src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  75     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  84     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  85     __m256i          ewitab;
  86     __m128i          ewitab_lo,ewitab_hi;
  87     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  88     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  89     real             *ewtab;
  90     __m256           dummy_mask,cutoff_mask;
  91     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  92     __m256           one     = _mm256_set1_ps(1.0);
  93     __m256           two     = _mm256_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm256_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 112     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
 113     beta2            = _mm256_mul_ps(beta,beta);
 114     beta3            = _mm256_mul_ps(beta,beta2);
 115
 116     ewtab            = fr->ic->tabq_coul_FDV0;
 117     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 118     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 119
 120     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 121     rcutoff_scalar   = fr->rcoulomb;
 122     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 123     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 124
 125     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 126     rvdw             = _mm256_set1_ps(fr->rvdw);
 127
 128     /* Avoid stupid compiler warnings */
 129     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 130     j_coord_offsetA = 0;
 131     j_coord_offsetB = 0;
 132     j_coord_offsetC = 0;
 133     j_coord_offsetD = 0;
 134     j_coord_offsetE = 0;
 135     j_coord_offsetF = 0;
 136     j_coord_offsetG = 0;
 137     j_coord_offsetH = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _mm256_setzero_ps();
 165         fiy0             = _mm256_setzero_ps();
 166         fiz0             = _mm256_setzero_ps();
 167
 168         /* Load parameters for i particles */
 169         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 170         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm256_setzero_ps();
 174         vvdwsum          = _mm256_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             jnrE             = jjnr[jidx+4];
 186             jnrF             = jjnr[jidx+5];
 187             jnrG             = jjnr[jidx+6];
 188             jnrH             = jjnr[jidx+7];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193             j_coord_offsetE  = DIM*jnrE;
 194             j_coord_offsetF  = DIM*jnrF;
 195             j_coord_offsetG  = DIM*jnrG;
 196             j_coord_offsetH  = DIM*jnrH;
 197
 198             /* load j atom coordinates */
 199             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 200                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 201                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 202                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 203                                                  &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm256_sub_ps(ix0,jx0);
 207             dy00             = _mm256_sub_ps(iy0,jy0);
 208             dz00             = _mm256_sub_ps(iz0,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 212
 213             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 214
 215             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 219                                                                  charge+jnrC+0,charge+jnrD+0,
 220                                                                  charge+jnrE+0,charge+jnrF+0,
 221                                                                  charge+jnrG+0,charge+jnrH+0);
 222             vdwjidx0A        = 2*vdwtype[jnrA+0];
 223             vdwjidx0B        = 2*vdwtype[jnrB+0];
 224             vdwjidx0C        = 2*vdwtype[jnrC+0];
 225             vdwjidx0D        = 2*vdwtype[jnrD+0];
 226             vdwjidx0E        = 2*vdwtype[jnrE+0];
 227             vdwjidx0F        = 2*vdwtype[jnrF+0];
 228             vdwjidx0G        = 2*vdwtype[jnrG+0];
 229             vdwjidx0H        = 2*vdwtype[jnrH+0];
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 236             {
 237
 238             r00              = _mm256_mul_ps(rsq00,rinv00);
 239
 240             /* Compute parameters for interactions between i and j atoms */
 241             qq00             = _mm256_mul_ps(iq0,jq0);
 242             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 243                                             vdwioffsetptr0+vdwjidx0B,
 244                                             vdwioffsetptr0+vdwjidx0C,
 245                                             vdwioffsetptr0+vdwjidx0D,
 246                                             vdwioffsetptr0+vdwjidx0E,
 247                                             vdwioffsetptr0+vdwjidx0F,
 248                                             vdwioffsetptr0+vdwjidx0G,
 249                                             vdwioffsetptr0+vdwjidx0H,
 250                                             &c6_00,&c12_00);
 251
 252             /* EWALD ELECTROSTATICS */
 253
 254             /* Analytical PME correction */
 255             zeta2            = _mm256_mul_ps(beta2,rsq00);
 256             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 257             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 258             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 259             felec            = _mm256_mul_ps(qq00,felec);
 260             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 261             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 262             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 263             velec            = _mm256_mul_ps(qq00,velec);
