ */
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 506             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 507             if (gmx_mm_any_lt(rsq{I}{J},rcutoff2))
 508             {
 509                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 510             }
 511             /*         #endif */
 512             /*         #define INNERFLOPS INNERFLOPS+1 */
 513             /*     #endif */
 514
 515             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 516             r{I}{J}              = _mm_mul_pd(rsq{I}{J},rinv{I}{J});
 517              /*         #define INNERFLOPS INNERFLOPS+1 */
 518             /*     #endif */
 519
 520             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 521             /*     #if not 'Water' in GEOMETRY_J */
 522             /* Compute parameters for interactions between i and j atoms */
 523             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 524             qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 525             /*             #define INNERFLOPS INNERFLOPS+1 */
 526             /*         #endif */
 527             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 528             /*             #if ROUND == 'Loop' */
 529             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,
 530                                          vdwparam+vdwioffset{I}+vdwjidx{J}B,&c6_{I}{J},&c12_{I}{J});
 531             /*             #else */
 532             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,&c6_{I}{J},&c12_{I}{J});
 533             /*             #endif */
 534             /*         #endif */
 535             /*     #endif */
 536
 537             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 538             /* Calculate table index by multiplying r with table scale and truncate to integer */
 539             rt               = _mm_mul_pd(r{I}{J},vftabscale);
 540             vfitab           = _mm_cvttpd_epi32(rt);
 541             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 542             /*         #define INNERFLOPS INNERFLOPS+4                          */
 543             /*         #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW     */
 544             /*             ## 3 tables, 4 data per point: multiply index by 12 */
 545             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 546             /*         #elif 'Table' in KERNEL_ELEC                             */
 547             /*             ## 1 table, 4 data per point: multiply index by 4   */
 548             vfitab           = _mm_slli_epi32(vfitab,2);
 549             /*         #elif 'Table' in KERNEL_VDW                              */
 550             /*             ## 2 tables, 4 data per point: multiply index by 8  */
 551             vfitab           = _mm_slli_epi32(vfitab,3);
 552             /*         #endif                                                   */
 553             /*     #endif */
 554
 555             /*     ## ELECTROSTATIC INTERACTIONS */
 556             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 557
 558             /*         #if KERNEL_ELEC=='Coulomb' */
 559
 560             /* COULOMB ELECTROSTATICS */
 561             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 562             /*             #define INNERFLOPS INNERFLOPS+1 */
 563             /*             #if 'Force' in KERNEL_VF */
 564             felec            = _mm_mul_pd(velec,rinvsq{I}{J});
 565             /*                 #define INNERFLOPS INNERFLOPS+2 */
 566             /*             #endif */
 567
 568             /*         #elif KERNEL_ELEC=='ReactionField' */
 569
 570             /* REACTION-FIELD ELECTROSTATICS */
 571             /*             #if 'Potential' in KERNEL_VF */
 572             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_add_pd(rinv{I}{J},_mm_mul_pd(krf,rsq{I}{J})),crf));
 573             /*                 #define INNERFLOPS INNERFLOPS+4 */
 574             /*             #endif */
 575             /*             #if 'Force' in KERNEL_VF */
 576             felec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_mul_pd(rinv{I}{J},rinvsq{I}{J}),krf2));
 577             /*                 #define INNERFLOPS INNERFLOPS+3 */
 578             /*             #endif */
 579
 580             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 581
 582             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 583             isaprod          = _mm_mul_pd(isai{I},isaj{J});
 584             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq{I}{J},_mm_mul_pd(isaprod,gbinvepsdiff)));
 585             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 586             /*             #define INNERFLOPS INNERFLOPS+5 */
 587
 588             /* Calculate generalized born table index - this is a separate table from the normal one,
 589              * but we use the same procedure by multiplying r with scale and truncating to integer.
