src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_256_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_256_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_avx_256_single
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_avx_256_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrE,jnrF,jnrG,jnrH;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  83     real             scratch[4*DIM];
  84     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     real *           vdwioffsetptr0;
  86     real *           vdwgridioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     int              nvdwtype;
  92     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  96     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  97     __m256           c6grid_00;
  98     real             *vdwgridparam;
  99     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 100     __m256           one_half  = _mm256_set1_ps(0.5);
 101     __m256           minus_one = _mm256_set1_ps(-1.0);
 102     __m256           dummy_mask,cutoff_mask;
 103     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 104     __m256           one     = _mm256_set1_ps(1.0);
 105     __m256           two     = _mm256_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120     vdwgridparam     = fr->ljpme_c6grid;
 121     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 122     ewclj            = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
 123     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 124
 125     rcutoff_scalar   = fr->ic->rvdw;
 126     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 127     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 128
 129     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 130     rvdw             = _mm256_set1_ps(fr->ic->rvdw);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138     j_coord_offsetE = 0;
 139     j_coord_offsetF = 0;
 140     j_coord_offsetG = 0;
 141     j_coord_offsetH = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     for(iidx=0;iidx<4*DIM;iidx++)
 147     {
 148         scratch[iidx] = 0.0;
 149     }
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 167
 168         fix0             = _mm256_setzero_ps();
 169         fiy0             = _mm256_setzero_ps();
 170         fiz0             = _mm256_setzero_ps();
 171
 172         /* Load parameters for i particles */
 173         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 174         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 175
 176         /* Reset potential sums */
 177         vvdwsum          = _mm256_setzero_ps();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             jnrC             = jjnr[jidx+2];
 187             jnrD             = jjnr[jidx+3];
 188             jnrE             = jjnr[jidx+4];
 189             jnrF             = jjnr[jidx+5];
 190             jnrG             = jjnr[jidx+6];
 191             jnrH             = jjnr[jidx+7];
 192             j_coord_offsetA  = DIM*jnrA;
 193             j_coord_offsetB  = DIM*jnrB;
 194             j_coord_offsetC  = DIM*jnrC;
 195             j_coord_offsetD  = DIM*jnrD;
 196             j_coord_offsetE  = DIM*jnrE;
 197             j_coord_offsetF  = DIM*jnrF;
 198             j_coord_offsetG  = DIM*jnrG;
 199             j_coord_offsetH  = DIM*jnrH;
 200
 201             /* load j atom coordinates */
 202             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 203                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 204                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 205                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 206                                                  &jx0,&jy0,&jz0);
 207
 208             /* Calculate displacement vector */
 209             dx00             = _mm256_sub_ps(ix0,jx0);
 210             dy00             = _mm256_sub_ps(iy0,jy0);
 211             dz00             = _mm256_sub_ps(iz0,jz0);
 212
 213             /* Calculate squared distance and things based on it */
 214             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 215
 216             rinv00           = avx256_invsqrt_f(rsq00);
 217
 218             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 219
 220             /* Load parameters for j particles */
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223             vdwjidx0C        = 2*vdwtype[jnrC+0];
 224             vdwjidx0D        = 2*vdwtype[jnrD+0];
 225             vdwjidx0E        = 2*vdwtype[jnrE+0];
 226             vdwjidx0F        = 2*vdwtype[jnrF+0];
 227             vdwjidx0G        = 2*vdwtype[jnrG+0];
 228             vdwjidx0H        = 2*vdwtype[jnrH+0];
 229
 230             /**************************
 231              * CALCULATE INTERACTIONS *
 232              **************************/
 233
 234             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 235             {
 236
 237             r00              = _mm256_mul_ps(rsq00,rinv00);
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 241                                             vdwioffsetptr0+vdwjidx0B,
 242                                             vdwioffsetptr0+vdwjidx0C,
 243                                             vdwioffsetptr0+vdwjidx0D,
 244                                             vdwioffsetptr0+vdwjidx0E,
 245                                             vdwioffsetptr0+vdwjidx0F,
 246                                             vdwioffsetptr0+vdwjidx0G,
 247                                             vdwioffsetptr0+vdwjidx0H,
 248                                             &c6_00,&c12_00);
 249
 250             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 251                                                                   vdwgridioffsetptr0+vdwjidx0B,
 252                                                                   vdwgridioffsetptr0+vdwjidx0C,
 253                                                                   vdwgridioffsetptr0+vdwjidx0D,