 264
 265             /* LENNARD-JONES DISPERSION/REPULSION */
 266
 267             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 268             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 269             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 270             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 271                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 272             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 273
 274             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velec            = _mm256_and_ps(velec,cutoff_mask);
 278             velecsum         = _mm256_add_ps(velecsum,velec);
 279             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 280             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 281
 282             fscal            = _mm256_add_ps(felec,fvdw);
 283
 284             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = _mm256_mul_ps(fscal,dx00);
 288             ty               = _mm256_mul_ps(fscal,dy00);
 289             tz               = _mm256_mul_ps(fscal,dz00);
 290
 291             /* Update vectorial force */
 292             fix0             = _mm256_add_ps(fix0,tx);
 293             fiy0             = _mm256_add_ps(fiy0,ty);
 294             fiz0             = _mm256_add_ps(fiz0,tz);
 295
 296             fjptrA             = f+j_coord_offsetA;
 297             fjptrB             = f+j_coord_offsetB;
 298             fjptrC             = f+j_coord_offsetC;
 299             fjptrD             = f+j_coord_offsetD;
 300             fjptrE             = f+j_coord_offsetE;
 301             fjptrF             = f+j_coord_offsetF;
 302             fjptrG             = f+j_coord_offsetG;
 303             fjptrH             = f+j_coord_offsetH;
 304             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 305
 306             }
 307
 308             /* Inner loop uses 127 flops */
 309         }
 310
 311         if(jidx<j_index_end)
 312         {
 313
 314             /* Get j neighbor index, and coordinate index */
 315             jnrlistA         = jjnr[jidx];
 316             jnrlistB         = jjnr[jidx+1];
 317             jnrlistC         = jjnr[jidx+2];
 318             jnrlistD         = jjnr[jidx+3];
 319             jnrlistE         = jjnr[jidx+4];
 320             jnrlistF         = jjnr[jidx+5];
 321             jnrlistG         = jjnr[jidx+6];
 322             jnrlistH         = jjnr[jidx+7];
 323             /* Sign of each element will be negative for non-real atoms.
 324              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 325              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 326              */
 327             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 328                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 329
 330             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 331             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 332             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 333             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 334             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 335             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 336             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 337             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 338             j_coord_offsetA  = DIM*jnrA;
 339             j_coord_offsetB  = DIM*jnrB;
 340             j_coord_offsetC  = DIM*jnrC;
 341             j_coord_offsetD  = DIM*jnrD;
 342             j_coord_offsetE  = DIM*jnrE;
 343             j_coord_offsetF  = DIM*jnrF;
 344             j_coord_offsetG  = DIM*jnrG;
 345             j_coord_offsetH  = DIM*jnrH;
 346
 347             /* load j atom coordinates */
 348             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 349                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 350                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 351                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 352                                                  &jx0,&jy0,&jz0);
 353
 354             /* Calculate displacement vector */
 355             dx00             = _mm256_sub_ps(ix0,jx0);
 356             dy00             = _mm256_sub_ps(iy0,jy0);
 357             dz00             = _mm256_sub_ps(iz0,jz0);
 358
 359             /* Calculate squared distance and things based on it */
 360             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 361
 362             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 363
 364             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 365
 366             /* Load parameters for j particles */
 367             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 368                                                                  charge+jnrC+0,charge+jnrD+0,
 369                                                                  charge+jnrE+0,charge+jnrF+0,
 370                                                                  charge+jnrG+0,charge+jnrH+0);
 371             vdwjidx0A        = 2*vdwtype[jnrA+0];
 372             vdwjidx0B        = 2*vdwtype[jnrB+0];
 373             vdwjidx0C        = 2*vdwtype[jnrC+0];
 374             vdwjidx0D        = 2*vdwtype[jnrD+0];
 375             vdwjidx0E        = 2*vdwtype[jnrE+0];
 376             vdwjidx0F        = 2*vdwtype[jnrF+0];
 377             vdwjidx0G        = 2*vdwtype[jnrG+0];
 378             vdwjidx0H        = 2*vdwtype[jnrH+0];
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 385             {
 386
 387             r00              = _mm256_mul_ps(rsq00,rinv00);
