src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_template_avx_128_fma_double.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,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
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  21  * License along with GROMACS; if not, see
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  24  *
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  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
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  35  */
  36 #error This file must be processed with the Gromacs pre-preprocessor
  37 /* #endif */
  38 /* #if INCLUDE_HEADER */
  39 #include "config.h"
  40
  41 #include <math.h>
  42
  43 #include "../nb_kernel.h"
  44 #include "gromacs/legacyheaders/types/simple.h"
  45 #include "gromacs/math/vec.h"
  46 #include "gromacs/legacyheaders/nrnb.h"
  47
  48 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  49 #include "kernelutil_x86_avx_128_fma_double.h"
  50 /* #endif */
  51
  52 /* ## List of variables set by the generating script:                                    */
  53 /* ##                                                                                    */
  54 /* ## Setttings that apply to the entire kernel:                                         */
  55 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  56 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  57 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  58 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  59 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  60 /* ##                                                                                    */
  61 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  62 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  63 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  64 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  65 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  66 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  67 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  68 /* ##                                                                                    */
  69 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  70 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  71 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  72 /* ##                        do not have interactions with particles without vdw, and    */
  73 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  74 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  75 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  76 /* ##                        defining properties/flags of this interaction. Examples     */
  77 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  78 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  79 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  80 /* ##                        decide if the force/potential should be modified. This way  */
  81 /* ##                        we only calculate values absolutely needed for each case.   */
  82
  83 /* ## Calculate the size and offset for (merged/interleaved) table data */
  84
  85 /*
  86  * Gromacs nonbonded kernel:   {KERNEL_NAME}
  87  * Electrostatics interaction: {KERNEL_ELEC}
  88  * VdW interaction:            {KERNEL_VDW}
  89  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
  90  * Calculate force/pot:        {KERNEL_VF}
  91  */
  92 void
  93 {KERNEL_NAME}
  94                     (t_nblist                    * gmx_restrict       nlist,
  95                      rvec                        * gmx_restrict          xx,
  96                      rvec                        * gmx_restrict          ff,
  97                      t_forcerec                  * gmx_restrict          fr,
  98                      t_mdatoms                   * gmx_restrict     mdatoms,
  99                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 100                      t_nrnb                      * gmx_restrict        nrnb)
 101 {
 102     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 103     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 104     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 105      * just 0 for non-waters.
 106      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 107      * jnr indices corresponding to data put in the four positions in the SIMD register.
 108      */
 109     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 110     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 111     int              jnrA,jnrB;
 112     int              j_coord_offsetA,j_coord_offsetB;
 113     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 114     real             rcutoff_scalar;
 115     real             *shiftvec,*fshift,*x,*f;
 116     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 117     /* #for I in PARTICLES_I */
 118     int              vdwioffset{I};
 119     __m128d          ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 120     /* #endfor */
 121     /* #for J in PARTICLES_J */
 122     int              vdwjidx{J}A,vdwjidx{J}B;
 123     __m128d          jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 124     /* #endfor */
 125     /* #for I,J in PAIRS_IJ */
 126     __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};
 127     /* #endfor */
 128     /* #if KERNEL_ELEC != 'None' */
 129     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 130     real             *charge;
 131     /* #endif */
 132     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 133     __m128i          gbitab;
 134     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 135     __m128d          minushalf = _mm_set1_pd(-0.5);
 136     real             *invsqrta,*dvda,*gbtab;
 137     /* #endif */
 138     /* #if KERNEL_VDW != 'None' */
 139     int              nvdwtype;
 140     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 141     int              *vdwtype;
 142     real             *vdwparam;
 143     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 144     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 145     /* #endif */
 146     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 147     __m128i          vfitab;
 148     __m128i          ifour       = _mm_set1_epi32(4);
 149     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 150     real             *vftab;
 151     /* #endif */
 152     /* #if 'LJEwald' in KERNEL_VDW */
 153     /* #for I,J in PAIRS_IJ */
 154     __m128d           c6grid_{I}{J};
 155     /* #endfor */
 156     real             *vdwgridparam;
 157     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 158     __m128d           one_half  = _mm_set1_pd(0.5);
 159     __m128d           minus_one = _mm_set1_pd(-1.0);
 160     /* #endif */
 161     /* #if 'Ewald' in KERNEL_ELEC */
 162     __m128i          ewitab;
 163     __m128d          ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 164     real             *ewtab;
 165     /* #endif */
 166     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 167     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 168     real             rswitch_scalar,d_scalar;
 169     /* #endif */
 170     __m128d          dummy_mask,cutoff_mask;
