src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEwSh_VdwLJSh_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  *
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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/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_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwLJSh_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     __m256i          ewitab;
 106     __m128i          ewitab_lo,ewitab_hi;
 107     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 108     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 109     real             *ewtab;
 110     __m256           dummy_mask,cutoff_mask;
 111     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 112     __m256           one     = _mm256_set1_ps(1.0);
 113     __m256           two     = _mm256_set1_ps(2.0);
 114     x                = xx[0];
 115     f                = ff[0];
 116
 117     nri              = nlist->nri;
 118     iinr             = nlist->iinr;
 119     jindex           = nlist->jindex;
 120     jjnr             = nlist->jjnr;
 121     shiftidx         = nlist->shift;
 122     gid              = nlist->gid;
 123     shiftvec         = fr->shift_vec[0];
 124     fshift           = fr->fshift[0];
 125     facel            = _mm256_set1_ps(fr->epsfac);
 126     charge           = mdatoms->chargeA;
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 132     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 133     beta2            = _mm256_mul_ps(beta,beta);
 134     beta3            = _mm256_mul_ps(beta,beta2);
 135
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 138     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 143     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 144     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 145     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff_scalar   = fr->rcoulomb;
 149     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 150     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 151
 152     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 153     rvdw             = _mm256_set1_ps(fr->rvdw);
 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             /* EWALD ELECTROSTATICS */
 299
 300             /* Analytical PME correction */
 301             zeta2            = _mm256_mul_ps(beta2,rsq00);
 302             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 303             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 304             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 305             felec            = _mm256_mul_ps(qq00,felec);
 306             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 307             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 308             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 309             velec            = _mm256_mul_ps(qq00,velec);
 310
 311             /* LENNARD-JONES DISPERSION/REPULSION */
 312
 313             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 314             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 315             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 316             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) ,
 317                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 318             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 319
 320             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velec            = _mm256_and_ps(velec,cutoff_mask);
 324             velecsum         = _mm256_add_ps(velecsum,velec);
 325             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 326             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 327
 328             fscal            = _mm256_add_ps(felec,fvdw);
 329
 330             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm256_mul_ps(fscal,dx00);
 334             ty               = _mm256_mul_ps(fscal,dy00);
 335             tz               = _mm256_mul_ps(fscal,dz00);
 336
 337             /* Update vectorial force */
 338             fix0             = _mm256_add_ps(fix0,tx);
 339             fiy0             = _mm256_add_ps(fiy0,ty);
 340             fiz0             = _mm256_add_ps(fiz0,tz);
 341
 342             fjx0             = _mm256_add_ps(fjx0,tx);
 343             fjy0             = _mm256_add_ps(fjy0,ty);
 344             fjz0             = _mm256_add_ps(fjz0,tz);
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 353             {
 354
 355             r10              = _mm256_mul_ps(rsq10,rinv10);
 356
 357             /* Compute parameters for interactions between i and j atoms */
 358             qq10             = _mm256_mul_ps(iq1,jq0);
 359
 360             /* EWALD ELECTROSTATICS */
 361
 362             /* Analytical PME correction */
 363             zeta2            = _mm256_mul_ps(beta2,rsq10);
 364             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 365             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 366             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 367             felec            = _mm256_mul_ps(qq10,felec);
 368             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 369             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 370             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
 371             velec            = _mm256_mul_ps(qq10,velec);
 372
 373             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 374
 375             /* Update potential sum for this i atom from the interaction with this j atom. */
 376             velec            = _mm256_and_ps(velec,cutoff_mask);
 377             velecsum         = _mm256_add_ps(velecsum,velec);
 378
 379             fscal            = felec;
