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) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
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  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
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  21  * License along with GROMACS; if not, see
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  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 "gmxpre.h"
  40
  41 #include "config.h"
  42
  43 #include <math.h>
  44
  45 #include "../nb_kernel.h"
  46 #include "gromacs/gmxlib/nrnb.h"
  47
  48 #include "kernelutil_x86_sse4_1_double.h"
  49 /* #endif */
  50
  51 /* ## List of variables set by the generating script:                                    */
  52 /* ##                                                                                    */
  53 /* ## Setttings that apply to the entire kernel:                                         */
  54 /* ## KERNEL_ELEC:           String, choice for electrostatic interactions               */
  55 /* ## KERNEL_VDW:            String, choice for van der Waals interactions               */
  56 /* ## KERNEL_NAME:           String, name of this kernel                                 */
  57 /* ## KERNEL_VF:             String telling if we calculate potential, force, or both    */
  58 /* ## GEOMETRY_I/GEOMETRY_J: String, name of each geometry, e.g. 'Water3' or '1Particle' */
  59 /* ##                                                                                    */
  60 /* ## Setttings that apply to particles in the outer (I) or inner (J) loops:             */
  61 /* ## PARTICLES_I[]/         Arrays with lists of i/j particles to use in kernel. It is  */
  62 /* ## PARTICLES_J[]:         just [0] for particle geometry, but can be longer for water */
  63 /* ## PARTICLES_ELEC_I[]/    Arrays with lists of i/j particle that have electrostatics  */
  64 /* ## PARTICLES_ELEC_J[]:    interactions that should be calculated in this kernel.      */
  65 /* ## PARTICLES_VDW_I[]/     Arrays with the list of i/j particle that have VdW          */
  66 /* ## PARTICLES_VDW_J[]:     interactions that should be calculated in this kernel.      */
  67 /* ##                                                                                    */
  68 /* ## Setttings for pairs of interactions (e.g. 2nd i particle against 1st j particle)   */
  69 /* ## PAIRS_IJ[]:            Array with (i,j) tuples of pairs for which interactions     */
  70 /* ##                        should be calculated in this kernel. Zero-charge particles  */
  71 /* ##                        do not have interactions with particles without vdw, and    */
  72 /* ##                        Vdw-only interactions are not evaluated in a no-vdw-kernel. */
  73 /* ## INTERACTION_FLAGS[][]: 2D matrix, dimension e.g. 3*3 for water-water interactions. */
  74 /* ##                        For each i-j pair, the element [I][J] is a list of strings  */
  75 /* ##                        defining properties/flags of this interaction. Examples     */
  76 /* ##                        include 'electrostatics'/'vdw' if that type of interaction  */
  77 /* ##                        should be evaluated, 'rsq'/'rinv'/'rinvsq' if those values  */
  78 /* ##                        are needed, and 'exactcutoff' or 'shift','switch' to        */
  79 /* ##                        decide if the force/potential should be modified. This way  */
  80 /* ##                        we only calculate values absolutely needed for each case.   */
  81
  82 /* ## Calculate the size and offset for (merged/interleaved) table data */
  83
  84 /*
  85  * Gromacs nonbonded kernel:   {KERNEL_NAME}
  86  * Electrostatics interaction: {KERNEL_ELEC}
  87  * VdW interaction:            {KERNEL_VDW}
  88  * Geometry:                   {GEOMETRY_I}-{GEOMETRY_J}
  89  * Calculate force/pot:        {KERNEL_VF}
  90  */
  91 void
  92 {KERNEL_NAME}
  93                     (t_nblist                    * gmx_restrict       nlist,
  94                      rvec                        * gmx_restrict          xx,
  95                      rvec                        * gmx_restrict          ff,
  96                      struct t_forcerec           * gmx_restrict          fr,
  97                      t_mdatoms                   * gmx_restrict     mdatoms,
  98                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  99                      t_nrnb                      * gmx_restrict        nrnb)
 100 {
 101     /* ## Not all variables are used for all kernels, but any optimizing compiler fixes that, */
 102     /* ## so there is no point in going to extremes to exclude variables that are not needed. */
 103     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 104      * just 0 for non-waters.
 105      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 106      * jnr indices corresponding to data put in the four positions in the SIMD register.
 107      */
 108     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 109     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 110     int              jnrA,jnrB;
 111     int              j_coord_offsetA,j_coord_offsetB;
 112     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 113     real             rcutoff_scalar;
 114     real             *shiftvec,*fshift,*x,*f;
 115     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 116     /* #for I in PARTICLES_I */
 117     int              vdwioffset{I};
 118     __m128d          ix{I},iy{I},iz{I},fix{I},fiy{I},fiz{I},iq{I},isai{I};
 119     /* #endfor */
 120     /* #for J in PARTICLES_J */
 121     int              vdwjidx{J}A,vdwjidx{J}B;
 122     __m128d          jx{J},jy{J},jz{J},fjx{J},fjy{J},fjz{J},jq{J},isaj{J};
 123     /* #endfor */
 124     /* #for I,J in PAIRS_IJ */
 125     __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};
 126     /* #endfor */
 127     /* #if KERNEL_ELEC != 'None' */
 128     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 129     real             *charge;
 130     /* #endif */
 131     /* #if 'GeneralizedBorn' in KERNEL_ELEC */
 132     __m128i          gbitab;
 133     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 134     __m128d          minushalf = _mm_set1_pd(-0.5);
 135     real             *invsqrta,*dvda,*gbtab;
 136     /* #endif */
 137     /* #if KERNEL_VDW != 'None' */
 138     int              nvdwtype;
 139     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 140     int              *vdwtype;
 141     real             *vdwparam;
 142     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 143     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 144     /* #endif */
 145     /* #if 'Table' in KERNEL_ELEC or 'GeneralizedBorn' in KERNEL_ELEC or 'Table' in KERNEL_VDW */
 146     __m128i          vfitab;
 147     __m128i          ifour       = _mm_set1_epi32(4);
 148     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 149     real             *vftab;
 150     /* #endif */
 151     /* #if 'LJEwald' in KERNEL_VDW */
 152     /* #for I,J in PAIRS_IJ */
 153     __m128d           c6grid_{I}{J};
 154     /* #endfor */
 155     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 156     real             *vdwgridparam;
 157     __m128d           one_half = _mm_set1_pd(0.5);
 158     __m128d           minus_one = _mm_set1_pd(-1.0);