 171     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 172     __m128d          one     = _mm_set1_pd(1.0);
 173     __m128d          two     = _mm_set1_pd(2.0);
 174     x                = xx[0];
 175     f                = ff[0];
 176
 177     nri              = nlist->nri;
 178     iinr             = nlist->iinr;
 179     jindex           = nlist->jindex;
 180     jjnr             = nlist->jjnr;
 181     shiftidx         = nlist->shift;
 182     gid              = nlist->gid;
 183     shiftvec         = fr->shift_vec[0];
 184     fshift           = fr->fshift[0];
 185     /* #if KERNEL_ELEC != 'None' */
 186     facel            = _mm_set1_pd(fr->epsfac);
 187     charge           = mdatoms->chargeA;
 188     /*     #if 'ReactionField' in KERNEL_ELEC */
 189     krf              = _mm_set1_pd(fr->ic->k_rf);
 190     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 191     crf              = _mm_set1_pd(fr->ic->c_rf);
 192     /*     #endif */
 193     /* #endif */
 194     /* #if KERNEL_VDW != 'None' */
 195     nvdwtype         = fr->ntype;
 196     vdwparam         = fr->nbfp;
 197     vdwtype          = mdatoms->typeA;
 198     /* #endif */
 199     /* #if 'LJEwald' in KERNEL_VDW */
 200     vdwgridparam     = fr->ljpme_c6grid;
 201     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 202     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 203     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 204     /* #endif */
 205
 206     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 207     vftab            = kernel_data->table_elec_vdw->data;
 208     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 209     /* #elif 'Table' in KERNEL_ELEC */
 210     vftab            = kernel_data->table_elec->data;
 211     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 212     /* #elif 'Table' in KERNEL_VDW */
 213     vftab            = kernel_data->table_vdw->data;
 214     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 215     /* #endif */
 216
 217     /* #if 'Ewald' in KERNEL_ELEC */
 218     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 219     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 220     ewtab            = fr->ic->tabq_coul_F;
 221     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 222     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 223     /*     #else */
 224     ewtab            = fr->ic->tabq_coul_FDV0;
 225     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 226     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 227      /*     #endif */
 228     /* #endif */
 229
 230     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 231     invsqrta         = fr->invsqrta;
 232     dvda             = fr->dvda;
 233     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 234     gbtab            = fr->gbtab.data;
 235     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 236     /* #endif */
 237
 238     /* #if 'Water' in GEOMETRY_I */
 239     /* Setup water-specific parameters */
 240     inr              = nlist->iinr[0];
 241     /*     #for I in PARTICLES_ELEC_I */
 242     iq{I}              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+{I}]));
 243     /*     #endfor */
 244     /*     #for I in PARTICLES_VDW_I */
 245     vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 246     /*     #endfor */
 247     /* #endif */
 248
 249     /* #if 'Water' in GEOMETRY_J */
 250     /*     #for J in PARTICLES_ELEC_J */
 251     jq{J}              = _mm_set1_pd(charge[inr+{J}]);
 252     /*     #endfor */
 253     /*     #for J in PARTICLES_VDW_J */
 254     vdwjidx{J}A        = 2*vdwtype[inr+{J}];
 255     /*     #endfor */
 256     /*     #for I,J in PAIRS_IJ */
 257     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 258     qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 259     /*         #endif */
 260     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 261     /*             #if 'LJEwald' in KERNEL_VDW */
 262     c6_{I}{J}            = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
 263     c12_{I}{J}           = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
 264     c6grid_{I}{J}        = _mm_set1_pd(vdwgridparam[vdwioffset{I}+vdwjidx{J}A]);
 265     /*             #else */
 266     c6_{I}{J}            = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
 267     c12_{I}{J}           = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
 268     /*             #endif */
 269     /*         #endif */
 270     /*     #endfor */
 271     /* #endif */
 272
 273     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 274     /*     #if KERNEL_ELEC!='None' */
 275     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 276     rcutoff_scalar   = fr->rcoulomb;
 277     /*     #else */
 278     rcutoff_scalar   = fr->rvdw;
 279     /*     #endif */
 280     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 281     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 282     /* #endif */
 283
 284     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 285     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 286     rvdw             = _mm_set1_pd(fr->rvdw);
 287     /* #endif */
 288
 289     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 290     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 291     rswitch_scalar   = fr->rcoulomb_switch;
 292     rswitch          = _mm_set1_pd(rswitch_scalar);
 293     /*     #else */
 294     rswitch_scalar   = fr->rvdw_switch;
 295     rswitch          = _mm_set1_pd(rswitch_scalar);
 296     /*     #endif */
 297     /* Setup switch parameters */
 298     d_scalar         = rcutoff_scalar-rswitch_scalar;
 299     d                = _mm_set1_pd(d_scalar);
 300     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 301     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 302     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 303     /*     #if 'Force' in KERNEL_VF */
 304     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 305     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 306     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 307     /*     #endif */
 308     /* #endif */
 309
 310     /* Avoid stupid compiler warnings */
 311     jnrA = jnrB = 0;
 312     j_coord_offsetA = 0;
 313     j_coord_offsetB = 0;
 314
 315     /* ## Keep track of the floating point operations we issue for reporting! */
 316     /* #define OUTERFLOPS 0 */
 317     outeriter        = 0;
 318     inneriter        = 0;
 319
 320     /* Start outer loop over neighborlists */
 321     for(iidx=0; iidx<nri; iidx++)
 322     {
 323         /* Load shift vector for this list */
 324         i_shift_offset   = DIM*shiftidx[iidx];
 325
 326         /* Load limits for loop over neighbors */
 327         j_index_start    = jindex[iidx];
 328         j_index_end      = jindex[iidx+1];
 329
 330         /* Get outer coordinate index */
 331         inr              = iinr[iidx];
 332         i_coord_offset   = DIM*inr;
 333
 334         /* Load i particle coords and add shift vector */
 335         /* #if GEOMETRY_I == 'Particle' */
 336         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 337         /* #elif GEOMETRY_I == 'Water3' */