 380
 381             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = _mm256_mul_ps(fscal,dx10);
 385             ty               = _mm256_mul_ps(fscal,dy10);
 386             tz               = _mm256_mul_ps(fscal,dz10);
 387
 388             /* Update vectorial force */
 389             fix1             = _mm256_add_ps(fix1,tx);
 390             fiy1             = _mm256_add_ps(fiy1,ty);
 391             fiz1             = _mm256_add_ps(fiz1,tz);
 392
 393             fjx0             = _mm256_add_ps(fjx0,tx);
 394             fjy0             = _mm256_add_ps(fjy0,ty);
 395             fjz0             = _mm256_add_ps(fjz0,tz);
 396
 397             }
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 404             {
 405
 406             r20              = _mm256_mul_ps(rsq20,rinv20);
 407
 408             /* Compute parameters for interactions between i and j atoms */
 409             qq20             = _mm256_mul_ps(iq2,jq0);
 410
 411             /* EWALD ELECTROSTATICS */
 412
 413             /* Analytical PME correction */
 414             zeta2            = _mm256_mul_ps(beta2,rsq20);
 415             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 416             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 417             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 418             felec            = _mm256_mul_ps(qq20,felec);
 419             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 420             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 421             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
 422             velec            = _mm256_mul_ps(qq20,velec);
 423
 424             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _mm256_and_ps(velec,cutoff_mask);
 428             velecsum         = _mm256_add_ps(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = _mm256_mul_ps(fscal,dx20);
 436             ty               = _mm256_mul_ps(fscal,dy20);
 437             tz               = _mm256_mul_ps(fscal,dz20);
 438
 439             /* Update vectorial force */
 440             fix2             = _mm256_add_ps(fix2,tx);
 441             fiy2             = _mm256_add_ps(fiy2,ty);
 442             fiz2             = _mm256_add_ps(fiz2,tz);
 443
 444             fjx0             = _mm256_add_ps(fjx0,tx);
 445             fjy0             = _mm256_add_ps(fjy0,ty);
 446             fjz0             = _mm256_add_ps(fjz0,tz);
 447
 448             }
 449
 450             fjptrA             = f+j_coord_offsetA;
 451             fjptrB             = f+j_coord_offsetB;
 452             fjptrC             = f+j_coord_offsetC;
 453             fjptrD             = f+j_coord_offsetD;
 454             fjptrE             = f+j_coord_offsetE;
 455             fjptrF             = f+j_coord_offsetF;
 456             fjptrG             = f+j_coord_offsetG;
 457             fjptrH             = f+j_coord_offsetH;
 458
 459             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 460
 461             /* Inner loop uses 348 flops */
 462         }
 463
 464         if(jidx<j_index_end)
 465         {
 466
 467             /* Get j neighbor index, and coordinate index */
 468             jnrlistA         = jjnr[jidx];
 469             jnrlistB         = jjnr[jidx+1];
 470             jnrlistC         = jjnr[jidx+2];
 471             jnrlistD         = jjnr[jidx+3];
 472             jnrlistE         = jjnr[jidx+4];
 473             jnrlistF         = jjnr[jidx+5];
 474             jnrlistG         = jjnr[jidx+6];
 475             jnrlistH         = jjnr[jidx+7];
 476             /* Sign of each element will be negative for non-real atoms.
 477              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 478              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 479              */
 480             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 481                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 482
 483             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 484             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 485             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 486             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 487             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 488             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 489             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 490             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 491             j_coord_offsetA  = DIM*jnrA;
 492             j_coord_offsetB  = DIM*jnrB;
 493             j_coord_offsetC  = DIM*jnrC;
 494             j_coord_offsetD  = DIM*jnrD;
 495             j_coord_offsetE  = DIM*jnrE;
 496             j_coord_offsetF  = DIM*jnrF;
 497             j_coord_offsetG  = DIM*jnrG;
 498             j_coord_offsetH  = DIM*jnrH;
 499
 500             /* load j atom coordinates */
 501             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 502                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 503                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 504                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 505                                                  &jx0,&jy0,&jz0);
 506
 507             /* Calculate displacement vector */
 508             dx00             = _mm256_sub_ps(ix0,jx0);
 509             dy00             = _mm256_sub_ps(iy0,jy0);
 510             dz00             = _mm256_sub_ps(iz0,jz0);
 511             dx10             = _mm256_sub_ps(ix1,jx0);
 512             dy10             = _mm256_sub_ps(iy1,jy0);
 513             dz10             = _mm256_sub_ps(iz1,jz0);
 514             dx20             = _mm256_sub_ps(ix2,jx0);
