src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  93     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  97     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 104     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 105     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 106     real             rswitch_scalar,d_scalar;
 107     __m256           dummy_mask,cutoff_mask;
 108     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 109     __m256           one     = _mm256_set1_ps(1.0);
 110     __m256           two     = _mm256_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm256_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = _mm256_set1_ps(fr->ic->k_rf);
 125     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 126     crf              = _mm256_set1_ps(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 134     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 135     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 136     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 141     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 142
 143     rswitch_scalar   = fr->rvdw_switch;
 144     rswitch          = _mm256_set1_ps(rswitch_scalar);
 145     /* Setup switch parameters */
 146     d_scalar         = rcutoff_scalar-rswitch_scalar;
 147     d                = _mm256_set1_ps(d_scalar);
 148     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 149     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 150     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 151     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 152     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 153     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159     j_coord_offsetC = 0;
 160     j_coord_offsetD = 0;
 161     j_coord_offsetE = 0;
 162     j_coord_offsetF = 0;
 163     j_coord_offsetG = 0;
 164     j_coord_offsetH = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     for(iidx=0;iidx<4*DIM;iidx++)
 170     {
 171         scratch[iidx] = 0.0;
 172     }
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 190                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 191
 192         fix0             = _mm256_setzero_ps();
 193         fiy0             = _mm256_setzero_ps();
 194         fiz0             = _mm256_setzero_ps();
 195         fix1             = _mm256_setzero_ps();
 196         fiy1             = _mm256_setzero_ps();
 197         fiz1             = _mm256_setzero_ps();
 198         fix2             = _mm256_setzero_ps();
 199         fiy2             = _mm256_setzero_ps();
 200         fiz2             = _mm256_setzero_ps();
 201
 202         /* Reset potential sums */
 203         velecsum         = _mm256_setzero_ps();
 204         vvdwsum          = _mm256_setzero_ps();
 205
 206         /* Start inner kernel loop */
 207         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 208         {
 209
 210             /* Get j neighbor index, and coordinate index */
 211             jnrA             = jjnr[jidx];
 212             jnrB             = jjnr[jidx+1];
 213             jnrC             = jjnr[jidx+2];
 214             jnrD             = jjnr[jidx+3];
 215             jnrE             = jjnr[jidx+4];
 216             jnrF             = jjnr[jidx+5];
 217             jnrG             = jjnr[jidx+6];
 218             jnrH             = jjnr[jidx+7];
 219             j_coord_offsetA  = DIM*jnrA;
 220             j_coord_offsetB  = DIM*jnrB;
 221             j_coord_offsetC  = DIM*jnrC;
 222             j_coord_offsetD  = DIM*jnrD;
 223             j_coord_offsetE  = DIM*jnrE;
 224             j_coord_offsetF  = DIM*jnrF;
 225             j_coord_offsetG  = DIM*jnrG;
 226             j_coord_offsetH  = DIM*jnrH;
 227
 228             /* load j atom coordinates */
 229             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 231                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 232                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 233                                                  &jx0,&jy0,&jz0);
 234
 235             /* Calculate displacement vector */
 236             dx00             = _mm256_sub_ps(ix0,jx0);
 237             dy00             = _mm256_sub_ps(iy0,jy0);
 238             dz00             = _mm256_sub_ps(iz0,jz0);
 239             dx10             = _mm256_sub_ps(ix1,jx0);
 240             dy10             = _mm256_sub_ps(iy1,jy0);
 241             dz10             = _mm256_sub_ps(iz1,jz0);
 242             dx20             = _mm256_sub_ps(ix2,jx0);
 243             dy20             = _mm256_sub_ps(iy2,jy0);
 244             dz20             = _mm256_sub_ps(iz2,jz0);
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 248             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 249             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 250
 251             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 252             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 253             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 254
 255             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 256             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 257             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 258
 259             /* Load parameters for j particles */
 260             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 261                                                                  charge+jnrC+0,charge+jnrD+0,
 262                                                                  charge+jnrE+0,charge+jnrF+0,
 263                                                                  charge+jnrG+0,charge+jnrH+0);
 264             vdwjidx0A        = 2*vdwtype[jnrA+0];
 265             vdwjidx0B        = 2*vdwtype[jnrB+0];
 266             vdwjidx0C        = 2*vdwtype[jnrC+0];
 267             vdwjidx0D        = 2*vdwtype[jnrD+0];
 268             vdwjidx0E        = 2*vdwtype[jnrE+0];
 269             vdwjidx0F        = 2*vdwtype[jnrF+0];
 270             vdwjidx0G        = 2*vdwtype[jnrG+0];
 271             vdwjidx0H        = 2*vdwtype[jnrH+0];
 272
 273             fjx0             = _mm256_setzero_ps();
 274             fjy0             = _mm256_setzero_ps();
 275             fjz0             = _mm256_setzero_ps();
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 282             {
 283
 284             r00              = _mm256_mul_ps(rsq00,rinv00);
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             qq00             = _mm256_mul_ps(iq0,jq0);
 288             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 289                                             vdwioffsetptr0+vdwjidx0B,