 388             r00              = _mm256_andnot_ps(dummy_mask,r00);
 389
 390             /* Compute parameters for interactions between i and j atoms */
 391             qq00             = _mm256_mul_ps(iq0,jq0);
 392             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 393                                             vdwioffsetptr0+vdwjidx0B,
 394                                             vdwioffsetptr0+vdwjidx0C,
 395                                             vdwioffsetptr0+vdwjidx0D,
 396                                             vdwioffsetptr0+vdwjidx0E,
 397                                             vdwioffsetptr0+vdwjidx0F,
 398                                             vdwioffsetptr0+vdwjidx0G,
 399                                             vdwioffsetptr0+vdwjidx0H,
 400                                             &c6_00,&c12_00);
 401
 402             /* EWALD ELECTROSTATICS */
 403
 404             /* Analytical PME correction */
 405             zeta2            = _mm256_mul_ps(beta2,rsq00);
 406             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 407             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 408             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 409             felec            = _mm256_mul_ps(qq00,felec);
 410             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 411             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 412             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 413             velec            = _mm256_mul_ps(qq00,velec);
 414
 415             /* LENNARD-JONES DISPERSION/REPULSION */
 416
 417             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 418             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 419             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 420             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 421                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 422             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 423
 424             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _mm256_and_ps(velec,cutoff_mask);
 428             velec            = _mm256_andnot_ps(dummy_mask,velec);
 429             velecsum         = _mm256_add_ps(velecsum,velec);
 430             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 431             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 432             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 433
 434             fscal            = _mm256_add_ps(felec,fvdw);
 435
 436             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 437
 438             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm256_mul_ps(fscal,dx00);
 442             ty               = _mm256_mul_ps(fscal,dy00);
 443             tz               = _mm256_mul_ps(fscal,dz00);
 444
 445             /* Update vectorial force */
 446             fix0             = _mm256_add_ps(fix0,tx);
 447             fiy0             = _mm256_add_ps(fiy0,ty);
 448             fiz0             = _mm256_add_ps(fiz0,tz);
 449
 450             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 451             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 452             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 453             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 454             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 455             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 456             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 457             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 458             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 459
 460             }
 461
 462             /* Inner loop uses 128 flops */
 463         }
 464
 465         /* End of innermost loop */
 466
 467         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 468                                                  f+i_coord_offset,fshift+i_shift_offset);
 469
 470         ggid                        = gid[iidx];
 471         /* Update potential energies */
 472         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 473         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 474
 475         /* Increment number of inner iterations */
 476         inneriter                  += j_index_end - j_index_start;
 477
 478         /* Outer loop uses 9 flops */
 479     }
 480
 481     /* Increment number of outer iterations */
 482     outeriter        += nri;
 483
 484     /* Update outer/inner flops */
 485
 486     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*128);
 487 }
 488 /*
 489  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
 490  * Electrostatics interaction: Ewald
 491  * VdW interaction:            LennardJones
 492  * Geometry:                   Particle-Particle
 493  * Calculate force/pot:        Force
 494  */
 495 void
 496 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
 497                     (t_nblist * gmx_restrict                nlist,
 498                      rvec * gmx_restrict                    xx,
 499                      rvec * gmx_restrict                    ff,
 500                      t_forcerec * gmx_restrict              fr,
 501                      t_mdatoms * gmx_restrict               mdatoms,
 502                      nb_kernel_data_t * gmx_restrict        kernel_data,
 503                      t_nrnb * gmx_restrict                  nrnb)
 504 {
 505     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 506      * just 0 for non-waters.
 507      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 508      * jnr indices corresponding to data put in the four positions in the SIMD register.