 254                                                                   vdwgridioffsetptr0+vdwjidx0E,
 255                                                                   vdwgridioffsetptr0+vdwjidx0F,
 256                                                                   vdwgridioffsetptr0+vdwjidx0G,
 257                                                                   vdwgridioffsetptr0+vdwjidx0H);
 258
 259             /* Analytical LJ-PME */
 260             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 261             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 262             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 263             exponent         = avx256_exp_f(ewcljrsq);
 264             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 265             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 266             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 267             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 268             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 269             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) ,
 270                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 271             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 272             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),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             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 278             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 279
 280             fscal            = fvdw;
 281
 282             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = _mm256_mul_ps(fscal,dx00);
 286             ty               = _mm256_mul_ps(fscal,dy00);
 287             tz               = _mm256_mul_ps(fscal,dz00);
 288
 289             /* Update vectorial force */
 290             fix0             = _mm256_add_ps(fix0,tx);
 291             fiy0             = _mm256_add_ps(fiy0,ty);
 292             fiz0             = _mm256_add_ps(fiz0,tz);
 293
 294             fjptrA             = f+j_coord_offsetA;
 295             fjptrB             = f+j_coord_offsetB;
 296             fjptrC             = f+j_coord_offsetC;
 297             fjptrD             = f+j_coord_offsetD;
 298             fjptrE             = f+j_coord_offsetE;
 299             fjptrF             = f+j_coord_offsetF;
 300             fjptrG             = f+j_coord_offsetG;
 301             fjptrH             = f+j_coord_offsetH;
 302             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 303
 304             }
 305
 306             /* Inner loop uses 62 flops */
 307         }
 308
 309         if(jidx<j_index_end)
 310         {
 311
 312             /* Get j neighbor index, and coordinate index */
 313             jnrlistA         = jjnr[jidx];
 314             jnrlistB         = jjnr[jidx+1];
 315             jnrlistC         = jjnr[jidx+2];
 316             jnrlistD         = jjnr[jidx+3];
 317             jnrlistE         = jjnr[jidx+4];
 318             jnrlistF         = jjnr[jidx+5];
 319             jnrlistG         = jjnr[jidx+6];
 320             jnrlistH         = jjnr[jidx+7];
 321             /* Sign of each element will be negative for non-real atoms.
 322              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 323              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 324              */
 325             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 326                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 327
 328             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 329             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 330             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 331             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 332             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 333             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 334             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 335             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 336             j_coord_offsetA  = DIM*jnrA;
 337             j_coord_offsetB  = DIM*jnrB;
 338             j_coord_offsetC  = DIM*jnrC;
 339             j_coord_offsetD  = DIM*jnrD;
 340             j_coord_offsetE  = DIM*jnrE;
 341             j_coord_offsetF  = DIM*jnrF;
 342             j_coord_offsetG  = DIM*jnrG;
 343             j_coord_offsetH  = DIM*jnrH;
 344
 345             /* load j atom coordinates */
 346             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 347                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 348                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 349                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 350                                                  &jx0,&jy0,&jz0);
 351
 352             /* Calculate displacement vector */
 353             dx00             = _mm256_sub_ps(ix0,jx0);
 354             dy00             = _mm256_sub_ps(iy0,jy0);
 355             dz00             = _mm256_sub_ps(iz0,jz0);
 356
 357             /* Calculate squared distance and things based on it */
 358             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 359
 360             rinv00           = avx256_invsqrt_f(rsq00);
 361
 362             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 363
 364             /* Load parameters for j particles */
 365             vdwjidx0A        = 2*vdwtype[jnrA+0];
 366             vdwjidx0B        = 2*vdwtype[jnrB+0];
 367             vdwjidx0C        = 2*vdwtype[jnrC+0];
 368             vdwjidx0D        = 2*vdwtype[jnrD+0];
 369             vdwjidx0E        = 2*vdwtype[jnrE+0];
 370             vdwjidx0F        = 2*vdwtype[jnrF+0];
 371             vdwjidx0G        = 2*vdwtype[jnrG+0];
 372             vdwjidx0H        = 2*vdwtype[jnrH+0];
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 379             {
 380
 381             r00              = _mm256_mul_ps(rsq00,rinv00);
 382             r00              = _mm256_andnot_ps(dummy_mask,r00);