 290                                             vdwioffsetptr0+vdwjidx0C,
 291                                             vdwioffsetptr0+vdwjidx0D,
 292                                             vdwioffsetptr0+vdwjidx0E,
 293                                             vdwioffsetptr0+vdwjidx0F,
 294                                             vdwioffsetptr0+vdwjidx0G,
 295                                             vdwioffsetptr0+vdwjidx0H,
 296                                             &c6_00,&c12_00);
 297
 298             /* REACTION-FIELD ELECTROSTATICS */
 299             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 300             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 301
 302             /* LENNARD-JONES DISPERSION/REPULSION */
 303
 304             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 305             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 306             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 307             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 308             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 309
 310             d                = _mm256_sub_ps(r00,rswitch);
 311             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 312             d2               = _mm256_mul_ps(d,d);
 313             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 314
 315             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 316
 317             /* Evaluate switch function */
 318             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 319             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 320             vvdw             = _mm256_mul_ps(vvdw,sw);
 321             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velec            = _mm256_and_ps(velec,cutoff_mask);
 325             velecsum         = _mm256_add_ps(velecsum,velec);
 326             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 327             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 328
 329             fscal            = _mm256_add_ps(felec,fvdw);
 330
 331             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = _mm256_mul_ps(fscal,dx00);
 335             ty               = _mm256_mul_ps(fscal,dy00);
 336             tz               = _mm256_mul_ps(fscal,dz00);
 337
 338             /* Update vectorial force */
 339             fix0             = _mm256_add_ps(fix0,tx);
 340             fiy0             = _mm256_add_ps(fiy0,ty);
 341             fiz0             = _mm256_add_ps(fiz0,tz);
 342
 343             fjx0             = _mm256_add_ps(fjx0,tx);
 344             fjy0             = _mm256_add_ps(fjy0,ty);
 345             fjz0             = _mm256_add_ps(fjz0,tz);
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 354             {
 355
 356             /* Compute parameters for interactions between i and j atoms */
 357             qq10             = _mm256_mul_ps(iq1,jq0);
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 361             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 362
 363             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 364
 365             /* Update potential sum for this i atom from the interaction with this j atom. */
 366             velec            = _mm256_and_ps(velec,cutoff_mask);
 367             velecsum         = _mm256_add_ps(velecsum,velec);
 368
 369             fscal            = felec;
 370
 371             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = _mm256_mul_ps(fscal,dx10);
 375             ty               = _mm256_mul_ps(fscal,dy10);
 376             tz               = _mm256_mul_ps(fscal,dz10);
 377
 378             /* Update vectorial force */
 379             fix1             = _mm256_add_ps(fix1,tx);
 380             fiy1             = _mm256_add_ps(fiy1,ty);
 381             fiz1             = _mm256_add_ps(fiz1,tz);
 382
 383             fjx0             = _mm256_add_ps(fjx0,tx);
 384             fjy0             = _mm256_add_ps(fjy0,ty);
 385             fjz0             = _mm256_add_ps(fjz0,tz);
 386
 387             }
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 394             {
 395
 396             /* Compute parameters for interactions between i and j atoms */
 397             qq20             = _mm256_mul_ps(iq2,jq0);
 398
 399             /* REACTION-FIELD ELECTROSTATICS */
 400             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 401             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 402
 403             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 404
 405             /* Update potential sum for this i atom from the interaction with this j atom. */
 406             velec            = _mm256_and_ps(velec,cutoff_mask);
 407             velecsum         = _mm256_add_ps(velecsum,velec);
 408
 409             fscal            = felec;
 410
 411             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = _mm256_mul_ps(fscal,dx20);
 415             ty               = _mm256_mul_ps(fscal,dy20);
 416             tz               = _mm256_mul_ps(fscal,dz20);
 417
 418             /* Update vectorial force */
 419             fix2             = _mm256_add_ps(fix2,tx);
 420             fiy2             = _mm256_add_ps(fiy2,ty);
 421             fiz2             = _mm256_add_ps(fiz2,tz);
 422
 423             fjx0             = _mm256_add_ps(fjx0,tx);
 424             fjy0             = _mm256_add_ps(fjy0,ty);
 425             fjz0             = _mm256_add_ps(fjz0,tz);
 426
 427             }
 428
 429             fjptrA             = f+j_coord_offsetA;
 430             fjptrB             = f+j_coord_offsetB;
 431             fjptrC             = f+j_coord_offsetC;
 432             fjptrD             = f+j_coord_offsetD;
 433             fjptrE             = f+j_coord_offsetE;
 434             fjptrF             = f+j_coord_offsetF;
 435             fjptrG             = f+j_coord_offsetG;
 436             fjptrH             = f+j_coord_offsetH;
 437
 438             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 439
 440             /* Inner loop uses 145 flops */
 441         }
 442
 443         if(jidx<j_index_end)
 444         {
 445
 446             /* Get j neighbor index, and coordinate index */
 447             jnrlistA         = jjnr[jidx];
 448             jnrlistB         = jjnr[jidx+1];
 449             jnrlistC         = jjnr[jidx+2];
 450             jnrlistD         = jjnr[jidx+3];
 451             jnrlistE         = jjnr[jidx+4];
 452             jnrlistF         = jjnr[jidx+5];
 453             jnrlistG         = jjnr[jidx+6];
 454             jnrlistH         = jjnr[jidx+7];
 455             /* Sign of each element will be negative for non-real atoms.