 509      */
 510     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 511     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 512     int              jnrA,jnrB,jnrC,jnrD;
 513     int              jnrE,jnrF,jnrG,jnrH;
 514     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 515     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 516     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 517     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 518     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 519     real             rcutoff_scalar;
 520     real             *shiftvec,*fshift,*x,*f;
 521     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 522     real             scratch[4*DIM];
 523     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 524     real *           vdwioffsetptr0;
 525     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 526     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 527     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 528     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 529     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 530     real             *charge;
 531     int              nvdwtype;
 532     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 533     int              *vdwtype;
 534     real             *vdwparam;
 535     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 536     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 537     __m256i          ewitab;
 538     __m128i          ewitab_lo,ewitab_hi;
 539     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 540     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 541     real             *ewtab;
 542     __m256           dummy_mask,cutoff_mask;
 543     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 544     __m256           one     = _mm256_set1_ps(1.0);
 545     __m256           two     = _mm256_set1_ps(2.0);
 546     x                = xx[0];
 547     f                = ff[0];
 548
 549     nri              = nlist->nri;
 550     iinr             = nlist->iinr;
 551     jindex           = nlist->jindex;
 552     jjnr             = nlist->jjnr;
 553     shiftidx         = nlist->shift;
 554     gid              = nlist->gid;
 555     shiftvec         = fr->shift_vec[0];
 556     fshift           = fr->fshift[0];
 557     facel            = _mm256_set1_ps(fr->epsfac);
 558     charge           = mdatoms->chargeA;
 559     nvdwtype         = fr->ntype;
 560     vdwparam         = fr->nbfp;
 561     vdwtype          = mdatoms->typeA;
 562
 563     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 564     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
 565     beta2            = _mm256_mul_ps(beta,beta);
 566     beta3            = _mm256_mul_ps(beta,beta2);
 567
 568     ewtab            = fr->ic->tabq_coul_F;
 569     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 570     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 571
 572     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 573     rcutoff_scalar   = fr->rcoulomb;
 574     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 575     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 576
 577     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 578     rvdw             = _mm256_set1_ps(fr->rvdw);
 579
 580     /* Avoid stupid compiler warnings */
 581     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 582     j_coord_offsetA = 0;
 583     j_coord_offsetB = 0;
 584     j_coord_offsetC = 0;
 585     j_coord_offsetD = 0;
 586     j_coord_offsetE = 0;
 587     j_coord_offsetF = 0;
 588     j_coord_offsetG = 0;
 589     j_coord_offsetH = 0;
 590
 591     outeriter        = 0;
 592     inneriter        = 0;
 593
 594     for(iidx=0;iidx<4*DIM;iidx++)
 595     {
 596         scratch[iidx] = 0.0;
 597     }
 598
 599     /* Start outer loop over neighborlists */
 600     for(iidx=0; iidx<nri; iidx++)
 601     {
 602         /* Load shift vector for this list */
 603         i_shift_offset   = DIM*shiftidx[iidx];
 604
 605         /* Load limits for loop over neighbors */
 606         j_index_start    = jindex[iidx];
 607         j_index_end      = jindex[iidx+1];
 608
 609         /* Get outer coordinate index */
 610         inr              = iinr[iidx];
 611         i_coord_offset   = DIM*inr;
 612
 613         /* Load i particle coords and add shift vector */
 614         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 615
 616         fix0             = _mm256_setzero_ps();
 617         fiy0             = _mm256_setzero_ps();
 618         fiz0             = _mm256_setzero_ps();
 619
 620         /* Load parameters for i particles */
 621         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 622         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 623
 624         /* Start inner kernel loop */
 625         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 626         {
 627
 628             /* Get j neighbor index, and coordinate index */
 629             jnrA             = jjnr[jidx];
 630             jnrB             = jjnr[jidx+1];
 631             jnrC             = jjnr[jidx+2];
 632             jnrD             = jjnr[jidx+3];
 633             jnrE             = jjnr[jidx+4];
 634             jnrF             = jjnr[jidx+5];
 635             jnrG             = jjnr[jidx+6];
 636             jnrH             = jjnr[jidx+7];
 637             j_coord_offsetA  = DIM*jnrA;
 638             j_coord_offsetB  = DIM*jnrB;
 639             j_coord_offsetC  = DIM*jnrC;
 640             j_coord_offsetD  = DIM*jnrD;
 641             j_coord_offsetE  = DIM*jnrE;