 338         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 339                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 340         /* #elif GEOMETRY_I == 'Water4' */
 341         /*     #if 0 in PARTICLES_I                 */
 342         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 343                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 344         /*     #else                                */
 345         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 346                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 347         /*     #endif                               */
 348         /* #endif                                   */
 349
 350         /* #if 'Force' in KERNEL_VF */
 351         /*     #for I in PARTICLES_I */
 352         fix{I}             = _mm_setzero_pd();
 353         fiy{I}             = _mm_setzero_pd();
 354         fiz{I}             = _mm_setzero_pd();
 355         /*     #endfor */
 356         /* #endif */
 357
 358         /* ## For water we already preloaded parameters at the start of the kernel */
 359         /* #if not 'Water' in GEOMETRY_I */
 360         /* Load parameters for i particles */
 361         /*     #for I in PARTICLES_ELEC_I */
 362         iq{I}              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+{I}));
 363         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 364         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 365         isai{I}            = _mm_load1_pd(invsqrta+inr+{I});
 366         /*         #endif */
 367         /*     #endfor */
 368         /*     #for I in PARTICLES_VDW_I */
 369         vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 370         /*     #endfor */
 371         /* #endif */
 372
 373         /* #if 'Potential' in KERNEL_VF */
 374         /* Reset potential sums */
 375         /*     #if KERNEL_ELEC != 'None' */
 376         velecsum         = _mm_setzero_pd();
 377         /*     #endif */
 378         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 379         vgbsum           = _mm_setzero_pd();
 380         /*     #endif */
 381         /*     #if KERNEL_VDW != 'None' */
 382         vvdwsum          = _mm_setzero_pd();
 383         /*     #endif */
 384         /* #endif */
 385         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 386         dvdasum          = _mm_setzero_pd();
 387         /*     #endif */
 388
 389         /* #for ROUND in ['Loop','Epilogue'] */
 390
 391         /* #if ROUND =='Loop' */
 392         /* Start inner kernel loop */
 393         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 394         {
 395         /* ## First round is normal loop (next statement resets indentation) */
 396         /*     #if 0 */
 397         }
 398         /*     #endif */
 399         /* #else */
 400         if(jidx<j_index_end)
 401         {
 402         /* ## Second round is epilogue */
 403         /* #endif */
 404         /* #define INNERFLOPS 0 */
 405
 406             /* #if ROUND =='Loop' */
 407             /* Get j neighbor index, and coordinate index */
 408             jnrA             = jjnr[jidx];
 409             jnrB             = jjnr[jidx+1];
 410             j_coord_offsetA  = DIM*jnrA;
 411             j_coord_offsetB  = DIM*jnrB;
 412
 413             /* load j atom coordinates */
 414             /*     #if GEOMETRY_J == 'Particle'             */
 415             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 416                                               &jx0,&jy0,&jz0);
 417             /*     #elif GEOMETRY_J == 'Water3'             */
 418             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 419                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 420             /*     #elif GEOMETRY_J == 'Water4'             */
 421             /*         #if 0 in PARTICLES_J                 */
 422             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 423                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 424                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 425             /*         #else                                */
 426             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 427                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 428             /*         #endif                               */
 429             /*     #endif                                   */
 430             /* #else */
 431             jnrA             = jjnr[jidx];
 432             j_coord_offsetA  = DIM*jnrA;
 433
 434             /* load j atom coordinates */
 435             /*     #if GEOMETRY_J == 'Particle'             */
 436             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 437                                               &jx0,&jy0,&jz0);
 438             /*     #elif GEOMETRY_J == 'Water3'             */
 439             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 440                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 441             /*     #elif GEOMETRY_J == 'Water4'             */
 442             /*         #if 0 in PARTICLES_J                 */
 443             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 444                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 445                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 446             /*         #else                                */
 447             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 448                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 449             /*         #endif                               */
 450             /*     #endif                                   */
 451             /* #endif */
 452
 453             /* Calculate displacement vector */
 454             /* #for I,J in PAIRS_IJ */
 455             dx{I}{J}             = _mm_sub_pd(ix{I},jx{J});
 456             dy{I}{J}             = _mm_sub_pd(iy{I},jy{J});
 457             dz{I}{J}             = _mm_sub_pd(iz{I},jz{J});
 458             /*     #define INNERFLOPS INNERFLOPS+3 */
 459             /* #endfor */
 460
 461             /* Calculate squared distance and things based on it */
 462             /* #for I,J in PAIRS_IJ */
 463             rsq{I}{J}            = gmx_mm_calc_rsq_pd(dx{I}{J},dy{I}{J},dz{I}{J});
 464             /*     #define INNERFLOPS INNERFLOPS+5 */
 465             /* #endfor */
 466
 467             /* #for I,J in PAIRS_IJ */
 468             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 469             rinv{I}{J}           = gmx_mm_invsqrt_pd(rsq{I}{J});
 470             /*         #define INNERFLOPS INNERFLOPS+5 */
 471             /*     #endif */
 472             /* #endfor */
 473
 474             /* #for I,J in PAIRS_IJ */
 475             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 476             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 477             rinvsq{I}{J}         = gmx_mm_inv_pd(rsq{I}{J});
 478             /*             #define INNERFLOPS INNERFLOPS+4 */
 479             /*         #else */
 480             rinvsq{I}{J}         = _mm_mul_pd(rinv{I}{J},rinv{I}{J});
 481             /*             #define INNERFLOPS INNERFLOPS+1 */
 482             /*         #endif */
 483             /*     #endif */
 484             /* #endfor */
 485