 159     /* #endif */
 160     /* #if 'Ewald' in KERNEL_ELEC */
 161     __m128i          ewitab;
 162     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 163     real             *ewtab;
 164     /* #endif */
 165     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 166     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 167     real             rswitch_scalar,d_scalar;
 168     /* #endif */
 169     __m128d          dummy_mask,cutoff_mask;
 170     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 171     __m128d          one     = _mm_set1_pd(1.0);
 172     __m128d          two     = _mm_set1_pd(2.0);
 173     x                = xx[0];
 174     f                = ff[0];
 175
 176     nri              = nlist->nri;
 177     iinr             = nlist->iinr;
 178     jindex           = nlist->jindex;
 179     jjnr             = nlist->jjnr;
 180     shiftidx         = nlist->shift;
 181     gid              = nlist->gid;
 182     shiftvec         = fr->shift_vec[0];
 183     fshift           = fr->fshift[0];
 184     /* #if KERNEL_ELEC != 'None' */
 185     facel            = _mm_set1_pd(fr->ic->epsfac);
 186     charge           = mdatoms->chargeA;
 187     /*     #if 'ReactionField' in KERNEL_ELEC */
 188     krf              = _mm_set1_pd(fr->ic->k_rf);
 189     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 190     crf              = _mm_set1_pd(fr->ic->c_rf);
 191     /*     #endif */
 192     /* #endif */
 193     /* #if KERNEL_VDW != 'None' */
 194     nvdwtype         = fr->ntype;
 195     vdwparam         = fr->nbfp;
 196     vdwtype          = mdatoms->typeA;
 197     /* #endif */
 198     /* #if 'LJEwald' in KERNEL_VDW */
 199     vdwgridparam     = fr->ljpme_c6grid;
 200     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 201     ewclj            = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
 202     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 203     /* #endif */
 204
 205     /* #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW */
 206     vftab            = kernel_data->table_elec_vdw->data;
 207     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 208     /* #elif 'Table' in KERNEL_ELEC */
 209     vftab            = kernel_data->table_elec->data;
 210     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 211     /* #elif 'Table' in KERNEL_VDW */
 212     vftab            = kernel_data->table_vdw->data;
 213     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 214     /* #endif */
 215
 216     /* #if 'Ewald' in KERNEL_ELEC */
 217     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 218     /*     #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
 219     ewtab            = fr->ic->tabq_coul_F;
 220     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 221     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 222     /*     #else */
 223     ewtab            = fr->ic->tabq_coul_FDV0;
 224     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 225     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 226      /*     #endif */
 227     /* #endif */
 228
 229     /* #if KERNEL_ELEC=='GeneralizedBorn' */
 230     invsqrta         = fr->invsqrta;
 231     dvda             = fr->dvda;
 232     gbtabscale       = _mm_set1_pd(fr->gbtab->scale);
 233     gbtab            = fr->gbtab->data;
 234     gbinvepsdiff     = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 235     /* #endif */
 236
 237     /* #if 'Water' in GEOMETRY_I */
 238     /* Setup water-specific parameters */
 239     inr              = nlist->iinr[0];
 240     /*     #for I in PARTICLES_ELEC_I */
 241     iq{I}              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+{I}]));
 242     /*     #endfor */
 243     /*     #for I in PARTICLES_VDW_I */
 244     vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 245     /*     #endfor */
 246     /* #endif */
 247
 248     /* #if 'Water' in GEOMETRY_J */
 249     /*     #for J in PARTICLES_ELEC_J */
 250     jq{J}              = _mm_set1_pd(charge[inr+{J}]);
 251     /*     #endfor */
 252     /*     #for J in PARTICLES_VDW_J */
 253     vdwjidx{J}A        = 2*vdwtype[inr+{J}];
 254     /*     #endfor */
 255     /*     #for I,J in PAIRS_IJ */
 256     /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 257     qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 258     /*         #endif */
 259     /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 260     /*             #if 'LJEwald' in KERNEL_VDW */
 261     c6_{I}{J}            = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
 262     c12_{I}{J}           = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
 263     c6grid_{I}{J}        = _mm_set1_pd(vdwgridparam[vdwioffset{I}+vdwjidx{J}A]);
 264     /*             #else */
 265     c6_{I}{J}            = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A]);
 266     c12_{I}{J}           = _mm_set1_pd(vdwparam[vdwioffset{I}+vdwjidx{J}A+1]);
 267     /*             #endif */
 268     /*         #endif */
 269     /*     #endfor */
 270     /* #endif */
 271
 272     /* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
 273     /*     #if KERNEL_ELEC!='None' */
 274     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 275     rcutoff_scalar   = fr->ic->rcoulomb;
 276     /*     #else */
 277     rcutoff_scalar   = fr->ic->rvdw;
 278     /*     #endif */
 279     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 280     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 281     /* #endif */
 282
 283     /* #if KERNEL_MOD_VDW=='PotentialShift' */
 284     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 285     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 286     /* #endif */
 287
 288     /* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
 289     /*     #if KERNEL_MOD_ELEC=='PotentialSwitch'  */
 290     rswitch_scalar   = fr->ic->rcoulomb_switch;
 291     rswitch          = _mm_set1_pd(rswitch_scalar);
 292     /*     #else */
 293     rswitch_scalar   = fr->ic->rvdw_switch;
 294     rswitch          = _mm_set1_pd(rswitch_scalar);
 295     /*     #endif */
 296     /* Setup switch parameters */
 297     d_scalar         = rcutoff_scalar-rswitch_scalar;
 298     d                = _mm_set1_pd(d_scalar);
 299     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 300     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 301     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 302     /*     #if 'Force' in KERNEL_VF */
 303     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 304     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 305     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 306     /*     #endif */
 307     /* #endif */
 308
 309     /* Avoid stupid compiler warnings */
 310     jnrA = jnrB = 0;
 311     j_coord_offsetA = 0;
 312     j_coord_offsetB = 0;
 313
 314     /* ## Keep track of the floating point operations we issue for reporting! */
 315     /* #define OUTERFLOPS 0 */
 316     outeriter        = 0;
 317     inneriter        = 0;
 318
 319     /* Start outer loop over neighborlists */
 320     for(iidx=0; iidx<nri; iidx++)
 321     {
 322         /* Load shift vector for this list */
 323         i_shift_offset   = DIM*shiftidx[iidx];
 324
 325         /* Load limits for loop over neighbors */
 326         j_index_start    = jindex[iidx];