 383
 384             /* Compute parameters for interactions between i and j atoms */
 385             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 386                                             vdwioffsetptr0+vdwjidx0B,
 387                                             vdwioffsetptr0+vdwjidx0C,
 388                                             vdwioffsetptr0+vdwjidx0D,
 389                                             vdwioffsetptr0+vdwjidx0E,
 390                                             vdwioffsetptr0+vdwjidx0F,
 391                                             vdwioffsetptr0+vdwjidx0G,
 392                                             vdwioffsetptr0+vdwjidx0H,
 393                                             &c6_00,&c12_00);
 394
 395             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 396                                                                   vdwgridioffsetptr0+vdwjidx0B,
 397                                                                   vdwgridioffsetptr0+vdwjidx0C,
 398                                                                   vdwgridioffsetptr0+vdwjidx0D,
 399                                                                   vdwgridioffsetptr0+vdwjidx0E,
 400                                                                   vdwgridioffsetptr0+vdwjidx0F,
 401                                                                   vdwgridioffsetptr0+vdwjidx0G,
 402                                                                   vdwgridioffsetptr0+vdwjidx0H);
 403
 404             /* Analytical LJ-PME */
 405             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 406             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 407             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 408             exponent         = avx256_exp_f(ewcljrsq);
 409             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 410             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 411             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 412             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 413             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 414             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) ,
 415                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 416             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 417             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 418
 419             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 420
 421             /* Update potential sum for this i atom from the interaction with this j atom. */
 422             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 423             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 424             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 425
 426             fscal            = fvdw;
 427
 428             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 429
 430             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm256_mul_ps(fscal,dx00);
 434             ty               = _mm256_mul_ps(fscal,dy00);
 435             tz               = _mm256_mul_ps(fscal,dz00);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm256_add_ps(fix0,tx);
 439             fiy0             = _mm256_add_ps(fiy0,ty);
 440             fiz0             = _mm256_add_ps(fiz0,tz);
 441
 442             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 443             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 444             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 445             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 446             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 447             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 448             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 449             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 450             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 451
 452             }
 453
 454             /* Inner loop uses 63 flops */
 455         }
 456
 457         /* End of innermost loop */
 458
 459         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 460                                                  f+i_coord_offset,fshift+i_shift_offset);
 461
 462         ggid                        = gid[iidx];
 463         /* Update potential energies */
 464         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 465
 466         /* Increment number of inner iterations */
 467         inneriter                  += j_index_end - j_index_start;
 468
 469         /* Outer loop uses 7 flops */
 470     }
 471
 472     /* Increment number of outer iterations */
 473     outeriter        += nri;
 474
 475     /* Update outer/inner flops */
 476
 477     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*63);
 478 }
 479 /*
 480  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_single
 481  * Electrostatics interaction: None
 482  * VdW interaction:            LJEwald
 483  * Geometry:                   Particle-Particle
 484  * Calculate force/pot:        Force
 485  */
 486 void
 487 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_single
 488                     (t_nblist                    * gmx_restrict       nlist,
 489                      rvec                        * gmx_restrict          xx,
 490                      rvec                        * gmx_restrict          ff,
 491                      struct t_forcerec           * gmx_restrict          fr,
 492                      t_mdatoms                   * gmx_restrict     mdatoms,
 493                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 494                      t_nrnb                      * gmx_restrict        nrnb)
 495 {
 496     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 497      * just 0 for non-waters.
 498      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 499      * jnr indices corresponding to data put in the four positions in the SIMD register.