 486             /* #if not 'Water' in GEOMETRY_J */
 487             /* Load parameters for j particles */
 488             /*     #for J in PARTICLES_ELEC_J */
 489             /*         #if ROUND =='Loop' */
 490             jq{J}              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+{J},charge+jnrB+{J});
 491             /*         #else */
 492             jq{J}              = _mm_load_sd(charge+jnrA+{J});
 493             /*         #endif */
 494             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 495             /*             #if ROUND =='Loop' */
 496             isaj{J}            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+{J},invsqrta+jnrB+{J});
 497             /*             #else */
 498             isaj{J}            = _mm_load_sd(invsqrta+jnrA+{J});
 499             /*             #endif */
 500             /*         #endif */
 501             /*     #endfor */
 502             /*     #for J in PARTICLES_VDW_J */
 503             vdwjidx{J}A        = 2*vdwtype[jnrA+{J}];
 504             /*         #if ROUND =='Loop' */
 505             vdwjidx{J}B        = 2*vdwtype[jnrB+{J}];
 506             /*         #endif */
 507             /*     #endfor */
 508             /* #endif */
 509
 510             /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_I */
 511             /*     #for J in PARTICLES_J */
 512             fjx{J}             = _mm_setzero_pd();
 513             fjy{J}             = _mm_setzero_pd();
 514             fjz{J}             = _mm_setzero_pd();
 515             /*     #endfor */
 516             /* #endif */
 517
 518             /* #for I,J in PAIRS_IJ */
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 525             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 526             if (gmx_mm_any_lt(rsq{I}{J},rcutoff2))
 527             {
 528                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 529             }
 530             /*         #endif */
 531             /*         #define INNERFLOPS INNERFLOPS+1 */
 532             /*     #endif */
 533
 534             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 535             r{I}{J}              = _mm_mul_pd(rsq{I}{J},rinv{I}{J});
 536              /*         #define INNERFLOPS INNERFLOPS+1 */
 537             /*     #endif */
 538
 539             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 540             /*     #if not 'Water' in GEOMETRY_J */
 541             /* Compute parameters for interactions between i and j atoms */
 542             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 543             qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 544             /*             #define INNERFLOPS INNERFLOPS+1 */
 545             /*         #endif */
 546             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 547             /*             #if ROUND == 'Loop' */
 548             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,
 549                                          vdwparam+vdwioffset{I}+vdwjidx{J}B,&c6_{I}{J},&c12_{I}{J});
 550             /*                 #if 'LJEwald' in KERNEL_VDW */
 551             c6grid_{I}{J}       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset{I}+vdwjidx{J}A,
 552                                                                vdwgridparam+vdwioffset{I}+vdwjidx{J}B);
 553             /*                 #endif */
 554             /*             #else */
 555             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,&c6_{I}{J},&c12_{I}{J});
 556             /*                 #if 'LJEwald' in KERNEL_VDW */
 557             c6grid_{I}{J}       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset{I}+vdwjidx{J}A);
 558             /*                 #endif */
 559             /*             #endif */
 560             /*         #endif */
 561             /*     #endif */
 562
 563             /*     #if 'table' in INTERACTION_FLAGS[I][J] */
 564             /* Calculate table index by multiplying r with table scale and truncate to integer */
 565             rt               = _mm_mul_pd(r{I}{J},vftabscale);
 566             vfitab           = _mm_cvttpd_epi32(rt);
 567 #ifdef __XOP__
 568             vfeps            = _mm_frcz_pd(rt);
 569 #else
 570             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 571 #endif
 572             twovfeps         = _mm_add_pd(vfeps,vfeps);
 573             /*         #define INNERFLOPS INNERFLOPS+4                          */
 574             /*         #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW     */
 575             /*             ## 3 tables, 4 data per point: multiply index by 12 */
 576             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 577             /*         #elif 'Table' in KERNEL_ELEC                             */
 578             /*             ## 1 table, 4 data per point: multiply index by 4   */
 579             vfitab           = _mm_slli_epi32(vfitab,2);
 580             /*         #elif 'Table' in KERNEL_VDW                              */
 581             /*             ## 2 tables, 4 data per point: multiply index by 8  */
 582             vfitab           = _mm_slli_epi32(vfitab,3);
 583             /*         #endif                                                   */
 584             /*     #endif */
 585
 586             /*     ## ELECTROSTATIC INTERACTIONS */
 587             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 588
 589             /*         #if KERNEL_ELEC=='Coulomb' */
 590
 591             /* COULOMB ELECTROSTATICS */
 592             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 593             /*             #define INNERFLOPS INNERFLOPS+1 */
 594             /*             #if 'Force' in KERNEL_VF */
 595             felec            = _mm_mul_pd(velec,rinvsq{I}{J});
 596             /*                 #define INNERFLOPS INNERFLOPS+2 */
 597             /*             #endif */
 598
 599             /*         #elif KERNEL_ELEC=='ReactionField' */
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             /*             #if 'Potential' in KERNEL_VF */
 603             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_macc_pd(krf,rsq{I}{J},rinv{I}{J}),crf));
 604             /*                 #define INNERFLOPS INNERFLOPS+4 */
 605             /*             #endif */
 606             /*             #if 'Force' in KERNEL_VF */
 607             felec            = _mm_mul_pd(qq{I}{J},_mm_msub_pd(rinv{I}{J},rinvsq{I}{J},krf2));
 608             /*                 #define INNERFLOPS INNERFLOPS+3 */
 609             /*             #endif */
 610
 611             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 612
 613             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 614             isaprod          = _mm_mul_pd(isai{I},isaj{J});
 615             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq{I}{J},_mm_mul_pd(isaprod,gbinvepsdiff)));
 616             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 617             /*             #define INNERFLOPS INNERFLOPS+5 */
 618
 619             /* Calculate generalized born table index - this is a separate table from the normal one,
 620              * but we use the same procedure by multiplying r with scale and truncating to integer.