 642             j_coord_offsetF  = DIM*jnrF;
 643             j_coord_offsetG  = DIM*jnrG;
 644             j_coord_offsetH  = DIM*jnrH;
 645
 646             /* load j atom coordinates */
 647             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 648                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 649                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 650                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 651                                                  &jx0,&jy0,&jz0);
 652
 653             /* Calculate displacement vector */
 654             dx00             = _mm256_sub_ps(ix0,jx0);
 655             dy00             = _mm256_sub_ps(iy0,jy0);
 656             dz00             = _mm256_sub_ps(iz0,jz0);
 657
 658             /* Calculate squared distance and things based on it */
 659             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 660
 661             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 662
 663             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 664
 665             /* Load parameters for j particles */
 666             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 667                                                                  charge+jnrC+0,charge+jnrD+0,
 668                                                                  charge+jnrE+0,charge+jnrF+0,
 669                                                                  charge+jnrG+0,charge+jnrH+0);
 670             vdwjidx0A        = 2*vdwtype[jnrA+0];
 671             vdwjidx0B        = 2*vdwtype[jnrB+0];
 672             vdwjidx0C        = 2*vdwtype[jnrC+0];
 673             vdwjidx0D        = 2*vdwtype[jnrD+0];
 674             vdwjidx0E        = 2*vdwtype[jnrE+0];
 675             vdwjidx0F        = 2*vdwtype[jnrF+0];
 676             vdwjidx0G        = 2*vdwtype[jnrG+0];
 677             vdwjidx0H        = 2*vdwtype[jnrH+0];
 678
 679             /**************************
 680              * CALCULATE INTERACTIONS *
 681              **************************/
 682
 683             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 684             {
 685
 686             r00              = _mm256_mul_ps(rsq00,rinv00);
 687
 688             /* Compute parameters for interactions between i and j atoms */
 689             qq00             = _mm256_mul_ps(iq0,jq0);
 690             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 691                                             vdwioffsetptr0+vdwjidx0B,
 692                                             vdwioffsetptr0+vdwjidx0C,
 693                                             vdwioffsetptr0+vdwjidx0D,
 694                                             vdwioffsetptr0+vdwjidx0E,
 695                                             vdwioffsetptr0+vdwjidx0F,
 696                                             vdwioffsetptr0+vdwjidx0G,
 697                                             vdwioffsetptr0+vdwjidx0H,
 698                                             &c6_00,&c12_00);
 699
 700             /* EWALD ELECTROSTATICS */
 701
 702             /* Analytical PME correction */
 703             zeta2            = _mm256_mul_ps(beta2,rsq00);
 704             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 705             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 706             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 707             felec            = _mm256_mul_ps(qq00,felec);
 708
 709             /* LENNARD-JONES DISPERSION/REPULSION */
 710
 711             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 712             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 713
 714             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 715
 716             fscal            = _mm256_add_ps(felec,fvdw);
 717
 718             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 719
 720             /* Calculate temporary vectorial force */
 721             tx               = _mm256_mul_ps(fscal,dx00);
 722             ty               = _mm256_mul_ps(fscal,dy00);
 723             tz               = _mm256_mul_ps(fscal,dz00);
 724
 725             /* Update vectorial force */
 726             fix0             = _mm256_add_ps(fix0,tx);
 727             fiy0             = _mm256_add_ps(fiy0,ty);
 728             fiz0             = _mm256_add_ps(fiz0,tz);
 729
 730             fjptrA             = f+j_coord_offsetA;
 731             fjptrB             = f+j_coord_offsetB;
 732             fjptrC             = f+j_coord_offsetC;
 733             fjptrD             = f+j_coord_offsetD;
 734             fjptrE             = f+j_coord_offsetE;
 735             fjptrF             = f+j_coord_offsetF;
 736             fjptrG             = f+j_coord_offsetG;
 737             fjptrH             = f+j_coord_offsetH;
 738             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 739
 740             }
 741
 742             /* Inner loop uses 66 flops */
 743         }
 744
 745         if(jidx<j_index_end)
 746         {
 747
 748             /* Get j neighbor index, and coordinate index */
 749             jnrlistA         = jjnr[jidx];
 750             jnrlistB         = jjnr[jidx+1];
 751             jnrlistC         = jjnr[jidx+2];
 752             jnrlistD         = jjnr[jidx+3];
 753             jnrlistE         = jjnr[jidx+4];
 754             jnrlistF         = jjnr[jidx+5];
 755             jnrlistG         = jjnr[jidx+6];
 756             jnrlistH         = jjnr[jidx+7];
 757             /* Sign of each element will be negative for non-real atoms.