 327         j_index_end      = jindex[iidx+1];
 328
 329         /* Get outer coordinate index */
 330         inr              = iinr[iidx];
 331         i_coord_offset   = DIM*inr;
 332
 333         /* Load i particle coords and add shift vector */
 334         /* #if GEOMETRY_I == 'Particle' */
 335         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 336         /* #elif GEOMETRY_I == 'Water3' */
 337         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 338                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 339         /* #elif GEOMETRY_I == 'Water4' */
 340         /*     #if 0 in PARTICLES_I                 */
 341         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 342                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 343         /*     #else                                */
 344         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 345                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 346         /*     #endif                               */
 347         /* #endif                                   */
 348
 349         /* #if 'Force' in KERNEL_VF */
 350         /*     #for I in PARTICLES_I */
 351         fix{I}             = _mm_setzero_pd();
 352         fiy{I}             = _mm_setzero_pd();
 353         fiz{I}             = _mm_setzero_pd();
 354         /*     #endfor */
 355         /* #endif */
 356
 357         /* ## For water we already preloaded parameters at the start of the kernel */
 358         /* #if not 'Water' in GEOMETRY_I */
 359         /* Load parameters for i particles */
 360         /*     #for I in PARTICLES_ELEC_I */
 361         iq{I}              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+{I}));
 362         /*         #define OUTERFLOPS OUTERFLOPS+1 */
 363         /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 364         isai{I}            = _mm_load1_pd(invsqrta+inr+{I});
 365         /*         #endif */
 366         /*     #endfor */
 367         /*     #for I in PARTICLES_VDW_I */
 368         vdwioffset{I}      = 2*nvdwtype*vdwtype[inr+{I}];
 369         /*     #endfor */
 370         /* #endif */
 371
 372         /* #if 'Potential' in KERNEL_VF */
 373         /* Reset potential sums */
 374         /*     #if KERNEL_ELEC != 'None' */
 375         velecsum         = _mm_setzero_pd();
 376         /*     #endif */
 377         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
 378         vgbsum           = _mm_setzero_pd();
 379         /*     #endif */
 380         /*     #if KERNEL_VDW != 'None' */
 381         vvdwsum          = _mm_setzero_pd();
 382         /*     #endif */
 383         /* #endif */
 384         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
 385         dvdasum          = _mm_setzero_pd();
 386         /*     #endif */
 387
 388         /* #for ROUND in ['Loop','Epilogue'] */
 389
 390         /* #if ROUND =='Loop' */
 391         /* Start inner kernel loop */
 392         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 393         {
 394         /* ## First round is normal loop (next statement resets indentation) */
 395         /*     #if 0 */
 396         }
 397         /*     #endif */
 398         /* #else */
 399         if(jidx<j_index_end)
 400         {
 401         /* ## Second round is epilogue */
 402         /* #endif */
 403         /* #define INNERFLOPS 0 */
 404
 405             /* #if ROUND =='Loop' */
 406             /* Get j neighbor index, and coordinate index */
 407             jnrA             = jjnr[jidx];
 408             jnrB             = jjnr[jidx+1];
 409             j_coord_offsetA  = DIM*jnrA;
 410             j_coord_offsetB  = DIM*jnrB;
 411
 412             /* load j atom coordinates */
 413             /*     #if GEOMETRY_J == 'Particle'             */
 414             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 415                                               &jx0,&jy0,&jz0);
 416             /*     #elif GEOMETRY_J == 'Water3'             */
 417             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 418                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 419             /*     #elif GEOMETRY_J == 'Water4'             */
 420             /*         #if 0 in PARTICLES_J                 */
 421             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 422                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 423                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 424             /*         #else                                */
 425             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 426                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 427             /*         #endif                               */
 428             /*     #endif                                   */
 429             /* #else */
 430             jnrA             = jjnr[jidx];
 431             j_coord_offsetA  = DIM*jnrA;
 432
 433             /* load j atom coordinates */
 434             /*     #if GEOMETRY_J == 'Particle'             */
 435             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 436                                               &jx0,&jy0,&jz0);
 437             /*     #elif GEOMETRY_J == 'Water3'             */
 438             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 439                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 440             /*     #elif GEOMETRY_J == 'Water4'             */
 441             /*         #if 0 in PARTICLES_J                 */
 442             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 443                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 444                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 445             /*         #else                                */
 446             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 447                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 448             /*         #endif                               */
 449             /*     #endif                                   */
 450             /* #endif */
 451
 452             /* Calculate displacement vector */
 453             /* #for I,J in PAIRS_IJ */
 454             dx{I}{J}             = _mm_sub_pd(ix{I},jx{J});
 455             dy{I}{J}             = _mm_sub_pd(iy{I},jy{J});
 456             dz{I}{J}             = _mm_sub_pd(iz{I},jz{J});
 457             /*     #define INNERFLOPS INNERFLOPS+3 */
 458             /* #endfor */
 459
 460             /* Calculate squared distance and things based on it */
 461             /* #for I,J in PAIRS_IJ */
 462             rsq{I}{J}            = gmx_mm_calc_rsq_pd(dx{I}{J},dy{I}{J},dz{I}{J});
 463             /*     #define INNERFLOPS INNERFLOPS+5 */
 464             /* #endfor */
 465
 466             /* #for I,J in PAIRS_IJ */
 467             /*     #if 'rinv' in INTERACTION_FLAGS[I][J] */
 468             rinv{I}{J}           = sse41_invsqrt_d(rsq{I}{J});
 469             /*         #define INNERFLOPS INNERFLOPS+5 */
 470             /*     #endif */
 471             /* #endfor */
 472
 473             /* #for I,J in PAIRS_IJ */
 474             /*     #if 'rinvsq' in INTERACTION_FLAGS[I][J] */
 475             /*         # if 'rinv' not in INTERACTION_FLAGS[I][J] */