 621              */
 622             rt               = _mm_mul_pd(r{I}{J},gbscale);
 623             gbitab           = _mm_cvttpd_epi32(rt);
 624 #ifdef __XOP__
 625             gbeps            = _mm_frcz_pd(rt);
 626 #else
 627             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 628 #endif
 629             gbitab           = _mm_slli_epi32(gbitab,2);
 630
 631             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 632             /*             #if ROUND == 'Loop' */
 633             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 634             /*             #else */
 635             F                = _mm_setzero_pd();
 636             /*             #endif */
 637             GMX_MM_TRANSPOSE2_PD(Y,F);
 638             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 639             /*             #if ROUND == 'Loop' */
 640             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 641             /*             #else */
 642             H                = _mm_setzero_pd();
 643             /*             #endif */
 644             GMX_MM_TRANSPOSE2_PD(G,H);
 645             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 646             VV               = _mm_macc_pd(gbeps,Fp,Y);
 647             vgb              = _mm_mul_pd(gbqqfactor,VV);
 648             /*             #define INNERFLOPS INNERFLOPS+10 */
 649
 650             /*             #if 'Force' in KERNEL_VF */
 651             twogbeps         = _mm_add_pd(gbeps,gbeps);
 652             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 653             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 654             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r{I}{J},vgb));
 655             /*                 #if ROUND == 'Epilogue' */
 656             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 657             /*                 #endif */
 658             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 659             /*             #if ROUND == 'Loop' */
 660             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 661             /*             #else */
 662             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 663             /*             #endif */
 664             /*                 #define INNERFLOPS INNERFLOPS+13 */
 665             /*             #endif */
 666             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 667             /*                 #define INNERFLOPS INNERFLOPS+1 */
 668             /*             #if 'Force' in KERNEL_VF */
 669             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv{I}{J},fgb),rinv{I}{J});
 670             /*                 #define INNERFLOPS INNERFLOPS+3 */
 671             /*             #endif */
 672
 673             /*         #elif KERNEL_ELEC=='Ewald' */
 674             /* EWALD ELECTROSTATICS */
 675
 676             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 677             ewrt             = _mm_mul_pd(r{I}{J},ewtabscale);
 678             ewitab           = _mm_cvttpd_epi32(ewrt);
 679 #ifdef __XOP__
 680             eweps            = _mm_frcz_pd(ewrt);
 681 #else
 682             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 683 #endif
 684             twoeweps         = _mm_add_pd(eweps,eweps);
 685             /*             #define INNERFLOPS INNERFLOPS+4 */
 686             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 687             ewitab           = _mm_slli_epi32(ewitab,2);
 688             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 689             /*                 #if ROUND == 'Loop' */
 690             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 691             /*                 #else */
 692             ewtabD           = _mm_setzero_pd();
 693             /*                 #endif */
 694             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 695             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 696             /*                 #if ROUND == 'Loop' */
 697             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 698             /*                 #else */
 699             ewtabFn          = _mm_setzero_pd();
 700             /*                 #endif */
 701             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 702             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 703             /*                 #define INNERFLOPS INNERFLOPS+2 */
 704             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 705             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 706             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_sub_pd(rinv{I}{J},sh_ewald),velec));
 707             /*                     #define INNERFLOPS INNERFLOPS+7 */
 708             /*                 #else */
 709             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 710             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(rinv{I}{J},velec));
 711             /*                     #define INNERFLOPS INNERFLOPS+6 */
 712             /*                 #endif */
 713             /*                 #if 'Force' in KERNEL_VF */
 714             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 715             /*                      #define INNERFLOPS INNERFLOPS+3 */
 716             /*                 #endif */
 717             /*             #elif KERNEL_VF=='Force' */
 718             /*                 #if ROUND == 'Loop' */
 719             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
 720                                          &ewtabF,&ewtabFn);
 721             /*                 #else */
 722             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 723             /*                 #endif */
 724             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
 725             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 726             /*                 #define INNERFLOPS INNERFLOPS+7 */
 727             /*             #endif */
 728
 729             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 730
 731             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 732             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 733             /*             #if ROUND == 'Loop' */
 734             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 735             /*             #else */
 736             F                = _mm_setzero_pd();
 737             /*             #endif */
 738             GMX_MM_TRANSPOSE2_PD(Y,F);
 739             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 740             /*             #if ROUND == 'Loop' */
 741             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 742             /*             #else */
 743             H                = _mm_setzero_pd();
 744             /*             #endif */
 745             GMX_MM_TRANSPOSE2_PD(G,H);
 746             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 747             /*             #define INNERFLOPS INNERFLOPS+4 */
 748             /*             #if 'Potential' in KERNEL_VF */
 749             VV               = _mm_macc_pd(vfeps,Fp,Y);
 750             velec            = _mm_mul_pd(qq{I}{J},VV);
 751             /*                 #define INNERFLOPS INNERFLOPS+3 */
 752             /*             #endif */
 753             /*             #if 'Force' in KERNEL_VF */
 754             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 755             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq{I}{J},FF),_mm_mul_pd(vftabscale,rinv{I}{J})));
 756             /*                 #define INNERFLOPS INNERFLOPS+7 */
 757             /*             #endif */
 758             /*         #endif */