 590              */
 591             rt               = _mm_mul_pd(r{I}{J},gbscale);
 592             gbitab           = _mm_cvttpd_epi32(rt);
 593             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 594             gbitab           = _mm_slli_epi32(gbitab,2);
 595
 596             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 597             /*             #if ROUND == 'Loop' */
 598             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 599             /*             #else */
 600             F                = _mm_setzero_pd();
 601             /*             #endif */
 602             GMX_MM_TRANSPOSE2_PD(Y,F);
 603             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 604             /*             #if ROUND == 'Loop' */
 605             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 606             /*             #else */
 607             H                = _mm_setzero_pd();
 608             /*             #endif */
 609             GMX_MM_TRANSPOSE2_PD(G,H);
 610             Heps             = _mm_mul_pd(gbeps,H);
 611             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 612             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 613             vgb              = _mm_mul_pd(gbqqfactor,VV);
 614             /*             #define INNERFLOPS INNERFLOPS+10 */
 615
 616             /*             #if 'Force' in KERNEL_VF */
 617             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 618             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 619             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r{I}{J})));
 620             /*                 #if ROUND == 'Epilogue' */
 621             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 622             /*                 #endif */
 623             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 624             /*             #if ROUND == 'Loop' */
 625             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 626             /*             #else */
 627             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 628             /*             #endif */
 629             /*                 #define INNERFLOPS INNERFLOPS+13 */
 630             /*             #endif */
 631             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 632             /*                 #define INNERFLOPS INNERFLOPS+1 */
 633             /*             #if 'Force' in KERNEL_VF */
 634             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv{I}{J}),fgb),rinv{I}{J});
 635             /*                 #define INNERFLOPS INNERFLOPS+3 */
 636             /*             #endif */
 637
 638             /*         #elif KERNEL_ELEC=='Ewald' */
 639             /* EWALD ELECTROSTATICS */
 640
 641             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 642             ewrt             = _mm_mul_pd(r{I}{J},ewtabscale);
 643             ewitab           = _mm_cvttpd_epi32(ewrt);
 644             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 645             /*             #define INNERFLOPS INNERFLOPS+4 */
 646             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 647             ewitab           = _mm_slli_epi32(ewitab,2);
 648             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 649             /*                 #if ROUND == 'Loop' */
 650             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 651             /*                 #else */
 652             ewtabD           = _mm_setzero_pd();
 653             /*                 #endif */
 654             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 655             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 656             /*                 #if ROUND == 'Loop' */
 657             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 658             /*                 #else */
 659             ewtabFn          = _mm_setzero_pd();
 660             /*                 #endif */
 661             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 662             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 663             /*                 #define INNERFLOPS INNERFLOPS+2 */
 664             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 665             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 666             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_sub_pd(rinv{I}{J},sh_ewald),velec));
 667             /*                     #define INNERFLOPS INNERFLOPS+7 */
 668             /*                 #else */
 669             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 670             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(rinv{I}{J},velec));
 671             /*                     #define INNERFLOPS INNERFLOPS+6 */
 672             /*                 #endif */
 673             /*                 #if 'Force' in KERNEL_VF */
 674             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 675             /*                      #define INNERFLOPS INNERFLOPS+3 */
 676             /*                 #endif */
 677             /*             #elif KERNEL_VF=='Force' */
 678             /*                 #if ROUND == 'Loop' */
 679             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 680                                          &ewtabF,&ewtabFn);
 681             /*                 #else */
 682             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 683             /*                 #endif */
 684             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 685             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 686             /*                 #define INNERFLOPS INNERFLOPS+7 */
 687             /*             #endif */
 688
 689             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 690
 691             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 692             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 693             /*             #if ROUND == 'Loop' */
 694             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 695             /*             #else */
 696             F                = _mm_setzero_pd();
 697             /*             #endif */
 698             GMX_MM_TRANSPOSE2_PD(Y,F);
 699             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 700             /*             #if ROUND == 'Loop' */
 701             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 702             /*             #else */
 703             H                = _mm_setzero_pd();
 704             /*             #endif */
 705             GMX_MM_TRANSPOSE2_PD(G,H);
 706             Heps             = _mm_mul_pd(vfeps,H);
 707             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 708             /*             #define INNERFLOPS INNERFLOPS+4 */