 476             rinvsq{I}{J}         = sse41_inv_d(rsq{I}{J});
 477             /*             #define INNERFLOPS INNERFLOPS+4 */
 478             /*         #else */
 479             rinvsq{I}{J}         = _mm_mul_pd(rinv{I}{J},rinv{I}{J});
 480             /*             #define INNERFLOPS INNERFLOPS+1 */
 481             /*         #endif */
 482             /*     #endif */
 483             /* #endfor */
 484
 485             /* #if not 'Water' in GEOMETRY_J */
 486             /* Load parameters for j particles */
 487             /*     #for J in PARTICLES_ELEC_J */
 488             /*         #if ROUND =='Loop' */
 489             jq{J}              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+{J},charge+jnrB+{J});
 490             /*         #else */
 491             jq{J}              = _mm_load_sd(charge+jnrA+{J});
 492             /*         #endif */
 493             /*         #if KERNEL_ELEC=='GeneralizedBorn' */
 494             /*             #if ROUND =='Loop' */
 495             isaj{J}            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+{J},invsqrta+jnrB+{J});
 496             /*             #else */
 497             isaj{J}            = _mm_load_sd(invsqrta+jnrA+{J});
 498             /*             #endif */
 499             /*         #endif */
 500             /*     #endfor */
 501             /*     #for J in PARTICLES_VDW_J */
 502             vdwjidx{J}A        = 2*vdwtype[jnrA+{J}];
 503             /*         #if ROUND =='Loop' */
 504             vdwjidx{J}B        = 2*vdwtype[jnrB+{J}];
 505             /*         #endif */
 506             /*     #endfor */
 507             /* #endif */
 508
 509             /* #if 'Force' in KERNEL_VF and not 'Particle' in GEOMETRY_I */
 510             /*     #for J in PARTICLES_J */
 511             fjx{J}             = _mm_setzero_pd();
 512             fjy{J}             = _mm_setzero_pd();
 513             fjz{J}             = _mm_setzero_pd();
 514             /*     #endfor */
 515             /* #endif */
 516
 517             /* #for I,J in PAIRS_IJ */
 518
 519             /**************************
 520              * CALCULATE INTERACTIONS *
 521              **************************/
 522
 523             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 524             /*         ## We always calculate rinv/rinvsq above to enable pipelineing in compilers (performance tested on x86) */
 525             if (gmx_mm_any_lt(rsq{I}{J},rcutoff2))
 526             {
 527                 /*     #if 0    ## this and the next two lines is a hack to maintain auto-indentation in template file */
 528             }
 529             /*         #endif */
 530             /*         #define INNERFLOPS INNERFLOPS+1 */
 531             /*     #endif */
 532
 533             /*     #if 'r' in INTERACTION_FLAGS[I][J] */
 534             r{I}{J}              = _mm_mul_pd(rsq{I}{J},rinv{I}{J});
 535              /*         #define INNERFLOPS INNERFLOPS+1 */
 536             /*     #endif */
 537
 538             /*     ## For water geometries we already loaded parameters at the start of the kernel */
 539             /*     #if not 'Water' in GEOMETRY_J */
 540             /* Compute parameters for interactions between i and j atoms */
 541             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 542             qq{I}{J}             = _mm_mul_pd(iq{I},jq{J});
 543             /*             #define INNERFLOPS INNERFLOPS+1 */
 544             /*         #endif */
 545             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 546             /*             #if ROUND == 'Loop' */
 547             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,
 548                                          vdwparam+vdwioffset{I}+vdwjidx{J}B,&c6_{I}{J},&c12_{I}{J});
 549             /*                 #if 'LJEwald' in KERNEL_VDW */
 550             c6grid_{I}{J}       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset{I}+vdwjidx{J}A,
 551                                                                vdwgridparam+vdwioffset{I}+vdwjidx{J}B);
 552             /*                 #endif */
 553             /*             #else */
 554             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset{I}+vdwjidx{J}A,&c6_{I}{J},&c12_{I}{J});
 555
 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             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 568             /*         #define INNERFLOPS INNERFLOPS+4                          */
 569             /*         #if 'Table' in KERNEL_ELEC and 'Table' in KERNEL_VDW     */
 570             /*             ## 3 tables, 4 data per point: multiply index by 12 */
 571             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 572             /*         #elif 'Table' in KERNEL_ELEC                             */
 573             /*             ## 1 table, 4 data per point: multiply index by 4   */
 574             vfitab           = _mm_slli_epi32(vfitab,2);
 575             /*         #elif 'Table' in KERNEL_VDW                              */
 576             /*             ## 2 tables, 4 data per point: multiply index by 8  */
 577             vfitab           = _mm_slli_epi32(vfitab,3);
 578             /*         #endif                                                   */
 579             /*     #endif */
 580
 581             /*     ## ELECTROSTATIC INTERACTIONS */
 582             /*     #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 583
 584             /*         #if KERNEL_ELEC=='Coulomb' */
 585
 586             /* COULOMB ELECTROSTATICS */
 587             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 588             /*             #define INNERFLOPS INNERFLOPS+1 */
 589             /*             #if 'Force' in KERNEL_VF */
 590             felec            = _mm_mul_pd(velec,rinvsq{I}{J});
 591             /*                 #define INNERFLOPS INNERFLOPS+2 */
 592             /*             #endif */
 593
 594             /*         #elif KERNEL_ELEC=='ReactionField' */
 595
 596             /* REACTION-FIELD ELECTROSTATICS */
 597             /*             #if 'Potential' in KERNEL_VF */
 598             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_add_pd(rinv{I}{J},_mm_mul_pd(krf,rsq{I}{J})),crf));
 599             /*                 #define INNERFLOPS INNERFLOPS+4 */
 600             /*             #endif */
 601             /*             #if 'Force' in KERNEL_VF */
 602             felec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_mul_pd(rinv{I}{J},rinvsq{I}{J}),krf2));
 603             /*                 #define INNERFLOPS INNERFLOPS+3 */
 604             /*             #endif */
 605
 606             /*         #elif KERNEL_ELEC=='GeneralizedBorn' */
 607
 608             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 609             isaprod          = _mm_mul_pd(isai{I},isaj{J});
 610             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq{I}{J},_mm_mul_pd(isaprod,gbinvepsdiff)));
 611             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 612             /*             #define INNERFLOPS INNERFLOPS+5 */
 613
 614             /* Calculate generalized born table index - this is a separate table from the normal one,
 615              * but we use the same procedure by multiplying r with scale and truncating to integer.