 456              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 457              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 458              */
 459             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 460                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 461
 462             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 463             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 464             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 465             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 466             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 467             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 468             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 469             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 470             j_coord_offsetA  = DIM*jnrA;
 471             j_coord_offsetB  = DIM*jnrB;
 472             j_coord_offsetC  = DIM*jnrC;
 473             j_coord_offsetD  = DIM*jnrD;
 474             j_coord_offsetE  = DIM*jnrE;
 475             j_coord_offsetF  = DIM*jnrF;
 476             j_coord_offsetG  = DIM*jnrG;
 477             j_coord_offsetH  = DIM*jnrH;
 478
 479             /* load j atom coordinates */
 480             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 481                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 482                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 483                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 484                                                  &jx0,&jy0,&jz0);
 485
 486             /* Calculate displacement vector */
 487             dx00             = _mm256_sub_ps(ix0,jx0);
 488             dy00             = _mm256_sub_ps(iy0,jy0);
 489             dz00             = _mm256_sub_ps(iz0,jz0);
 490             dx10             = _mm256_sub_ps(ix1,jx0);
 491             dy10             = _mm256_sub_ps(iy1,jy0);
 492             dz10             = _mm256_sub_ps(iz1,jz0);
 493             dx20             = _mm256_sub_ps(ix2,jx0);
 494             dy20             = _mm256_sub_ps(iy2,jy0);
 495             dz20             = _mm256_sub_ps(iz2,jz0);
 496
 497             /* Calculate squared distance and things based on it */
 498             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 499             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 500             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 501
 502             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 503             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 504             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 505
 506             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 507             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 508             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 509
 510             /* Load parameters for j particles */
 511             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 512                                                                  charge+jnrC+0,charge+jnrD+0,
 513                                                                  charge+jnrE+0,charge+jnrF+0,
 514                                                                  charge+jnrG+0,charge+jnrH+0);
 515             vdwjidx0A        = 2*vdwtype[jnrA+0];
 516             vdwjidx0B        = 2*vdwtype[jnrB+0];
 517             vdwjidx0C        = 2*vdwtype[jnrC+0];
 518             vdwjidx0D        = 2*vdwtype[jnrD+0];
 519             vdwjidx0E        = 2*vdwtype[jnrE+0];
 520             vdwjidx0F        = 2*vdwtype[jnrF+0];
 521             vdwjidx0G        = 2*vdwtype[jnrG+0];
 522             vdwjidx0H        = 2*vdwtype[jnrH+0];
 523
 524             fjx0             = _mm256_setzero_ps();
 525             fjy0             = _mm256_setzero_ps();
 526             fjz0             = _mm256_setzero_ps();
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 533             {
 534
 535             r00              = _mm256_mul_ps(rsq00,rinv00);
 536             r00              = _mm256_andnot_ps(dummy_mask,r00);
 537
 538             /* Compute parameters for interactions between i and j atoms */
 539             qq00             = _mm256_mul_ps(iq0,jq0);
 540             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 541                                             vdwioffsetptr0+vdwjidx0B,
 542                                             vdwioffsetptr0+vdwjidx0C,
 543                                             vdwioffsetptr0+vdwjidx0D,
 544                                             vdwioffsetptr0+vdwjidx0E,
 545                                             vdwioffsetptr0+vdwjidx0F,
 546                                             vdwioffsetptr0+vdwjidx0G,
 547                                             vdwioffsetptr0+vdwjidx0H,
 548                                             &c6_00,&c12_00);
 549
 550             /* REACTION-FIELD ELECTROSTATICS */
 551             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 552             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 553
 554             /* LENNARD-JONES DISPERSION/REPULSION */
 555
 556             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 557             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 558             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 559             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 560             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 561
 562             d                = _mm256_sub_ps(r00,rswitch);
 563             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 564             d2               = _mm256_mul_ps(d,d);
 565             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 566
 567             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 568
 569             /* Evaluate switch function */
 570             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 571             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 572             vvdw             = _mm256_mul_ps(vvdw,sw);
 573             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm256_and_ps(velec,cutoff_mask);
 577             velec            = _mm256_andnot_ps(dummy_mask,velec);
 578             velecsum         = _mm256_add_ps(velecsum,velec);
 579             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 580             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 581             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 582
 583             fscal            = _mm256_add_ps(felec,fvdw);
 584
 585             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 586