 709             /*             #if 'Potential' in KERNEL_VF */
 710             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 711             velec            = _mm_mul_pd(qq{I}{J},VV);
 712             /*                 #define INNERFLOPS INNERFLOPS+3 */
 713             /*             #endif */
 714             /*             #if 'Force' in KERNEL_VF */
 715             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 716             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq{I}{J},FF),_mm_mul_pd(vftabscale,rinv{I}{J})));
 717             /*                 #define INNERFLOPS INNERFLOPS+7 */
 718             /*             #endif */
 719             /*         #endif */
 720             /*         ## End of check for electrostatics interaction forms */
 721             /*     #endif */
 722             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 723
 724             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 725
 726             /*         #if KERNEL_VDW=='LennardJones' */
 727
 728             /* LENNARD-JONES DISPERSION/REPULSION */
 729
 730             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
 731             /*             #define INNERFLOPS INNERFLOPS+2 */
 732             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 733             vvdw6            = _mm_mul_pd(c6_{I}{J},rinvsix);
 734             vvdw12           = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
 735             /*                 #define INNERFLOPS INNERFLOPS+3 */
 736             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 737             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_{I}{J},_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 738                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_{I}{J},sh_vdw_invrcut6)),one_sixth));
 739             /*                     #define INNERFLOPS INNERFLOPS+8 */
 740             /*                 #else */
 741             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 742             /*                     #define INNERFLOPS INNERFLOPS+3 */
 743             /*                 #endif */
 744             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 745             /*                 #if 'Force' in KERNEL_VF */
 746             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq{I}{J});
 747             /*                     #define INNERFLOPS INNERFLOPS+2 */
 748             /*                 #endif */
 749             /*             #elif KERNEL_VF=='Force' */
 750             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 751             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_{I}{J},rinvsix),c6_{I}{J}),_mm_mul_pd(rinvsix,rinvsq{I}{J}));
 752             /*                 #define INNERFLOPS INNERFLOPS+4 */
 753             /*             #endif */
 754
 755             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 756
 757             /* CUBIC SPLINE TABLE DISPERSION */
 758             /*             #if 'Table' in KERNEL_ELEC */
 759             vfitab           = _mm_add_epi32(vfitab,ifour);
 760             /*             #endif                     */
 761             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 762             /*             #if ROUND == 'Loop' */
 763             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 764             /*             #else */
 765             F                = _mm_setzero_pd();
 766             /*             #endif */
 767             GMX_MM_TRANSPOSE2_PD(Y,F);
 768             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 769             /*             #if ROUND == 'Loop' */
 770             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 771             /*             #else */
 772             H                = _mm_setzero_pd();
 773             /*             #endif */
 774             GMX_MM_TRANSPOSE2_PD(G,H);
 775             Heps             = _mm_mul_pd(vfeps,H);
 776             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 777             /*             #define INNERFLOPS INNERFLOPS+4 */
 778             /*             #if 'Potential' in KERNEL_VF */
 779             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 780             vvdw6            = _mm_mul_pd(c6_{I}{J},VV);
 781             /*                 #define INNERFLOPS INNERFLOPS+3 */
 782             /*             #endif */
 783             /*             #if 'Force' in KERNEL_VF */
 784             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 785             fvdw6            = _mm_mul_pd(c6_{I}{J},FF);
 786             /*                 #define INNERFLOPS INNERFLOPS+4 */
 787             /*             #endif */
 788
 789             /* CUBIC SPLINE TABLE REPULSION */
 790             vfitab           = _mm_add_epi32(vfitab,ifour);
 791             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 792             /*             #if ROUND == 'Loop' */
 793             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 794             /*             #else */
 795             F                = _mm_setzero_pd();
 796             /*             #endif */
 797             GMX_MM_TRANSPOSE2_PD(Y,F);
 798             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 799             /*             #if ROUND == 'Loop' */
 800             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 801             /*             #else */
 802             H                = _mm_setzero_pd();
 803             /*             #endif */
 804             GMX_MM_TRANSPOSE2_PD(G,H);
 805             Heps             = _mm_mul_pd(vfeps,H);
 806             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 807             /*             #define INNERFLOPS INNERFLOPS+4 */
 808             /*             #if 'Potential' in KERNEL_VF */
 809             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 810             vvdw12           = _mm_mul_pd(c12_{I}{J},VV);
 811             /*                 #define INNERFLOPS INNERFLOPS+3 */
 812             /*             #endif */
 813             /*             #if 'Force' in KERNEL_VF */
 814             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 815             fvdw12           = _mm_mul_pd(c12_{I}{J},FF);
 816             /*                 #define INNERFLOPS INNERFLOPS+5 */
 817             /*             #endif */
 818             /*             #if 'Potential' in KERNEL_VF */
 819             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 820             /*                 #define INNERFLOPS INNERFLOPS+1 */
 821             /*             #endif */
 822             /*             #if 'Force' in KERNEL_VF */
 823             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv{I}{J})));
 824             /*                 #define INNERFLOPS INNERFLOPS+4 */
 825             /*             #endif */
 826             /*         #endif */