 758              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 759              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 760              */
 761             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 762                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 763
 764             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 765             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 766             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 767             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 768             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 769             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 770             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 771             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 772             j_coord_offsetA  = DIM*jnrA;
 773             j_coord_offsetB  = DIM*jnrB;
 774             j_coord_offsetC  = DIM*jnrC;
 775             j_coord_offsetD  = DIM*jnrD;
 776             j_coord_offsetE  = DIM*jnrE;
 777             j_coord_offsetF  = DIM*jnrF;
 778             j_coord_offsetG  = DIM*jnrG;
 779             j_coord_offsetH  = DIM*jnrH;
 780
 781             /* load j atom coordinates */
 782             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 783                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 784                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 785                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 786                                                  &jx0,&jy0,&jz0);
 787
 788             /* Calculate displacement vector */
 789             dx00             = _mm256_sub_ps(ix0,jx0);
 790             dy00             = _mm256_sub_ps(iy0,jy0);
 791             dz00             = _mm256_sub_ps(iz0,jz0);
 792
 793             /* Calculate squared distance and things based on it */
 794             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 795
 796             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 797
 798             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 799
 800             /* Load parameters for j particles */
 801             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 802                                                                  charge+jnrC+0,charge+jnrD+0,
 803                                                                  charge+jnrE+0,charge+jnrF+0,
 804                                                                  charge+jnrG+0,charge+jnrH+0);
 805             vdwjidx0A        = 2*vdwtype[jnrA+0];
 806             vdwjidx0B        = 2*vdwtype[jnrB+0];
 807             vdwjidx0C        = 2*vdwtype[jnrC+0];
 808             vdwjidx0D        = 2*vdwtype[jnrD+0];
 809             vdwjidx0E        = 2*vdwtype[jnrE+0];
 810             vdwjidx0F        = 2*vdwtype[jnrF+0];
 811             vdwjidx0G        = 2*vdwtype[jnrG+0];
 812             vdwjidx0H        = 2*vdwtype[jnrH+0];
 813
 814             /**************************
 815              * CALCULATE INTERACTIONS *
 816              **************************/
 817
 818             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 819             {
 820
 821             r00              = _mm256_mul_ps(rsq00,rinv00);
 822             r00              = _mm256_andnot_ps(dummy_mask,r00);
 823
 824             /* Compute parameters for interactions between i and j atoms */
 825             qq00             = _mm256_mul_ps(iq0,jq0);
 826             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 827                                             vdwioffsetptr0+vdwjidx0B,
 828                                             vdwioffsetptr0+vdwjidx0C,
 829                                             vdwioffsetptr0+vdwjidx0D,
 830                                             vdwioffsetptr0+vdwjidx0E,
 831                                             vdwioffsetptr0+vdwjidx0F,
 832                                             vdwioffsetptr0+vdwjidx0G,
 833                                             vdwioffsetptr0+vdwjidx0H,
 834                                             &c6_00,&c12_00);
 835
 836             /* EWALD ELECTROSTATICS */
 837
 838             /* Analytical PME correction */
 839             zeta2            = _mm256_mul_ps(beta2,rsq00);
 840             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 841             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 842             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 843             felec            = _mm256_mul_ps(qq00,felec);
 844
 845             /* LENNARD-JONES DISPERSION/REPULSION */
 846
 847             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 848             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 849
 850             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 851
 852             fscal            = _mm256_add_ps(felec,fvdw);
 853
 854             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 855
 856             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 857
 858             /* Calculate temporary vectorial force */
 859             tx               = _mm256_mul_ps(fscal,dx00);
 860             ty               = _mm256_mul_ps(fscal,dy00);
 861             tz               = _mm256_mul_ps(fscal,dz00);
 862
 863             /* Update vectorial force */
 864             fix0             = _mm256_add_ps(fix0,tx);
 865             fiy0             = _mm256_add_ps(fiy0,ty);
 866             fiz0             = _mm256_add_ps(fiz0,tz);
 867
 868             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 869             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 870             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 871             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 872             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 873             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 874             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 875             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 876             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 877
 878             }
 879
 880             /* Inner loop uses 67 flops */
 881         }
 882
 883         /* End of innermost loop */
 884
 885         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 886                                                  f+i_coord_offset,fshift+i_shift_offset);
 887
 888         /* Increment number of inner iterations */
 889         inneriter                  += j_index_end - j_index_start;
 890
 891         /* Outer loop uses 7 flops */
 892     }
 893
 894     /* Increment number of outer iterations */
 895     outeriter        += nri;
 896
 897     /* Update outer/inner flops */
 898
 899     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*67);
 900 }