 616              */
 617             rt               = _mm_mul_pd(r{I}{J},gbscale);
 618             gbitab           = _mm_cvttpd_epi32(rt);
 619             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 620             gbitab           = _mm_slli_epi32(gbitab,2);
 621
 622             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 623             /*             #if ROUND == 'Loop' */
 624             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 625             /*             #else */
 626             F                = _mm_setzero_pd();
 627             /*             #endif */
 628             GMX_MM_TRANSPOSE2_PD(Y,F);
 629             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 630             /*             #if ROUND == 'Loop' */
 631             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 632             /*             #else */
 633             H                = _mm_setzero_pd();
 634             /*             #endif */
 635             GMX_MM_TRANSPOSE2_PD(G,H);
 636             Heps             = _mm_mul_pd(gbeps,H);
 637             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 638             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 639             vgb              = _mm_mul_pd(gbqqfactor,VV);
 640             /*             #define INNERFLOPS INNERFLOPS+10 */
 641
 642             /*             #if 'Force' in KERNEL_VF */
 643             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 644             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 645             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r{I}{J})));
 646             /*                 #if ROUND == 'Epilogue' */
 647             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 648             /*                 #endif */
 649             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 650             /*             #if ROUND == 'Loop' */
 651             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 652             /*             #else */
 653             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj{J},isaj{J})));
 654             /*             #endif */
 655             /*                 #define INNERFLOPS INNERFLOPS+13 */
 656             /*             #endif */
 657             velec            = _mm_mul_pd(qq{I}{J},rinv{I}{J});
 658             /*                 #define INNERFLOPS INNERFLOPS+1 */
 659             /*             #if 'Force' in KERNEL_VF */
 660             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv{I}{J}),fgb),rinv{I}{J});
 661             /*                 #define INNERFLOPS INNERFLOPS+3 */
 662             /*             #endif */
 663
 664             /*         #elif KERNEL_ELEC=='Ewald' */
 665             /* EWALD ELECTROSTATICS */
 666
 667             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 668             ewrt             = _mm_mul_pd(r{I}{J},ewtabscale);
 669             ewitab           = _mm_cvttpd_epi32(ewrt);
 670             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 671             /*             #define INNERFLOPS INNERFLOPS+4 */
 672             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_ELEC=='PotentialSwitch' */
 673             ewitab           = _mm_slli_epi32(ewitab,2);
 674             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 675             /*                 #if ROUND == 'Loop' */
 676             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 677             /*                 #else */
 678             ewtabD           = _mm_setzero_pd();
 679             /*                 #endif */
 680             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 681             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 682             /*                 #if ROUND == 'Loop' */
 683             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 684             /*                 #else */
 685             ewtabFn          = _mm_setzero_pd();
 686             /*                 #endif */
 687             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 688             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 689             /*                 #define INNERFLOPS INNERFLOPS+2 */
 690             /*                 #if KERNEL_MOD_ELEC=='PotentialShift' */
 691             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 692             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(_mm_sub_pd(rinv{I}{J},sh_ewald),velec));
 693             /*                     #define INNERFLOPS INNERFLOPS+7 */
 694             /*                 #else */
 695             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 696             velec            = _mm_mul_pd(qq{I}{J},_mm_sub_pd(rinv{I}{J},velec));
 697             /*                     #define INNERFLOPS INNERFLOPS+6 */
 698             /*                 #endif */
 699             /*                 #if 'Force' in KERNEL_VF */
 700             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 701             /*                      #define INNERFLOPS INNERFLOPS+3 */
 702             /*                 #endif */
 703             /*             #elif KERNEL_VF=='Force' */
 704             /*                 #if ROUND == 'Loop' */
 705             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 706                                          &ewtabF,&ewtabFn);
 707             /*                 #else */
 708             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 709             /*                 #endif */
 710             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 711             felec            = _mm_mul_pd(_mm_mul_pd(qq{I}{J},rinv{I}{J}),_mm_sub_pd(rinvsq{I}{J},felec));
 712             /*                 #define INNERFLOPS INNERFLOPS+7 */
 713             /*             #endif */
 714
 715             /*         #elif KERNEL_ELEC=='CubicSplineTable' */
 716
 717             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 718             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 719             /*             #if ROUND == 'Loop' */
 720             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 721             /*             #else */
 722             F                = _mm_setzero_pd();
 723             /*             #endif */
 724             GMX_MM_TRANSPOSE2_PD(Y,F);
 725             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 726             /*             #if ROUND == 'Loop' */
 727             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 728             /*             #else */
 729             H                = _mm_setzero_pd();
 730             /*             #endif */
 731             GMX_MM_TRANSPOSE2_PD(G,H);
 732             Heps             = _mm_mul_pd(vfeps,H);
 733             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 734             /*             #define INNERFLOPS INNERFLOPS+4 */
 735             /*             #if 'Potential' in KERNEL_VF */
 736             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 737             velec            = _mm_mul_pd(qq{I}{J},VV);
 738             /*                 #define INNERFLOPS INNERFLOPS+3 */
 739             /*             #endif */
 740             /*             #if 'Force' in KERNEL_VF */
 741             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 742             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq{I}{J},FF),_mm_mul_pd(vftabscale,rinv{I}{J})));
 743             /*                 #define INNERFLOPS INNERFLOPS+7 */
 744             /*             #endif */
 745             /*         #endif */
 746             /*         ## End of check for electrostatics interaction forms */