 827             /*         ## End of check for vdw interaction forms */
 828             /*     #endif */
 829             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 830
 831             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 832             d                = _mm_sub_pd(r{I}{J},rswitch);
 833             d                = _mm_max_pd(d,_mm_setzero_pd());
 834             d2               = _mm_mul_pd(d,d);
 835             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 836             /*         #define INNERFLOPS INNERFLOPS+10 */
 837
 838             /*         #if 'Force' in KERNEL_VF */
 839             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 840             /*             #define INNERFLOPS INNERFLOPS+5 */
 841             /*         #endif */
 842
 843             /* Evaluate switch function */
 844             /*         #if 'Force' in KERNEL_VF */
 845             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 846             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 847             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(velec,dsw)) );
 848             /*                 #define INNERFLOPS INNERFLOPS+4 */
 849             /*             #endif */
 850             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 851             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(vvdw,dsw)) );
 852             /*                 #define INNERFLOPS INNERFLOPS+4 */
 853             /*             #endif */
 854             /*         #endif */
 855             /*         #if 'Potential' in KERNEL_VF */
 856             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 857             velec            = _mm_mul_pd(velec,sw);
 858             /*                 #define INNERFLOPS INNERFLOPS+1 */
 859             /*             #endif */
 860             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 861             vvdw             = _mm_mul_pd(vvdw,sw);
 862             /*                 #define INNERFLOPS INNERFLOPS+1 */
 863             /*             #endif */
 864             /*         #endif */
 865             /*     #endif */
 866             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 867             cutoff_mask      = _mm_cmplt_pd(rsq{I}{J},rcutoff2);
 868             /*         #define INNERFLOPS INNERFLOPS+1 */
 869             /*     #endif */
 870
 871             /*     #if 'Potential' in KERNEL_VF */
 872             /* Update potential sum for this i atom from the interaction with this j atom. */
 873             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 874             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 875             velec            = _mm_and_pd(velec,cutoff_mask);
 876             /*                 #define INNERFLOPS INNERFLOPS+1 */
 877             /*             #endif                                       */
 878             /*             #if ROUND == 'Epilogue' */
 879             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 880             /*             #endif */
 881             velecsum         = _mm_add_pd(velecsum,velec);
 882             /*             #define INNERFLOPS INNERFLOPS+1 */
 883             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 884             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 885             vgb              = _mm_and_pd(vgb,cutoff_mask);
 886             /*                 #define INNERFLOPS INNERFLOPS+1 */
 887             /*             #endif                                       */
 888             /*             #if ROUND == 'Epilogue' */
 889             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 890             /*             #endif */
 891             vgbsum           = _mm_add_pd(vgbsum,vgb);
 892             /*                 #define INNERFLOPS INNERFLOPS+1 */
 893             /*             #endif */
 894             /*         #endif */
 895             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 896             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 897             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 898             /*                 #define INNERFLOPS INNERFLOPS+1 */
 899             /*             #endif                                       */
 900             /*             #if ROUND == 'Epilogue' */
 901             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 902             /*             #endif */
 903             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 904             /*             #define INNERFLOPS INNERFLOPS+1 */
 905             /*         #endif */
 906             /*     #endif */
 907
 908             /*     #if 'Force' in KERNEL_VF */
 909
 910             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 911             fscal            = _mm_add_pd(felec,fvdw);
 912             /*             #define INNERFLOPS INNERFLOPS+1 */
 913             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 914             fscal            = felec;
 915             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 916             fscal            = fvdw;
 917             /*        #endif */
 918
 919             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 920             fscal            = _mm_and_pd(fscal,cutoff_mask);
 921             /*                 #define INNERFLOPS INNERFLOPS+1 */
 922             /*             #endif                                       */
 923
 924             /*             #if ROUND == 'Epilogue' */
 925             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 926             /*             #endif */
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm_mul_pd(fscal,dx{I}{J});
 930             ty               = _mm_mul_pd(fscal,dy{I}{J});
 931             tz               = _mm_mul_pd(fscal,dz{I}{J});
 932
 933             /* Update vectorial force */
 934             fix{I}             = _mm_add_pd(fix{I},tx);
 935             fiy{I}             = _mm_add_pd(fiy{I},ty);
 936             fiz{I}             = _mm_add_pd(fiz{I},tz);
 937             /*             #define INNERFLOPS INNERFLOPS+6 */
 938
 939             /* #if GEOMETRY_I == 'Particle'             */
 940             /*     #if ROUND == 'Loop' */
 941             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 942             /*     #else */
 943             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 944             /*     #endif */
 945             /*     #define INNERFLOPS INNERFLOPS+3      */
 946             /* #else                                    */
 947             fjx{J}             = _mm_add_pd(fjx{J},tx);
 948             fjy{J}             = _mm_add_pd(fjy{J},ty);
 949             fjz{J}             = _mm_add_pd(fjz{J},tz);
 950             /*     #define INNERFLOPS INNERFLOPS+3      */