 759             /*         ## End of check for electrostatics interaction forms */
 760             /*     #endif */
 761             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 762
 763             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 764
 765             /*         #if KERNEL_VDW=='LennardJones' */
 766
 767             /* LENNARD-JONES DISPERSION/REPULSION */
 768
 769             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
 770             /*             #define INNERFLOPS INNERFLOPS+2 */
 771             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 772             vvdw6            = _mm_mul_pd(c6_{I}{J},rinvsix);
 773             vvdw12           = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
 774             /*                 #define INNERFLOPS INNERFLOPS+3 */
 775             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 776             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_{I}{J},_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 777                                            _mm_mul_pd(_mm_nmacc_pd( c6_{I}{J},sh_vdw_invrcut6,vvdw6),one_sixth));
 778             /*                     #define INNERFLOPS INNERFLOPS+8 */
 779             /*                 #else */
 780             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 781             /*                     #define INNERFLOPS INNERFLOPS+3 */
 782             /*                 #endif */
 783             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 784             /*                 #if 'Force' in KERNEL_VF */
 785             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq{I}{J});
 786             /*                     #define INNERFLOPS INNERFLOPS+2 */
 787             /*                 #endif */
 788             /*             #elif KERNEL_VF=='Force' */
 789             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 790             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_{I}{J},rinvsix,c6_{I}{J}),_mm_mul_pd(rinvsix,rinvsq{I}{J}));
 791             /*                 #define INNERFLOPS INNERFLOPS+4 */
 792             /*             #endif */
 793
 794             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 795
 796             /* CUBIC SPLINE TABLE DISPERSION */
 797             /*             #if 'Table' in KERNEL_ELEC */
 798             vfitab           = _mm_add_epi32(vfitab,ifour);
 799             /*             #endif                     */
 800             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 801             /*             #if ROUND == 'Loop' */
 802             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 803             /*             #else */
 804             F                = _mm_setzero_pd();
 805             /*             #endif */
 806             GMX_MM_TRANSPOSE2_PD(Y,F);
 807             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 808             /*             #if ROUND == 'Loop' */
 809             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 810             /*             #else */
 811             H                = _mm_setzero_pd();
 812             /*             #endif */
 813             GMX_MM_TRANSPOSE2_PD(G,H);
 814             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 815             /*             #define INNERFLOPS INNERFLOPS+4 */
 816             /*             #if 'Potential' in KERNEL_VF */
 817             VV               = _mm_macc_pd(vfeps,Fp,Y);
 818             vvdw6            = _mm_mul_pd(c6_{I}{J},VV);
 819             /*                 #define INNERFLOPS INNERFLOPS+3 */
 820             /*             #endif */
 821             /*             #if 'Force' in KERNEL_VF */
 822             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 823             fvdw6            = _mm_mul_pd(c6_{I}{J},FF);
 824             /*                 #define INNERFLOPS INNERFLOPS+4 */
 825             /*             #endif */
 826
 827             /* CUBIC SPLINE TABLE REPULSION */
 828             vfitab           = _mm_add_epi32(vfitab,ifour);
 829             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 830             /*             #if ROUND == 'Loop' */
 831             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 832             /*             #else */
 833             F                = _mm_setzero_pd();
 834             /*             #endif */
 835             GMX_MM_TRANSPOSE2_PD(Y,F);
 836             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 837             /*             #if ROUND == 'Loop' */
 838             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 839             /*             #else */
 840             H                = _mm_setzero_pd();
 841             /*             #endif */
 842             GMX_MM_TRANSPOSE2_PD(G,H);
 843             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 844             /*             #define INNERFLOPS INNERFLOPS+4 */
 845             /*             #if 'Potential' in KERNEL_VF */
 846             VV               = _mm_macc_pd(vfeps,Fp,Y);
 847             vvdw12           = _mm_mul_pd(c12_{I}{J},VV);
 848             /*                 #define INNERFLOPS INNERFLOPS+3 */
 849             /*             #endif */
 850             /*             #if 'Force' in KERNEL_VF */
 851             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 852             fvdw12           = _mm_mul_pd(c12_{I}{J},FF);
 853             /*                 #define INNERFLOPS INNERFLOPS+5 */
 854             /*             #endif */
 855             /*             #if 'Potential' in KERNEL_VF */
 856             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 857             /*                 #define INNERFLOPS INNERFLOPS+1 */
 858             /*             #endif */
 859             /*             #if 'Force' in KERNEL_VF */
 860             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv{I}{J})));
 861             /*                 #define INNERFLOPS INNERFLOPS+4 */
 862             /*             #endif */
 863
 864             /*         #elif KERNEL_VDW=='LJEwald' */
 865
 866             /* Analytical LJ-PME */
 867             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
 868             ewcljrsq         = _mm_mul_pd(ewclj2,rsq{I}{J});
 869             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 870             exponent         = gmx_simd_exp_d(ewcljrsq);
 871             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 872             poly             = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
 873             /*                 #define INNERFLOPS INNERFLOPS+10 */
 874             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 875             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 876             vvdw6            = _mm_mul_pd(_mm_macc_pd(-c6grid_{I}{J},_mm_sub_pd(one,poly),c6_{I}{J}),rinvsix);
 877             vvdw12           = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
 878             /*                     #define INNERFLOPS INNERFLOPS+5 */
 879             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 880             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_{I}{J},_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 881                                _mm_mul_pd(_mm_sub_pd(vvdw6,_mm_macc_pd(c6grid_{I}{J},sh_lj_ewald,_mm_mul_pd(c6_{I}{J},sh_vdw_invrcut6))),one_sixth));
 882             /*                     #define INNERFLOPS INNERFLOPS+6 */
 883             /*                 #else */
 884             vvdw             = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
 885             /*                     #define INNERFLOPS INNERFLOPS+2 */
 886             /*                 #endif */