 747             /*     #endif */
 748             /*     ## END OF ELECTROSTATIC INTERACTION CHECK FOR PAIR I-J */
 749
 750             /*     #if 'vdw' in INTERACTION_FLAGS[I][J] */
 751
 752             /*         #if KERNEL_VDW=='LennardJones' */
 753
 754             /* LENNARD-JONES DISPERSION/REPULSION */
 755
 756             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
 757             /*             #define INNERFLOPS INNERFLOPS+2 */
 758             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch' */
 759             vvdw6            = _mm_mul_pd(c6_{I}{J},rinvsix);
 760             vvdw12           = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
 761             /*                 #define INNERFLOPS INNERFLOPS+3 */
 762             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 763             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) ,
 764                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_{I}{J},sh_vdw_invrcut6)),one_sixth));
 765             /*                     #define INNERFLOPS INNERFLOPS+8 */
 766             /*                 #else */
 767             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 768             /*                     #define INNERFLOPS INNERFLOPS+3 */
 769             /*                 #endif */
 770             /*                 ## Check for force inside potential check, i.e. this means we already did the potential part */
 771             /*                 #if 'Force' in KERNEL_VF */
 772             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq{I}{J});
 773             /*                     #define INNERFLOPS INNERFLOPS+2 */
 774             /*                 #endif */
 775             /*             #elif KERNEL_VF=='Force' */
 776             /*                 ## Force-only LennardJones makes it possible to save 1 flop (they do add up...) */
 777             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_{I}{J},rinvsix),c6_{I}{J}),_mm_mul_pd(rinvsix,rinvsq{I}{J}));
 778             /*                 #define INNERFLOPS INNERFLOPS+4 */
 779             /*             #endif */
 780
 781             /*         #elif KERNEL_VDW=='CubicSplineTable' */
 782
 783             /* CUBIC SPLINE TABLE DISPERSION */
 784             /*             #if 'Table' in KERNEL_ELEC */
 785             vfitab           = _mm_add_epi32(vfitab,ifour);
 786             /*             #endif                     */
 787             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 788             /*             #if ROUND == 'Loop' */
 789             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 790             /*             #else */
 791             F                = _mm_setzero_pd();
 792             /*             #endif */
 793             GMX_MM_TRANSPOSE2_PD(Y,F);
 794             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 795             /*             #if ROUND == 'Loop' */
 796             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 797             /*             #else */
 798             H                = _mm_setzero_pd();
 799             /*             #endif */
 800             GMX_MM_TRANSPOSE2_PD(G,H);
 801             Heps             = _mm_mul_pd(vfeps,H);
 802             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 803             /*             #define INNERFLOPS INNERFLOPS+4 */
 804             /*             #if 'Potential' in KERNEL_VF */
 805             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 806             vvdw6            = _mm_mul_pd(c6_{I}{J},VV);
 807             /*                 #define INNERFLOPS INNERFLOPS+3 */
 808             /*             #endif */
 809             /*             #if 'Force' in KERNEL_VF */
 810             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 811             fvdw6            = _mm_mul_pd(c6_{I}{J},FF);
 812             /*                 #define INNERFLOPS INNERFLOPS+4 */
 813             /*             #endif */
 814
 815             /* CUBIC SPLINE TABLE REPULSION */
 816             vfitab           = _mm_add_epi32(vfitab,ifour);
 817             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 818             /*             #if ROUND == 'Loop' */
 819             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 820             /*             #else */
 821             F                = _mm_setzero_pd();
 822             /*             #endif */
 823             GMX_MM_TRANSPOSE2_PD(Y,F);
 824             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 825             /*             #if ROUND == 'Loop' */
 826             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 827             /*             #else */
 828             H                = _mm_setzero_pd();
 829             /*             #endif */
 830             GMX_MM_TRANSPOSE2_PD(G,H);
 831             Heps             = _mm_mul_pd(vfeps,H);
 832             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 833             /*             #define INNERFLOPS INNERFLOPS+4 */
 834             /*             #if 'Potential' in KERNEL_VF */
 835             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 836             vvdw12           = _mm_mul_pd(c12_{I}{J},VV);
 837             /*                 #define INNERFLOPS INNERFLOPS+3 */
 838             /*             #endif */
 839             /*             #if 'Force' in KERNEL_VF */
 840             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 841             fvdw12           = _mm_mul_pd(c12_{I}{J},FF);
 842             /*                 #define INNERFLOPS INNERFLOPS+5 */
 843             /*             #endif */
 844             /*             #if 'Potential' in KERNEL_VF */
 845             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 846             /*                 #define INNERFLOPS INNERFLOPS+1 */
 847             /*             #endif */
 848             /*             #if 'Force' in KERNEL_VF */
 849             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv{I}{J})));
 850             /*                 #define INNERFLOPS INNERFLOPS+4 */
 851             /*             #endif */
 852
 853
 854            /*         #elif KERNEL_VDW=='LJEwald' */
 855
 856             /* Analytical LJ-PME */
 857             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq{I}{J},rinvsq{I}{J}),rinvsq{I}{J});
 858             ewcljrsq         = _mm_mul_pd(ewclj2,rsq{I}{J});
 859             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 860             exponent         = sse41_exp_d(ewcljrsq);
 861             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 862             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 863             /*                 #define INNERFLOPS INNERFLOPS+11 */
 864             /*             #if 'Potential' in KERNEL_VF or KERNEL_MOD_VDW=='PotentialSwitch'*/
 865             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 866             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_{I}{J},_mm_mul_pd(c6grid_{I}{J},_mm_sub_pd(one,poly))),rinvsix);
 867             vvdw12           = _mm_mul_pd(c12_{I}{J},_mm_mul_pd(rinvsix,rinvsix));
 868             /*                 #define INNERFLOPS INNERFLOPS+6 */
 869             /*                 #if KERNEL_MOD_VDW=='PotentialShift' */
 870             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),
 871                                _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_{I}{J},sh_vdw_invrcut6),_mm_mul_pd(c6grid_{I}{J},sh_lj_ewald))),one_sixth));
 872             /*                 #define INNERFLOPS INNERFLOPS+9 */
 873             /*                 #else */