 587             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = _mm256_mul_ps(fscal,dx00);
 591             ty               = _mm256_mul_ps(fscal,dy00);
 592             tz               = _mm256_mul_ps(fscal,dz00);
 593
 594             /* Update vectorial force */
 595             fix0             = _mm256_add_ps(fix0,tx);
 596             fiy0             = _mm256_add_ps(fiy0,ty);
 597             fiz0             = _mm256_add_ps(fiz0,tz);
 598
 599             fjx0             = _mm256_add_ps(fjx0,tx);
 600             fjy0             = _mm256_add_ps(fjy0,ty);
 601             fjz0             = _mm256_add_ps(fjz0,tz);
 602
 603             }
 604
 605             /**************************
 606              * CALCULATE INTERACTIONS *
 607              **************************/
 608
 609             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 610             {
 611
 612             /* Compute parameters for interactions between i and j atoms */
 613             qq10             = _mm256_mul_ps(iq1,jq0);
 614
 615             /* REACTION-FIELD ELECTROSTATICS */
 616             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 617             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 618
 619             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 620
 621             /* Update potential sum for this i atom from the interaction with this j atom. */
 622             velec            = _mm256_and_ps(velec,cutoff_mask);
 623             velec            = _mm256_andnot_ps(dummy_mask,velec);
 624             velecsum         = _mm256_add_ps(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 629
 630             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = _mm256_mul_ps(fscal,dx10);
 634             ty               = _mm256_mul_ps(fscal,dy10);
 635             tz               = _mm256_mul_ps(fscal,dz10);
 636
 637             /* Update vectorial force */
 638             fix1             = _mm256_add_ps(fix1,tx);
 639             fiy1             = _mm256_add_ps(fiy1,ty);
 640             fiz1             = _mm256_add_ps(fiz1,tz);
 641
 642             fjx0             = _mm256_add_ps(fjx0,tx);
 643             fjy0             = _mm256_add_ps(fjy0,ty);
 644             fjz0             = _mm256_add_ps(fjz0,tz);
 645
 646             }
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 653             {
 654
 655             /* Compute parameters for interactions between i and j atoms */
 656             qq20             = _mm256_mul_ps(iq2,jq0);
 657
 658             /* REACTION-FIELD ELECTROSTATICS */
 659             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 660             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 661
 662             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 663
 664             /* Update potential sum for this i atom from the interaction with this j atom. */
 665             velec            = _mm256_and_ps(velec,cutoff_mask);
 666             velec            = _mm256_andnot_ps(dummy_mask,velec);
 667             velecsum         = _mm256_add_ps(velecsum,velec);
 668
 669             fscal            = felec;
 670
 671             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 672
 673             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 674
 675             /* Calculate temporary vectorial force */
 676             tx               = _mm256_mul_ps(fscal,dx20);
 677             ty               = _mm256_mul_ps(fscal,dy20);
 678             tz               = _mm256_mul_ps(fscal,dz20);
 679
 680             /* Update vectorial force */
 681             fix2             = _mm256_add_ps(fix2,tx);
 682             fiy2             = _mm256_add_ps(fiy2,ty);
 683             fiz2             = _mm256_add_ps(fiz2,tz);
 684
 685             fjx0             = _mm256_add_ps(fjx0,tx);
 686             fjy0             = _mm256_add_ps(fjy0,ty);
 687             fjz0             = _mm256_add_ps(fjz0,tz);
 688
 689             }
 690
 691             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 692             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 693             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 694             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 695             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 696             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 697             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 698             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 699
 700             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 701
 702             /* Inner loop uses 146 flops */
 703         }
 704
 705         /* End of innermost loop */
 706
 707         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 708                                                  f+i_coord_offset,fshift+i_shift_offset);
 709
 710         ggid                        = gid[iidx];
 711         /* Update potential energies */
 712         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 713         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 714
 715         /* Increment number of inner iterations */
 716         inneriter                  += j_index_end - j_index_start;
 717
 718         /* Outer loop uses 20 flops */
 719     }
 720
 721     /* Increment number of outer iterations */
 722     outeriter        += nri;
 723
 724     /* Update outer/inner flops */
 725
 726     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*146);
 727 }
 728 /*
 729  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_single
 730  * Electrostatics interaction: ReactionField
 731  * VdW interaction:            LennardJones
 732  * Geometry:                   Water3-Particle
 733  * Calculate force/pot:        Force
 734  */
 735 void
 736 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_single
 737                     (t_nblist                    * gmx_restrict       nlist,
 738                      rvec                        * gmx_restrict          xx,
 739                      rvec                        * gmx_restrict          ff,
 740                      t_forcerec                  * gmx_restrict          fr,
 741                      t_mdatoms                   * gmx_restrict     mdatoms,
 742                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 743                      t_nrnb                      * gmx_restrict        nrnb)
 744 {
 745     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 746      * just 0 for non-waters.
 747      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 748      * jnr indices corresponding to data put in the four positions in the SIMD register.