 500      */
 501     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 502     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 503     int              jnrA,jnrB,jnrC,jnrD;
 504     int              jnrE,jnrF,jnrG,jnrH;
 505     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 506     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 507     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 508     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 509     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 510     real             rcutoff_scalar;
 511     real             *shiftvec,*fshift,*x,*f;
 512     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 513     real             scratch[4*DIM];
 514     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 515     real *           vdwioffsetptr0;
 516     real *           vdwgridioffsetptr0;
 517     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 518     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 519     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 520     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 521     int              nvdwtype;
 522     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 523     int              *vdwtype;
 524     real             *vdwparam;
 525     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 526     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 527     __m256           c6grid_00;
 528     real             *vdwgridparam;
 529     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 530     __m256           one_half  = _mm256_set1_ps(0.5);
 531     __m256           minus_one = _mm256_set1_ps(-1.0);
 532     __m256           dummy_mask,cutoff_mask;
 533     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 534     __m256           one     = _mm256_set1_ps(1.0);
 535     __m256           two     = _mm256_set1_ps(2.0);
 536     x                = xx[0];
 537     f                = ff[0];
 538
 539     nri              = nlist->nri;
 540     iinr             = nlist->iinr;
 541     jindex           = nlist->jindex;
 542     jjnr             = nlist->jjnr;
 543     shiftidx         = nlist->shift;
 544     gid              = nlist->gid;
 545     shiftvec         = fr->shift_vec[0];
 546     fshift           = fr->fshift[0];
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550     vdwgridparam     = fr->ljpme_c6grid;
 551     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 552     ewclj            = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
 553     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 554
 555     rcutoff_scalar   = fr->ic->rvdw;
 556     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 557     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 558
 559     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 560     rvdw             = _mm256_set1_ps(fr->ic->rvdw);
 561
 562     /* Avoid stupid compiler warnings */
 563     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 564     j_coord_offsetA = 0;
 565     j_coord_offsetB = 0;
 566     j_coord_offsetC = 0;
 567     j_coord_offsetD = 0;
 568     j_coord_offsetE = 0;
 569     j_coord_offsetF = 0;
 570     j_coord_offsetG = 0;
 571     j_coord_offsetH = 0;
 572
 573     outeriter        = 0;
 574     inneriter        = 0;
 575
 576     for(iidx=0;iidx<4*DIM;iidx++)
 577     {
 578         scratch[iidx] = 0.0;
 579     }
 580
 581     /* Start outer loop over neighborlists */
 582     for(iidx=0; iidx<nri; iidx++)
 583     {
 584         /* Load shift vector for this list */
 585         i_shift_offset   = DIM*shiftidx[iidx];
 586
 587         /* Load limits for loop over neighbors */
 588         j_index_start    = jindex[iidx];
 589         j_index_end      = jindex[iidx+1];
 590
 591         /* Get outer coordinate index */
 592         inr              = iinr[iidx];
 593         i_coord_offset   = DIM*inr;
 594
 595         /* Load i particle coords and add shift vector */
 596         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 597
 598         fix0             = _mm256_setzero_ps();
 599         fiy0             = _mm256_setzero_ps();
 600         fiz0             = _mm256_setzero_ps();
 601
 602         /* Load parameters for i particles */
 603         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 604         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 605
 606         /* Start inner kernel loop */
 607         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 608         {
 609
 610             /* Get j neighbor index, and coordinate index */
 611             jnrA             = jjnr[jidx];
 612             jnrB             = jjnr[jidx+1];
 613             jnrC             = jjnr[jidx+2];
 614             jnrD             = jjnr[jidx+3];
 615             jnrE             = jjnr[jidx+4];
 616             jnrF             = jjnr[jidx+5];
 617             jnrG             = jjnr[jidx+6];
 618             jnrH             = jjnr[jidx+7];
 619             j_coord_offsetA  = DIM*jnrA;
 620             j_coord_offsetB  = DIM*jnrB;
 621             j_coord_offsetC  = DIM*jnrC;
 622             j_coord_offsetD  = DIM*jnrD;
 623             j_coord_offsetE  = DIM*jnrE;
 624             j_coord_offsetF  = DIM*jnrF;
 625             j_coord_offsetG  = DIM*jnrG;
 626             j_coord_offsetH  = DIM*jnrH;
 627
 628             /* load j atom coordinates */
 629             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 630                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 631                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 632                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 633                                                  &jx0,&jy0,&jz0);