 874             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 875             /*                 #define INNERFLOPS INNERFLOPS+3 */
 876             /*                 #endif */
 877             /*                  ## Check for force inside potential check, i.e. this means we already did the potential part */
 878             /*                  #if 'Force' in KERNEL_VF */
 879             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 880             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_{I}{J},one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq{I}{J});
 881             /*                 #define INNERFLOPS INNERFLOPS+6 */
 882             /*                  #endif */
 883             /*              #elif KERNEL_VF=='Force' */
 884             /* f6A = 6 * C6grid * (1 - poly) */
 885             f6A              = _mm_mul_pd(c6grid_{I}{J},_mm_sub_pd(one,poly));
 886             /* f6B = C6grid * exponent * beta^6 */
 887             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_{I}{J},one_sixth),_mm_mul_pd(exponent,ewclj6));
 888             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 889             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_{I}{J},rinvsix),_mm_sub_pd(c6_{I}{J},f6A)),rinvsix),f6B),rinvsq{I}{J});
 890             /*                 #define INNERFLOPS INNERFLOPS+11 */
 891             /*              #endif */
 892             /*         #endif */
 893             /*         ## End of check for vdw interaction forms */
 894             /*     #endif */
 895             /*     ## END OF VDW INTERACTION CHECK FOR PAIR I-J */
 896
 897             /*     #if 'switch' in INTERACTION_FLAGS[I][J] */
 898             d                = _mm_sub_pd(r{I}{J},rswitch);
 899             d                = _mm_max_pd(d,_mm_setzero_pd());
 900             d2               = _mm_mul_pd(d,d);
 901             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)))))));
 902             /*         #define INNERFLOPS INNERFLOPS+10 */
 903
 904             /*         #if 'Force' in KERNEL_VF */
 905             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 906             /*             #define INNERFLOPS INNERFLOPS+5 */
 907             /*         #endif */
 908
 909             /* Evaluate switch function */
 910             /*         #if 'Force' in KERNEL_VF */
 911             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 912             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 913             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(velec,dsw)) );
 914             /*                 #define INNERFLOPS INNERFLOPS+4 */
 915             /*             #endif */
 916             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 917             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv{I}{J},_mm_mul_pd(vvdw,dsw)) );
 918             /*                 #define INNERFLOPS INNERFLOPS+4 */
 919             /*             #endif */
 920             /*         #endif */
 921             /*         #if 'Potential' in KERNEL_VF */
 922             /*             #if 'electrostatics' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_ELEC=='PotentialSwitch' */
 923             velec            = _mm_mul_pd(velec,sw);
 924             /*                 #define INNERFLOPS INNERFLOPS+1 */
 925             /*             #endif */
 926             /*             #if 'vdw' in INTERACTION_FLAGS[I][J] and KERNEL_MOD_VDW=='PotentialSwitch' */
 927             vvdw             = _mm_mul_pd(vvdw,sw);
 928             /*                 #define INNERFLOPS INNERFLOPS+1 */
 929             /*             #endif */
 930             /*         #endif */
 931             /*     #endif */
 932             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 933             cutoff_mask      = _mm_cmplt_pd(rsq{I}{J},rcutoff2);
 934             /*         #define INNERFLOPS INNERFLOPS+1 */
 935             /*     #endif */
 936
 937             /*     #if 'Potential' in KERNEL_VF */
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] */
 940             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 941             velec            = _mm_and_pd(velec,cutoff_mask);
 942             /*                 #define INNERFLOPS INNERFLOPS+1 */
 943             /*             #endif                                       */
 944             /*             #if ROUND == 'Epilogue' */
 945             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 946             /*             #endif */
 947             velecsum         = _mm_add_pd(velecsum,velec);
 948             /*             #define INNERFLOPS INNERFLOPS+1 */
 949             /*             #if KERNEL_ELEC=='GeneralizedBorn' */
 950             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 951             vgb              = _mm_and_pd(vgb,cutoff_mask);
 952             /*                 #define INNERFLOPS INNERFLOPS+1 */
 953             /*             #endif                                       */
 954             /*             #if ROUND == 'Epilogue' */
 955             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 956             /*             #endif */
 957             vgbsum           = _mm_add_pd(vgbsum,vgb);
 958             /*                 #define INNERFLOPS INNERFLOPS+1 */
 959             /*             #endif */
 960             /*         #endif */
 961             /*         #if 'vdw' in INTERACTION_FLAGS[I][J] */
 962             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 963             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 964             /*                 #define INNERFLOPS INNERFLOPS+1 */
 965             /*             #endif                                       */
 966             /*             #if ROUND == 'Epilogue' */
 967             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 968             /*             #endif */
 969             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 970             /*             #define INNERFLOPS INNERFLOPS+1 */
 971             /*         #endif */
 972             /*     #endif */
 973
 974             /*     #if 'Force' in KERNEL_VF */
 975
 976             /*         #if 'electrostatics' in INTERACTION_FLAGS[I][J] and 'vdw' in INTERACTION_FLAGS[I][J] */
 977             fscal            = _mm_add_pd(felec,fvdw);
 978             /*             #define INNERFLOPS INNERFLOPS+1 */
 979             /*         #elif 'electrostatics' in INTERACTION_FLAGS[I][J] */
 980             fscal            = felec;
 981             /*         #elif 'vdw' in INTERACTION_FLAGS[I][J] */
 982             fscal            = fvdw;
 983             /*        #endif */
 984
 985             /*             #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
 986             fscal            = _mm_and_pd(fscal,cutoff_mask);
 987             /*                 #define INNERFLOPS INNERFLOPS+1 */
 988             /*             #endif                                       */
 989
 990             /*             #if ROUND == 'Epilogue' */
 991             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 992             /*             #endif */
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = _mm_mul_pd(fscal,dx{I}{J});
 996             ty               = _mm_mul_pd(fscal,dy{I}{J});
 997             tz               = _mm_mul_pd(fscal,dz{I}{J});
 998
 999             /* Update vectorial force */
1000             fix{I}             = _mm_add_pd(fix{I},tx);
1001             fiy{I}             = _mm_add_pd(fiy{I},ty);
1002             fiz{I}             = _mm_add_pd(fiz{I},tz);
1003             /*             #define INNERFLOPS INNERFLOPS+6 */
1004
1005             /* #if GEOMETRY_I == 'Particle'             */
1006             /*     #if ROUND == 'Loop' */