 749      */
 750     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 751     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 752     int              jnrA,jnrB,jnrC,jnrD;
 753     int              jnrE,jnrF,jnrG,jnrH;
 754     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 755     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 756     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 757     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 758     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 759     real             rcutoff_scalar;
 760     real             *shiftvec,*fshift,*x,*f;
 761     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 762     real             scratch[4*DIM];
 763     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 764     real *           vdwioffsetptr0;
 765     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 766     real *           vdwioffsetptr1;
 767     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 768     real *           vdwioffsetptr2;
 769     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 770     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 771     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 772     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 773     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 774     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 775     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 776     real             *charge;
 777     int              nvdwtype;
 778     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 779     int              *vdwtype;
 780     real             *vdwparam;
 781     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 782     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 783     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 784     real             rswitch_scalar,d_scalar;
 785     __m256           dummy_mask,cutoff_mask;
 786     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 787     __m256           one     = _mm256_set1_ps(1.0);
 788     __m256           two     = _mm256_set1_ps(2.0);
 789     x                = xx[0];
 790     f                = ff[0];
 791
 792     nri              = nlist->nri;
 793     iinr             = nlist->iinr;
 794     jindex           = nlist->jindex;
 795     jjnr             = nlist->jjnr;
 796     shiftidx         = nlist->shift;
 797     gid              = nlist->gid;
 798     shiftvec         = fr->shift_vec[0];
 799     fshift           = fr->fshift[0];
 800     facel            = _mm256_set1_ps(fr->epsfac);
 801     charge           = mdatoms->chargeA;
 802     krf              = _mm256_set1_ps(fr->ic->k_rf);
 803     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 804     crf              = _mm256_set1_ps(fr->ic->c_rf);
 805     nvdwtype         = fr->ntype;
 806     vdwparam         = fr->nbfp;
 807     vdwtype          = mdatoms->typeA;
 808
 809     /* Setup water-specific parameters */
 810     inr              = nlist->iinr[0];
 811     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 812     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 813     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 814     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 815
 816     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 817     rcutoff_scalar   = fr->rcoulomb;
 818     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 819     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 820
 821     rswitch_scalar   = fr->rvdw_switch;
 822     rswitch          = _mm256_set1_ps(rswitch_scalar);
 823     /* Setup switch parameters */
 824     d_scalar         = rcutoff_scalar-rswitch_scalar;
 825     d                = _mm256_set1_ps(d_scalar);
 826     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 827     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 828     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 829     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 830     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 831     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 832
 833     /* Avoid stupid compiler warnings */
 834     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 835     j_coord_offsetA = 0;
 836     j_coord_offsetB = 0;
 837     j_coord_offsetC = 0;
 838     j_coord_offsetD = 0;
 839     j_coord_offsetE = 0;
 840     j_coord_offsetF = 0;
 841     j_coord_offsetG = 0;
 842     j_coord_offsetH = 0;
 843
 844     outeriter        = 0;
 845     inneriter        = 0;
 846
 847     for(iidx=0;iidx<4*DIM;iidx++)
 848     {
 849         scratch[iidx] = 0.0;
 850     }
 851
 852     /* Start outer loop over neighborlists */
 853     for(iidx=0; iidx<nri; iidx++)
 854     {
 855         /* Load shift vector for this list */
 856         i_shift_offset   = DIM*shiftidx[iidx];
 857
 858         /* Load limits for loop over neighbors */
 859         j_index_start    = jindex[iidx];
 860         j_index_end      = jindex[iidx+1];
 861
 862         /* Get outer coordinate index */
 863         inr              = iinr[iidx];
 864         i_coord_offset   = DIM*inr;
 865
 866         /* Load i particle coords and add shift vector */
 867         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 868                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 869
 870         fix0             = _mm256_setzero_ps();
 871         fiy0             = _mm256_setzero_ps();
 872         fiz0             = _mm256_setzero_ps();
 873         fix1             = _mm256_setzero_ps();
 874         fiy1             = _mm256_setzero_ps();
 875         fiz1             = _mm256_setzero_ps();
 876         fix2             = _mm256_setzero_ps();
 877         fiy2             = _mm256_setzero_ps();
 878         fiz2             = _mm256_setzero_ps();
 879
 880         /* Start inner kernel loop */
 881         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 882         {
 883
 884             /* Get j neighbor index, and coordinate index */
 885             jnrA             = jjnr[jidx];
 886             jnrB             = jjnr[jidx+1];
 887             jnrC             = jjnr[jidx+2];
 888             jnrD             = jjnr[jidx+3];
 889             jnrE             = jjnr[jidx+4];
 890             jnrF             = jjnr[jidx+5];
 891             jnrG             = jjnr[jidx+6];
 892             jnrH             = jjnr[jidx+7];
 893             j_coord_offsetA  = DIM*jnrA;
 894             j_coord_offsetB  = DIM*jnrB;
 895             j_coord_offsetC  = DIM*jnrC;
 896             j_coord_offsetD  = DIM*jnrD;
 897             j_coord_offsetE  = DIM*jnrE;
 898             j_coord_offsetF  = DIM*jnrF;
 899             j_coord_offsetG  = DIM*jnrG;
 900             j_coord_offsetH  = DIM*jnrH;