 634
 635             /* Calculate displacement vector */
 636             dx00             = _mm256_sub_ps(ix0,jx0);
 637             dy00             = _mm256_sub_ps(iy0,jy0);
 638             dz00             = _mm256_sub_ps(iz0,jz0);
 639
 640             /* Calculate squared distance and things based on it */
 641             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 642
 643             rinv00           = avx256_invsqrt_f(rsq00);
 644
 645             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 646
 647             /* Load parameters for j particles */
 648             vdwjidx0A        = 2*vdwtype[jnrA+0];
 649             vdwjidx0B        = 2*vdwtype[jnrB+0];
 650             vdwjidx0C        = 2*vdwtype[jnrC+0];
 651             vdwjidx0D        = 2*vdwtype[jnrD+0];
 652             vdwjidx0E        = 2*vdwtype[jnrE+0];
 653             vdwjidx0F        = 2*vdwtype[jnrF+0];
 654             vdwjidx0G        = 2*vdwtype[jnrG+0];
 655             vdwjidx0H        = 2*vdwtype[jnrH+0];
 656
 657             /**************************
 658              * CALCULATE INTERACTIONS *
 659              **************************/
 660
 661             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 662             {
 663
 664             r00              = _mm256_mul_ps(rsq00,rinv00);
 665
 666             /* Compute parameters for interactions between i and j atoms */
 667             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 668                                             vdwioffsetptr0+vdwjidx0B,
 669                                             vdwioffsetptr0+vdwjidx0C,
 670                                             vdwioffsetptr0+vdwjidx0D,
 671                                             vdwioffsetptr0+vdwjidx0E,
 672                                             vdwioffsetptr0+vdwjidx0F,
 673                                             vdwioffsetptr0+vdwjidx0G,
 674                                             vdwioffsetptr0+vdwjidx0H,
 675                                             &c6_00,&c12_00);
 676
 677             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 678                                                                   vdwgridioffsetptr0+vdwjidx0B,
 679                                                                   vdwgridioffsetptr0+vdwjidx0C,
 680                                                                   vdwgridioffsetptr0+vdwjidx0D,
 681                                                                   vdwgridioffsetptr0+vdwjidx0E,
 682                                                                   vdwgridioffsetptr0+vdwjidx0F,
 683                                                                   vdwgridioffsetptr0+vdwjidx0G,
 684                                                                   vdwgridioffsetptr0+vdwjidx0H);
 685
 686             /* Analytical LJ-PME */
 687             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 688             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 689             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 690             exponent         = avx256_exp_f(ewcljrsq);
 691             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 692             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 693             /* f6A = 6 * C6grid * (1 - poly) */
 694             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 695             /* f6B = C6grid * exponent * beta^6 */
 696             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 697             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 698             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 699
 700             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 701
 702             fscal            = fvdw;
 703
 704             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 705
 706             /* Calculate temporary vectorial force */
 707             tx               = _mm256_mul_ps(fscal,dx00);
 708             ty               = _mm256_mul_ps(fscal,dy00);
 709             tz               = _mm256_mul_ps(fscal,dz00);
 710
 711             /* Update vectorial force */
 712             fix0             = _mm256_add_ps(fix0,tx);
 713             fiy0             = _mm256_add_ps(fiy0,ty);
 714             fiz0             = _mm256_add_ps(fiz0,tz);
 715
 716             fjptrA             = f+j_coord_offsetA;
 717             fjptrB             = f+j_coord_offsetB;
 718             fjptrC             = f+j_coord_offsetC;
 719             fjptrD             = f+j_coord_offsetD;
 720             fjptrE             = f+j_coord_offsetE;
 721             fjptrF             = f+j_coord_offsetF;
 722             fjptrG             = f+j_coord_offsetG;
 723             fjptrH             = f+j_coord_offsetH;
 724             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 725
 726             }
 727
 728             /* Inner loop uses 49 flops */
 729         }
 730
 731         if(jidx<j_index_end)
 732         {
 733
 734             /* Get j neighbor index, and coordinate index */
 735             jnrlistA         = jjnr[jidx];
 736             jnrlistB         = jjnr[jidx+1];
 737             jnrlistC         = jjnr[jidx+2];
 738             jnrlistD         = jjnr[jidx+3];
 739             jnrlistE         = jjnr[jidx+4];
 740             jnrlistF         = jjnr[jidx+5];
 741             jnrlistG         = jjnr[jidx+6];
 742             jnrlistH         = jjnr[jidx+7];
 743             /* Sign of each element will be negative for non-real atoms.