 951             /* #endif                                   */
 952
 953             /*     #endif */
 954
 955             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 956             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
 957             {
 958                 /*     #endif */
 959             }
 960             /*     #endif */
 961             /*    ## End of check for the interaction being outside the cutoff */
 962
 963             /* #endfor */
 964             /* ## End of loop over i-j interaction pairs */
 965
 966             /* #if 'Water' in GEOMETRY_I and GEOMETRY_J == 'Particle' */
 967             /*     #if ROUND == 'Loop' */
 968             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 969             /*     #else */
 970             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 971             /*     #endif */
 972             /*     #define INNERFLOPS INNERFLOPS+3      */
 973             /* #elif GEOMETRY_J == 'Water3'             */
 974             /*     #if ROUND == 'Loop' */
 975             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 976             /*     #else */
 977             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 978             /*     #endif */
 979             /*     #define INNERFLOPS INNERFLOPS+9      */
 980             /* #elif GEOMETRY_J == 'Water4'             */
 981             /*     #if 0 in PARTICLES_J                 */
 982             /*         #if ROUND == 'Loop' */
 983             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 984             /*         #else */
 985             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 986             /*         #endif */
 987             /*         #define INNERFLOPS INNERFLOPS+12 */
 988             /*     #else                                */
 989             /*         #if ROUND == 'Loop' */
 990             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 991             /*         #else */
 992             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 993             /*         #endif */
 994             /*         #define INNERFLOPS INNERFLOPS+9  */
 995             /*     #endif                               */
 996             /* #endif                                   */
 997
 998             /* Inner loop uses {INNERFLOPS} flops */
 999         }
1000
1001         /* #endfor */
1002
1003         /* End of innermost loop */
1004
1005         /* #if 'Force' in KERNEL_VF */
1006         /*     #if GEOMETRY_I == 'Particle'            */
1007         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
1008                                               f+i_coord_offset,fshift+i_shift_offset);
1009         /*         #define OUTERFLOPS OUTERFLOPS+6     */
1010         /*     #elif GEOMETRY_I == 'Water3'            */
1011         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1012                                               f+i_coord_offset,fshift+i_shift_offset);
1013         /*         #define OUTERFLOPS OUTERFLOPS+18    */
1014         /*     #elif GEOMETRY_I == 'Water4'            */
1015         /*         #if 0 in PARTICLES_I                */
1016         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1017                                               f+i_coord_offset,fshift+i_shift_offset);
1018         /*             #define OUTERFLOPS OUTERFLOPS+24    */
1019         /*         #else                               */
1020         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1021                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1022         /*             #define OUTERFLOPS OUTERFLOPS+18    */
1023         /*         #endif                              */
1024         /*     #endif                                  */
1025         /* #endif                                      */
1026
1027         /* #if 'Potential' in KERNEL_VF */
1028         ggid                        = gid[iidx];
1029         /* Update potential energies */
1030         /*     #if KERNEL_ELEC != 'None' */
1031         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1032         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1033         /*     #endif */
1034         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
1035         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
1036         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1037         /*     #endif */
1038         /*     #if KERNEL_VDW != 'None' */
1039         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1040         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1041         /*     #endif */
1042         /* #endif */
1043         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
1044         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai{I},isai{I}));
1045         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
1046         /*     #endif */
1047
1048         /* Increment number of inner iterations */
1049         inneriter                  += j_index_end - j_index_start;
1050
1051         /* Outer loop uses {OUTERFLOPS} flops */
1052     }
1053
1054     /* Increment number of outer iterations */
1055     outeriter        += nri;
1056
1057     /* Update outer/inner flops */
1058     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
1059     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
1060     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
1061     /* #if GEOMETRY_I == 'Water3'            */
1062     /*     #define ISUFFIX '_W3'             */
1063     /* #elif GEOMETRY_I == 'Water4'          */
1064     /*     #define ISUFFIX '_W4'             */
1065     /* #else                                 */
1066     /*     #define ISUFFIX ''                */
1067     /* #endif                                */
1068     /* #if GEOMETRY_J == 'Water3'            */
1069     /*     #define JSUFFIX 'W3'              */
1070     /* #elif GEOMETRY_J == 'Water4'          */
1071     /*     #define JSUFFIX 'W4'              */
1072     /* #else                                 */
1073     /*     #define JSUFFIX ''                */
1074     /* #endif                                */
1075     /* #if 'PotentialAndForce' in KERNEL_VF  */
1076     /*     #define VFSUFFIX  '_VF'           */
1077     /* #elif 'Potential' in KERNEL_VF        */
1078     /*     #define VFSUFFIX '_V'             */
1079     /* #else                                 */
1080     /*     #define VFSUFFIX '_F'             */
1081     /* #endif                                */
1082
1083     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
1084     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1085     /* #elif KERNEL_ELEC != 'None' */
1086     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1087     /* #else */
1088     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1089     /* #endif  */
1090 }