 901
 902             /* load j atom coordinates */
 903             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 904                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 905                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 906                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 907                                                  &jx0,&jy0,&jz0);
 908
 909             /* Calculate displacement vector */
 910             dx00             = _mm256_sub_ps(ix0,jx0);
 911             dy00             = _mm256_sub_ps(iy0,jy0);
 912             dz00             = _mm256_sub_ps(iz0,jz0);
 913             dx10             = _mm256_sub_ps(ix1,jx0);
 914             dy10             = _mm256_sub_ps(iy1,jy0);
 915             dz10             = _mm256_sub_ps(iz1,jz0);
 916             dx20             = _mm256_sub_ps(ix2,jx0);
 917             dy20             = _mm256_sub_ps(iy2,jy0);
 918             dz20             = _mm256_sub_ps(iz2,jz0);
 919
 920             /* Calculate squared distance and things based on it */
 921             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 922             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 923             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 924
 925             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 926             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 927             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 928
 929             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 930             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 931             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 932
 933             /* Load parameters for j particles */
 934             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 935                                                                  charge+jnrC+0,charge+jnrD+0,
 936                                                                  charge+jnrE+0,charge+jnrF+0,
 937                                                                  charge+jnrG+0,charge+jnrH+0);
 938             vdwjidx0A        = 2*vdwtype[jnrA+0];
 939             vdwjidx0B        = 2*vdwtype[jnrB+0];
 940             vdwjidx0C        = 2*vdwtype[jnrC+0];
 941             vdwjidx0D        = 2*vdwtype[jnrD+0];
 942             vdwjidx0E        = 2*vdwtype[jnrE+0];
 943             vdwjidx0F        = 2*vdwtype[jnrF+0];
 944             vdwjidx0G        = 2*vdwtype[jnrG+0];
 945             vdwjidx0H        = 2*vdwtype[jnrH+0];
 946
 947             fjx0             = _mm256_setzero_ps();
 948             fjy0             = _mm256_setzero_ps();
 949             fjz0             = _mm256_setzero_ps();
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 956             {
 957
 958             r00              = _mm256_mul_ps(rsq00,rinv00);
 959
 960             /* Compute parameters for interactions between i and j atoms */
 961             qq00             = _mm256_mul_ps(iq0,jq0);
 962             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 963                                             vdwioffsetptr0+vdwjidx0B,
 964                                             vdwioffsetptr0+vdwjidx0C,
 965                                             vdwioffsetptr0+vdwjidx0D,
 966                                             vdwioffsetptr0+vdwjidx0E,
 967                                             vdwioffsetptr0+vdwjidx0F,
 968                                             vdwioffsetptr0+vdwjidx0G,
 969                                             vdwioffsetptr0+vdwjidx0H,
 970                                             &c6_00,&c12_00);
 971
 972             /* REACTION-FIELD ELECTROSTATICS */
 973             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 974
 975             /* LENNARD-JONES DISPERSION/REPULSION */
 976
 977             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 978             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 979             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 980             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 981             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 982
 983             d                = _mm256_sub_ps(r00,rswitch);
 984             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 985             d2               = _mm256_mul_ps(d,d);
 986             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 987
 988             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 989
 990             /* Evaluate switch function */
 991             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 992             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 993             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 994
 995             fscal            = _mm256_add_ps(felec,fvdw);
 996
 997             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm256_mul_ps(fscal,dx00);
1001             ty               = _mm256_mul_ps(fscal,dy00);
1002             tz               = _mm256_mul_ps(fscal,dz00);
1003
1004             /* Update vectorial force */
1005             fix0             = _mm256_add_ps(fix0,tx);
1006             fiy0             = _mm256_add_ps(fiy0,ty);
1007             fiz0             = _mm256_add_ps(fiz0,tz);
1008
1009             fjx0             = _mm256_add_ps(fjx0,tx);
1010             fjy0             = _mm256_add_ps(fjy0,ty);
1011             fjz0             = _mm256_add_ps(fjz0,tz);
1012
1013             }
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1020             {
1021
1022             /* Compute parameters for interactions between i and j atoms */
1023             qq10             = _mm256_mul_ps(iq1,jq0);
1024
1025             /* REACTION-FIELD ELECTROSTATICS */
1026             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1027
1028             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1029
1030             fscal            = felec;
1031
1032             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = _mm256_mul_ps(fscal,dx10);
1036             ty               = _mm256_mul_ps(fscal,dy10);
1037             tz               = _mm256_mul_ps(fscal,dz10);
1038
1039             /* Update vectorial force */
1040             fix1             = _mm256_add_ps(fix1,tx);
1041             fiy1             = _mm256_add_ps(fiy1,ty);
1042             fiz1             = _mm256_add_ps(fiz1,tz);
1043
1044             fjx0             = _mm256_add_ps(fjx0,tx);
1045             fjy0             = _mm256_add_ps(fjy0,ty);
1046             fjz0             = _mm256_add_ps(fjz0,tz);
1047
1048             }
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1055             {
1056