 744              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 745              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 746              */
 747             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 748                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 749
 750             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 751             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 752             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 753             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 754             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 755             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 756             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 757             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 758             j_coord_offsetA  = DIM*jnrA;
 759             j_coord_offsetB  = DIM*jnrB;
 760             j_coord_offsetC  = DIM*jnrC;
 761             j_coord_offsetD  = DIM*jnrD;
 762             j_coord_offsetE  = DIM*jnrE;
 763             j_coord_offsetF  = DIM*jnrF;
 764             j_coord_offsetG  = DIM*jnrG;
 765             j_coord_offsetH  = DIM*jnrH;
 766
 767             /* load j atom coordinates */
 768             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 769                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 770                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 771                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 772                                                  &jx0,&jy0,&jz0);
 773
 774             /* Calculate displacement vector */
 775             dx00             = _mm256_sub_ps(ix0,jx0);
 776             dy00             = _mm256_sub_ps(iy0,jy0);
 777             dz00             = _mm256_sub_ps(iz0,jz0);
 778
 779             /* Calculate squared distance and things based on it */
 780             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 781
 782             rinv00           = avx256_invsqrt_f(rsq00);
 783
 784             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 785
 786             /* Load parameters for j particles */
 787             vdwjidx0A        = 2*vdwtype[jnrA+0];
 788             vdwjidx0B        = 2*vdwtype[jnrB+0];
 789             vdwjidx0C        = 2*vdwtype[jnrC+0];
 790             vdwjidx0D        = 2*vdwtype[jnrD+0];
 791             vdwjidx0E        = 2*vdwtype[jnrE+0];
 792             vdwjidx0F        = 2*vdwtype[jnrF+0];
 793             vdwjidx0G        = 2*vdwtype[jnrG+0];
 794             vdwjidx0H        = 2*vdwtype[jnrH+0];
 795
 796             /**************************
 797              * CALCULATE INTERACTIONS *
 798              **************************/
 799
 800             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 801             {
 802
 803             r00              = _mm256_mul_ps(rsq00,rinv00);
 804             r00              = _mm256_andnot_ps(dummy_mask,r00);
 805
 806             /* Compute parameters for interactions between i and j atoms */
 807             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 808                                             vdwioffsetptr0+vdwjidx0B,
 809                                             vdwioffsetptr0+vdwjidx0C,
 810                                             vdwioffsetptr0+vdwjidx0D,
 811                                             vdwioffsetptr0+vdwjidx0E,
 812                                             vdwioffsetptr0+vdwjidx0F,
 813                                             vdwioffsetptr0+vdwjidx0G,
 814                                             vdwioffsetptr0+vdwjidx0H,
 815                                             &c6_00,&c12_00);
 816
 817             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 818                                                                   vdwgridioffsetptr0+vdwjidx0B,
 819                                                                   vdwgridioffsetptr0+vdwjidx0C,
 820                                                                   vdwgridioffsetptr0+vdwjidx0D,
 821                                                                   vdwgridioffsetptr0+vdwjidx0E,
 822                                                                   vdwgridioffsetptr0+vdwjidx0F,
 823                                                                   vdwgridioffsetptr0+vdwjidx0G,
 824                                                                   vdwgridioffsetptr0+vdwjidx0H);
 825
 826             /* Analytical LJ-PME */
 827             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 828             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 829             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 830             exponent         = avx256_exp_f(ewcljrsq);
 831             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 832             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 833             /* f6A = 6 * C6grid * (1 - poly) */
 834             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 835             /* f6B = C6grid * exponent * beta^6 */
 836             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 837             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 838             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 839
 840             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 841
 842             fscal            = fvdw;
 843
 844             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 845
 846             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 847
 848             /* Calculate temporary vectorial force */
 849             tx               = _mm256_mul_ps(fscal,dx00);
 850             ty               = _mm256_mul_ps(fscal,dy00);
 851             tz               = _mm256_mul_ps(fscal,dz00);
 852
 853             /* Update vectorial force */
 854             fix0             = _mm256_add_ps(fix0,tx);
 855             fiy0             = _mm256_add_ps(fiy0,ty);
 856             fiz0             = _mm256_add_ps(fiz0,tz);
 857
 858             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 859             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 860             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 861             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 862             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 863             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 864             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 865             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 866             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 867
 868             }
 869
 870             /* Inner loop uses 50 flops */
 871         }
 872
 873         /* End of innermost loop */
 874
 875         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 876                                                  f+i_coord_offset,fshift+i_shift_offset);
 877
 878         /* Increment number of inner iterations */
 879         inneriter                  += j_index_end - j_index_start;
 880
 881         /* Outer loop uses 6 flops */
 882     }
 883
 884     /* Increment number of outer iterations */
 885     outeriter        += nri;
 886
 887     /* Update outer/inner flops */
 888
 889     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*50);
 890 }