 887             /*                  ## Check for force inside potential check, i.e. this means we already did the potential part */
 888             /*                  #if 'Force' in KERNEL_VF */
 889             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 890             fvdw             = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_{I}{J},one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq{I}{J});
 891             /*                 #define INNERFLOPS INNERFLOPS+5 */
 892             /*                  #endif */
 893             /*              #elif KERNEL_VF=='Force' */
 894             /* f6A = 6 * C6grid * (1 - poly) */
 895             f6A              = _mm_mul_pd(c6grid_{I}{J},_mm_sub_pd(one,poly));
 896             /* f6B = C6grid * exponent * beta^6 */
 897             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_{I}{J},one_sixth),_mm_mul_pd(exponent,ewclj6));
 898             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 899             fvdw              = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_{I}{J},rinvsix,_mm_sub_pd(c6_{I}{J},f6A)),rinvsix,f6B),rinvsq{I}{J});
 900             /*                 #define INNERFLOPS INNERFLOPS+10 */
 901             /*              #endif */
 902             /*         #endif */
 903             /*         ## End of check for vdw interaction forms */
 904             /*     #endif */
 905             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 906
 907             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 908             d                = _mm_sub_pd(r{I}{J},rswitch);
 909             d                = _mm_max_pd(d,_mm_setzero_pd());
 910             d2               = _mm_mul_pd(d,d);
 911             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 912             /*         #define INNERFLOPS INNERFLOPS+10 */
 913
 914             /*         #if 'Force' in KERNEL_VF */
 915             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 916             /*             #define INNERFLOPS INNERFLOPS+5 */
 917             /*         #endif */
 918
 919             /* Evaluate switch function */
 920             /*         #if 'Force' in KERNEL_VF */
 921             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 922             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 923             felec            = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(velec,dsw)) );
 924             /*                 #define INNERFLOPS INNERFLOPS+4 */
 925             /*             #endif */
 926             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 927             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(vvdw,dsw)) );
 928             /*                 #define INNERFLOPS INNERFLOPS+4 */
 929             /*             #endif */
 930             /*         #endif */
 931             /*         #if 'Potential' in KERNEL_VF */
 932             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 933             velec            = _mm_mul_pd(velec,sw);
 934             /*                 #define INNERFLOPS INNERFLOPS+1 */
 935             /*             #endif */
 936             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 937             vvdw             = _mm_mul_pd(vvdw,sw);
 938             /*                 #define INNERFLOPS INNERFLOPS+1 */
 939             /*             #endif */
 940             /*         #endif */
 941             /*     #endif */
 942             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 943             cutoff_mask      = _mm_cmplt_pd(rsq{I}{J},rcutoff2);
 944             /*         #define INNERFLOPS INNERFLOPS+1 */
 945             /*     #endif */
 946
 947             /*     #if 'Potential' in KERNEL_VF */
 948             /* Update potential sum for this i atom from the interaction with this j atom. */
 949             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 950             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 951             velec            = _mm_and_pd(velec,cutoff_mask);
 952             /*                 #define INNERFLOPS INNERFLOPS+1 */
 953             /*             #endif                                       */
 954             /*             #if ROUND == 'Epilogue' */
 955             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 956             /*             #endif */
 957             velecsum         = _mm_add_pd(velecsum,velec);
 958             /*             #define INNERFLOPS INNERFLOPS+1 */
 959             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 960             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 961             vgb              = _mm_and_pd(vgb,cutoff_mask);
 962             /*                 #define INNERFLOPS INNERFLOPS+1 */
 963             /*             #endif                                       */
 964             /*             #if ROUND == 'Epilogue' */
 965             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 966             /*             #endif */
 967             vgbsum           = _mm_add_pd(vgbsum,vgb);
 968             /*                 #define INNERFLOPS INNERFLOPS+1 */
 969             /*             #endif */
 970             /*         #endif */
 971             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 972             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 973             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 974             /*                 #define INNERFLOPS INNERFLOPS+1 */
 975             /*             #endif                                       */
 976             /*             #if ROUND == 'Epilogue' */
 977             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 978             /*             #endif */
 979             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 980             /*             #define INNERFLOPS INNERFLOPS+1 */
 981             /*         #endif */
 982             /*     #endif */
 983
 984             /*     #if 'Force' in KERNEL_VF */
 985
 986             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 987             fscal            = _mm_add_pd(felec,fvdw);
 988             /*             #define INNERFLOPS INNERFLOPS+1 */
 989             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 990             fscal            = felec;
 991             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 992             fscal            = fvdw;
 993             /*        #endif */
 994
 995             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 996             fscal            = _mm_and_pd(fscal,cutoff_mask);
 997             /*                 #define INNERFLOPS INNERFLOPS+1 */
 998             /*             #endif                                       */
 999
1000             /*             #if ROUND == 'Epilogue' */
1001             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002             /*             #endif */
1003
1004             /* ## Construction of vectorial force built into FMA instructions now */
1005             /* #define INNERFLOPS INNERFLOPS+3      */
1006
1007             /* Update vectorial force */
1008             fix{I}             = _mm_macc_pd(dx{I}{J},fscal,fix{I});
1009             fiy{I}             = _mm_macc_pd(dy{I}{J},fscal,fiy{I});
1010             fiz{I}             = _mm_macc_pd(dz{I}{J},fscal,fiz{I});
1011             /*             #define INNERFLOPS INNERFLOPS+6 */
1012
1013             /* #if GEOMETRY_I == 'Particle'             */
1014             /*     #if ROUND == 'Loop' */
1015             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
1016                                                    _mm_mul_pd(dx{I}{J},fscal),
1017                                                    _mm_mul_pd(dy{I}{J},fscal),