1057             /* Compute parameters for interactions between i and j atoms */
1058             qq20             = _mm256_mul_ps(iq2,jq0);
1059
1060             /* REACTION-FIELD ELECTROSTATICS */
1061             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1062
1063             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1064
1065             fscal            = felec;
1066
1067             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1068
1069             /* Calculate temporary vectorial force */
1070             tx               = _mm256_mul_ps(fscal,dx20);
1071             ty               = _mm256_mul_ps(fscal,dy20);
1072             tz               = _mm256_mul_ps(fscal,dz20);
1073
1074             /* Update vectorial force */
1075             fix2             = _mm256_add_ps(fix2,tx);
1076             fiy2             = _mm256_add_ps(fiy2,ty);
1077             fiz2             = _mm256_add_ps(fiz2,tz);
1078
1079             fjx0             = _mm256_add_ps(fjx0,tx);
1080             fjy0             = _mm256_add_ps(fjy0,ty);
1081             fjz0             = _mm256_add_ps(fjz0,tz);
1082
1083             }
1084
1085             fjptrA             = f+j_coord_offsetA;
1086             fjptrB             = f+j_coord_offsetB;
1087             fjptrC             = f+j_coord_offsetC;
1088             fjptrD             = f+j_coord_offsetD;
1089             fjptrE             = f+j_coord_offsetE;
1090             fjptrF             = f+j_coord_offsetF;
1091             fjptrG             = f+j_coord_offsetG;
1092             fjptrH             = f+j_coord_offsetH;
1093
1094             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1095
1096             /* Inner loop uses 124 flops */
1097         }
1098
1099         if(jidx<j_index_end)
1100         {
1101
1102             /* Get j neighbor index, and coordinate index */
1103             jnrlistA         = jjnr[jidx];
1104             jnrlistB         = jjnr[jidx+1];
1105             jnrlistC         = jjnr[jidx+2];
1106             jnrlistD         = jjnr[jidx+3];
1107             jnrlistE         = jjnr[jidx+4];
1108             jnrlistF         = jjnr[jidx+5];
1109             jnrlistG         = jjnr[jidx+6];
1110             jnrlistH         = jjnr[jidx+7];
1111             /* Sign of each element will be negative for non-real atoms.
1112              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1113              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1114              */
1115             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1116                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1117
1118             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1119             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1120             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1121             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1122             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1123             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1124             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1125             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1126             j_coord_offsetA  = DIM*jnrA;
1127             j_coord_offsetB  = DIM*jnrB;
1128             j_coord_offsetC  = DIM*jnrC;
1129             j_coord_offsetD  = DIM*jnrD;
1130             j_coord_offsetE  = DIM*jnrE;
1131             j_coord_offsetF  = DIM*jnrF;
1132             j_coord_offsetG  = DIM*jnrG;
1133             j_coord_offsetH  = DIM*jnrH;
1134
1135             /* load j atom coordinates */
1136             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1137                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1138                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1139                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1140                                                  &jx0,&jy0,&jz0);
1141
1142             /* Calculate displacement vector */
1143             dx00             = _mm256_sub_ps(ix0,jx0);
1144             dy00             = _mm256_sub_ps(iy0,jy0);
1145             dz00             = _mm256_sub_ps(iz0,jz0);
1146             dx10             = _mm256_sub_ps(ix1,jx0);
1147             dy10             = _mm256_sub_ps(iy1,jy0);
1148             dz10             = _mm256_sub_ps(iz1,jz0);
1149             dx20             = _mm256_sub_ps(ix2,jx0);
1150             dy20             = _mm256_sub_ps(iy2,jy0);
1151             dz20             = _mm256_sub_ps(iz2,jz0);
1152
1153             /* Calculate squared distance and things based on it */
1154             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1155             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1156             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1157
1158             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1159             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1160             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1161
1162             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1163             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1164             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1165
1166             /* Load parameters for j particles */
1167             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1168                                                                  charge+jnrC+0,charge+jnrD+0,
1169                                                                  charge+jnrE+0,charge+jnrF+0,
1170                                                                  charge+jnrG+0,charge+jnrH+0);
1171             vdwjidx0A        = 2*vdwtype[jnrA+0];
1172             vdwjidx0B        = 2*vdwtype[jnrB+0];
1173             vdwjidx0C        = 2*vdwtype[jnrC+0];
1174             vdwjidx0D        = 2*vdwtype[jnrD+0];
1175             vdwjidx0E        = 2*vdwtype[jnrE+0];
1176             vdwjidx0F        = 2*vdwtype[jnrF+0];
1177             vdwjidx0G        = 2*vdwtype[jnrG+0];
1178             vdwjidx0H        = 2*vdwtype[jnrH+0];
1179
1180             fjx0             = _mm256_setzero_ps();
1181             fjy0             = _mm256_setzero_ps();
1182             fjz0             = _mm256_setzero_ps();
1183
1184             /**************************
1185              * CALCULATE INTERACTIONS *
1186              **************************/
1187
1188             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1189             {
1190
1191             r00              = _mm256_mul_ps(rsq00,rinv00);
1192             r00              = _mm256_andnot_ps(dummy_mask,r00);
1193
1194             /* Compute parameters for interactions between i and j atoms */
1195             qq00             = _mm256_mul_ps(iq0,jq0);