1007             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
1008             /*     #else */
1009             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
1010             /*     #endif */
1011             /*     #define INNERFLOPS INNERFLOPS+3      */
1012             /* #else                                    */
1013             fjx{J}             = _mm_add_pd(fjx{J},tx);
1014             fjy{J}             = _mm_add_pd(fjy{J},ty);
1015             fjz{J}             = _mm_add_pd(fjz{J},tz);
1016             /*     #define INNERFLOPS INNERFLOPS+3      */
1017             /* #endif                                   */
1018
1019             /*     #endif */
1020
1021             /*     #if 'exactcutoff' in INTERACTION_FLAGS[I][J] */
1022             /*         #if 0    ## This and next two lines is a hack to maintain indentation in template file */
1023             {
1024                 /*     #endif */
1025             }
1026             /*     #endif */
1027             /*    ## End of check for the interaction being outside the cutoff */
1028
1029             /* #endfor */
1030             /* ## End of loop over i-j interaction pairs */
1031
1032             /* #if 'Water' in GEOMETRY_I and GEOMETRY_J == 'Particle' */
1033             /*     #if ROUND == 'Loop' */
1034             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1035             /*     #else */
1036             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1037             /*     #endif */
1038             /*     #define INNERFLOPS INNERFLOPS+3      */
1039             /* #elif GEOMETRY_J == 'Water3'             */
1040             /*     #if ROUND == 'Loop' */
1041             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1042             /*     #else */
1043             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1044             /*     #endif */
1045             /*     #define INNERFLOPS INNERFLOPS+9      */
1046             /* #elif GEOMETRY_J == 'Water4'             */
1047             /*     #if 0 in PARTICLES_J                 */
1048             /*         #if ROUND == 'Loop' */
1049             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);
1050             /*         #else */
1051             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1052             /*         #endif */
1053             /*         #define INNERFLOPS INNERFLOPS+12 */
1054             /*     #else                                */
1055             /*         #if ROUND == 'Loop' */
1056             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);
1057             /*         #else */
1058             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1059             /*         #endif */
1060             /*         #define INNERFLOPS INNERFLOPS+9  */
1061             /*     #endif                               */
1062             /* #endif                                   */
1063
1064             /* Inner loop uses {INNERFLOPS} flops */
1065         }
1066
1067         /* #endfor */
1068
1069         /* End of innermost loop */
1070
1071         /* #if 'Force' in KERNEL_VF */
1072         /*     #if GEOMETRY_I == 'Particle'            */
1073         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
1074                                               f+i_coord_offset,fshift+i_shift_offset);
1075         /*         #define OUTERFLOPS OUTERFLOPS+6     */
1076         /*     #elif GEOMETRY_I == 'Water3'            */
1077         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1078                                               f+i_coord_offset,fshift+i_shift_offset);
1079         /*         #define OUTERFLOPS OUTERFLOPS+18    */
1080         /*     #elif GEOMETRY_I == 'Water4'            */
1081         /*         #if 0 in PARTICLES_I                */
1082         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1083                                               f+i_coord_offset,fshift+i_shift_offset);
1084         /*             #define OUTERFLOPS OUTERFLOPS+24    */
1085         /*         #else                               */
1086         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1087                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1088         /*             #define OUTERFLOPS OUTERFLOPS+18    */
1089         /*         #endif                              */
1090         /*     #endif                                  */
1091         /* #endif                                      */
1092
1093         /* #if 'Potential' in KERNEL_VF */
1094         ggid                        = gid[iidx];
1095         /* Update potential energies */
1096         /*     #if KERNEL_ELEC != 'None' */
1097         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1098         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1099         /*     #endif */
1100         /*     #if 'GeneralizedBorn' in KERNEL_ELEC */
1101         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
1102         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1103         /*     #endif */
1104         /*     #if KERNEL_VDW != 'None' */
1105         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1106         /*         #define OUTERFLOPS OUTERFLOPS+1 */
1107         /*     #endif */
1108         /* #endif */
1109         /*     #if 'GeneralizedBorn' in KERNEL_ELEC and 'Force' in KERNEL_VF */
1110         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai{I},isai{I}));
1111         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
1112         /*     #endif */
1113
1114         /* Increment number of inner iterations */
1115         inneriter                  += j_index_end - j_index_start;
1116
1117         /* Outer loop uses {OUTERFLOPS} flops */
1118     }
1119
1120     /* Increment number of outer iterations */
1121     outeriter        += nri;
1122
1123     /* Update outer/inner flops */
1124     /* ## NB: This is not important, it just affects the flopcount. However, since our preprocessor is */
1125     /* ## primitive and replaces aggressively even in strings inside these directives, we need to      */
1126     /* ## assemble the main part of the name (containing KERNEL/ELEC/VDW) directly in the source.      */
1127     /* #if GEOMETRY_I == 'Water3'            */
1128     /*     #define ISUFFIX '_W3'             */
1129     /* #elif GEOMETRY_I == 'Water4'          */
1130     /*     #define ISUFFIX '_W4'             */
1131     /* #else                                 */
1132     /*     #define ISUFFIX ''                */
1133     /* #endif                                */
1134     /* #if GEOMETRY_J == 'Water3'            */
1135     /*     #define JSUFFIX 'W3'              */
1136     /* #elif GEOMETRY_J == 'Water4'          */
1137     /*     #define JSUFFIX 'W4'              */
1138     /* #else                                 */
1139     /*     #define JSUFFIX ''                */
1140     /* #endif                                */
1141     /* #if 'PotentialAndForce' in KERNEL_VF  */
1142     /*     #define VFSUFFIX  '_VF'           */
1143     /* #elif 'Potential' in KERNEL_VF        */
1144     /*     #define VFSUFFIX '_V'             */
1145     /* #else                                 */
1146     /*     #define VFSUFFIX '_F'             */
1147     /* #endif                                */
1148
1149     /* #if KERNEL_ELEC != 'None' and KERNEL_VDW != 'None' */
1150     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1151     /* #elif KERNEL_ELEC != 'None' */
1152     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1153     /* #else */
1154     inc_nrnb(nrnb,eNR_NBKERNEL_VDW{ISUFFIX}{JSUFFIX}{VFSUFFIX},outeriter*{OUTERFLOPS} + inneriter*{INNERFLOPS});
1155     /* #endif  */
1156 }