1018                                                    _mm_mul_pd(dz{I}{J},fscal));
1019             /*     #else */
1020             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
1021                                                    _mm_mul_pd(dx{I}{J},fscal),
1022                                                    _mm_mul_pd(dy{I}{J},fscal),
1023                                                    _mm_mul_pd(dz{I}{J},fscal));
1024             /*     #endif */
1025             /*     #define INNERFLOPS INNERFLOPS+3      */
1026             /* #else                                    */
1027             fjx{J}             = _mm_macc_pd(dx{I}{J},fscal,fjx{J});
1028             fjy{J}             = _mm_macc_pd(dy{I}{J},fscal,fjy{J});
1029             fjz{J}             = _mm_macc_pd(dz{I}{J},fscal,fjz{J});
1030             /*     #define INNERFLOPS INNERFLOPS+3      */
1031             /* #endif                                   */
1032
1033             /*     #endif */
1034
1035             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
1036             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
1037             {
1038                 /*     #endif */
1039             }
1040             /*     #endif */
1041             /*    ## End of check for the interaction being outside the cutoff */
1042
1043             /* #endfor */
1044             /* ## End of loop over i-j interaction pairs */
1045
1046             /* #if 'Water' in GEOMETRY_I and GEOMETRY_J == 'Particle' */
1047             /*     #if ROUND == 'Loop' */
1048             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1049             /*     #else */
1050             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1051             /*     #endif */
1052             /*     #define INNERFLOPS INNERFLOPS+3      */
1053             /* #elif GEOMETRY_J == 'Water3'             */
1054             /*     #if ROUND == 'Loop' */
1055             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1056             /*     #else */
1057             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1058             /*     #endif */
1059             /*     #define INNERFLOPS INNERFLOPS+9      */
1060             /* #elif GEOMETRY_J == 'Water4'             */
1061             /*     #if 0 in PARTICLES_J                 */
1062             /*         #if ROUND == 'Loop' */
1063             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);
1064             /*         #else */
1065             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1066             /*         #endif */
1067             /*         #define INNERFLOPS INNERFLOPS+12 */
1068             /*     #else                                */
1069             /*         #if ROUND == 'Loop' */
1070             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);
1071             /*         #else */
1072             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1073             /*         #endif */
1074             /*         #define INNERFLOPS INNERFLOPS+9  */
1075             /*     #endif                               */
1076             /* #endif                                   */
1077
1078             /* Inner loop uses {INNERFLOPS} flops */
1079         }
1080
1081         /* #endfor */
1082
1083         /* End of innermost loop */
1084
1085         /* #if 'Force' in KERNEL_VF */
1086         /*     #if GEOMETRY_I == 'Particle'            */
1087         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
1088                                               f+i_coord_offset,fshift+i_shift_offset);
1089         /*         #define OUTERFLOPS OUTERFLOPS+6     */
1090         /*     #elif GEOMETRY_I == 'Water3'            */
1091         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1092                                               f+i_coord_offset,fshift+i_shift_offset);
1093         /*         #define OUTERFLOPS OUTERFLOPS+18    */
1094         /*     #elif GEOMETRY_I == 'Water4'            */
1095         /*         #if 0 in PARTICLES_I                */
1096         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1097                                               f+i_coord_offset,fshift+i_shift_offset);
1098         /*             #define OUTERFLOPS OUTERFLOPS+24    */
1099         /*         #else                               */
1100         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1101                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1102         /*             #define OUTERFLOPS OUTERFLOPS+18    */
1103         /*         #endif                              */
1104         /*     #endif                                  */
1105         /* #endif                                      */
1106
1107         /* #if 'Potential' in KERNEL_VF */
1108         ggid                        = gid[iidx];
1109         /* Update potential energies */
1110         /*     #if KERNEL_ELEC != 'None' */
1111         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1112         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1113         /*     #endif */
1114         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
1115         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
1116         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1117         /*     #endif */
1118         /*     #if KERNEL_VDW != 'None' */
1119         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1120         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1121         /*     #endif */
1122         /* #endif */
1123         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
1124         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai{I},isai{I}));
1125         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
1126         /*     #endif */
1127
1128         /* Increment number of inner iterations */
1129         inneriter                  += j_index_end - j_index_start;
1130
1131         /* Outer loop uses {OUTERFLOPS} flops */
1132     }
1133
1134     /* Increment number of outer iterations */
1135     outeriter        += nri;
1136
1137     /* Update outer/inner flops */
1138     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
1139     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
1140     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
1141     /* #if GEOMETRY_I == 'Water3'            */
1142     /*     #define ISUFFIX '_W3'             */
1143     /* #elif GEOMETRY_I == 'Water4'          */
1144     /*     #define ISUFFIX '_W4'             */
1145     /* #else                                 */
1146     /*     #define ISUFFIX ''                */
1147     /* #endif                                */
1148     /* #if GEOMETRY_J == 'Water3'            */
1149     /*     #define JSUFFIX 'W3'              */
1150     /* #elif GEOMETRY_J == 'Water4'          */
1151     /*     #define JSUFFIX 'W4'              */
1152     /* #else                                 */
1153     /*     #define JSUFFIX ''                */
1154     /* #endif                                */
1155     /* #if 'PotentialAndForce' in KERNEL_VF  */
1156     /*     #define VFSUFFIX  '_VF'           */
1157     /* #elif 'Potential' in KERNEL_VF        */
1158     /*     #define VFSUFFIX '_V'             */
1159     /* #else                                 */
1160     /*     #define VFSUFFIX '_F'             */
1161     /* #endif                                */
1162
1163     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
1164     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1165     /* #elif KERNEL_ELEC != 'None' */
1166     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1167     /* #else */
1168     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1169     /* #endif  */
1170 }