1196             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1197                                             vdwioffsetptr0+vdwjidx0B,
1198                                             vdwioffsetptr0+vdwjidx0C,
1199                                             vdwioffsetptr0+vdwjidx0D,
1200                                             vdwioffsetptr0+vdwjidx0E,
1201                                             vdwioffsetptr0+vdwjidx0F,
1202                                             vdwioffsetptr0+vdwjidx0G,
1203                                             vdwioffsetptr0+vdwjidx0H,
1204                                             &c6_00,&c12_00);
1205
1206             /* REACTION-FIELD ELECTROSTATICS */
1207             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1208
1209             /* LENNARD-JONES DISPERSION/REPULSION */
1210
1211             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1212             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1213             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1214             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1215             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1216
1217             d                = _mm256_sub_ps(r00,rswitch);
1218             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1219             d2               = _mm256_mul_ps(d,d);
1220             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1221
1222             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1223
1224             /* Evaluate switch function */
1225             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1226             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1227             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1228
1229             fscal            = _mm256_add_ps(felec,fvdw);
1230
1231             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1232
1233             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1234
1235             /* Calculate temporary vectorial force */
1236             tx               = _mm256_mul_ps(fscal,dx00);
1237             ty               = _mm256_mul_ps(fscal,dy00);
1238             tz               = _mm256_mul_ps(fscal,dz00);
1239
1240             /* Update vectorial force */
1241             fix0             = _mm256_add_ps(fix0,tx);
1242             fiy0             = _mm256_add_ps(fiy0,ty);
1243             fiz0             = _mm256_add_ps(fiz0,tz);
1244
1245             fjx0             = _mm256_add_ps(fjx0,tx);
1246             fjy0             = _mm256_add_ps(fjy0,ty);
1247             fjz0             = _mm256_add_ps(fjz0,tz);
1248
1249             }
1250
1251             /**************************
1252              * CALCULATE INTERACTIONS *
1253              **************************/
1254
1255             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1256             {
1257
1258             /* Compute parameters for interactions between i and j atoms */
1259             qq10             = _mm256_mul_ps(iq1,jq0);
1260
1261             /* REACTION-FIELD ELECTROSTATICS */
1262             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1263
1264             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1265
1266             fscal            = felec;
1267
1268             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1269
1270             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1271
1272             /* Calculate temporary vectorial force */
1273             tx               = _mm256_mul_ps(fscal,dx10);
1274             ty               = _mm256_mul_ps(fscal,dy10);
1275             tz               = _mm256_mul_ps(fscal,dz10);
1276
1277             /* Update vectorial force */
1278             fix1             = _mm256_add_ps(fix1,tx);
1279             fiy1             = _mm256_add_ps(fiy1,ty);
1280             fiz1             = _mm256_add_ps(fiz1,tz);
1281
1282             fjx0             = _mm256_add_ps(fjx0,tx);
1283             fjy0             = _mm256_add_ps(fjy0,ty);
1284             fjz0             = _mm256_add_ps(fjz0,tz);
1285
1286             }
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1293             {
1294
1295             /* Compute parameters for interactions between i and j atoms */
1296             qq20             = _mm256_mul_ps(iq2,jq0);
1297
1298             /* REACTION-FIELD ELECTROSTATICS */
1299             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1300
1301             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1302
1303             fscal            = felec;
1304
1305             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1306
1307             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1308
1309             /* Calculate temporary vectorial force */
1310             tx               = _mm256_mul_ps(fscal,dx20);
1311             ty               = _mm256_mul_ps(fscal,dy20);
1312             tz               = _mm256_mul_ps(fscal,dz20);
1313
1314             /* Update vectorial force */
1315             fix2             = _mm256_add_ps(fix2,tx);
1316             fiy2             = _mm256_add_ps(fiy2,ty);
1317             fiz2             = _mm256_add_ps(fiz2,tz);
1318
1319             fjx0             = _mm256_add_ps(fjx0,tx);
1320             fjy0             = _mm256_add_ps(fjy0,ty);
1321             fjz0             = _mm256_add_ps(fjz0,tz);
1322
1323             }
1324
1325             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1326             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1327             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1328             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1329             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1330             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1331             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1332             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1333
1334             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1335
1336             /* Inner loop uses 125 flops */
1337         }
1338
1339         /* End of innermost loop */
1340
1341         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1342                                                  f+i_coord_offset,fshift+i_shift_offset);
1343
1344         /* Increment number of inner iterations */
1345         inneriter                  += j_index_end - j_index_start;
1346
1347         /* Outer loop uses 18 flops */
1348     }
1349
1350     /* Increment number of outer iterations */
1351     outeriter        += nri;
1352
1353     /* Update outer/inner flops */
1354
1355     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*125);
1356 }