 515             dy20             = _mm256_sub_ps(iy2,jy0);
 516             dz20             = _mm256_sub_ps(iz2,jz0);
 517
 518             /* Calculate squared distance and things based on it */
 519             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 520             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 521             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 522
 523             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 524             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 525             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 526
 527             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 528             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 529             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 530
 531             /* Load parameters for j particles */
 532             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 533                                                                  charge+jnrC+0,charge+jnrD+0,
 534                                                                  charge+jnrE+0,charge+jnrF+0,
 535                                                                  charge+jnrG+0,charge+jnrH+0);
 536             vdwjidx0A        = 2*vdwtype[jnrA+0];
 537             vdwjidx0B        = 2*vdwtype[jnrB+0];
 538             vdwjidx0C        = 2*vdwtype[jnrC+0];
 539             vdwjidx0D        = 2*vdwtype[jnrD+0];
 540             vdwjidx0E        = 2*vdwtype[jnrE+0];
 541             vdwjidx0F        = 2*vdwtype[jnrF+0];
 542             vdwjidx0G        = 2*vdwtype[jnrG+0];
 543             vdwjidx0H        = 2*vdwtype[jnrH+0];
 544
 545             fjx0             = _mm256_setzero_ps();
 546             fjy0             = _mm256_setzero_ps();
 547             fjz0             = _mm256_setzero_ps();
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 554             {
 555
 556             r00              = _mm256_mul_ps(rsq00,rinv00);
 557             r00              = _mm256_andnot_ps(dummy_mask,r00);
 558
 559             /* Compute parameters for interactions between i and j atoms */
 560             qq00             = _mm256_mul_ps(iq0,jq0);
 561             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 562                                             vdwioffsetptr0+vdwjidx0B,
 563                                             vdwioffsetptr0+vdwjidx0C,
 564                                             vdwioffsetptr0+vdwjidx0D,
 565                                             vdwioffsetptr0+vdwjidx0E,
 566                                             vdwioffsetptr0+vdwjidx0F,
 567                                             vdwioffsetptr0+vdwjidx0G,
 568                                             vdwioffsetptr0+vdwjidx0H,
 569                                             &c6_00,&c12_00);
 570
 571             /* EWALD ELECTROSTATICS */
 572
 573             /* Analytical PME correction */
 574             zeta2            = _mm256_mul_ps(beta2,rsq00);
 575             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 576             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 577             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 578             felec            = _mm256_mul_ps(qq00,felec);
 579             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 580             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 581             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 582             velec            = _mm256_mul_ps(qq00,velec);
 583
 584             /* LENNARD-JONES DISPERSION/REPULSION */
 585
 586             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 587             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 588             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 589             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) ,
 590                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 591             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 592
 593             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 594
 595             /* Update potential sum for this i atom from the interaction with this j atom. */
 596             velec            = _mm256_and_ps(velec,cutoff_mask);
 597             velec            = _mm256_andnot_ps(dummy_mask,velec);
 598             velecsum         = _mm256_add_ps(velecsum,velec);
 599             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 600             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 601             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 602
 603             fscal            = _mm256_add_ps(felec,fvdw);
 604
 605             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 606
 607             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 608
 609             /* Calculate temporary vectorial force */
 610             tx               = _mm256_mul_ps(fscal,dx00);
 611             ty               = _mm256_mul_ps(fscal,dy00);
 612             tz               = _mm256_mul_ps(fscal,dz00);
 613
 614             /* Update vectorial force */
 615             fix0             = _mm256_add_ps(fix0,tx);
 616             fiy0             = _mm256_add_ps(fiy0,ty);
 617             fiz0             = _mm256_add_ps(fiz0,tz);
 618
 619             fjx0             = _mm256_add_ps(fjx0,tx);
 620             fjy0             = _mm256_add_ps(fjy0,ty);
 621             fjz0             = _mm256_add_ps(fjz0,tz);
 622
 623             }
 624
 625             /**************************
 626              * CALCULATE INTERACTIONS *
 627              **************************/
 628
 629             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 630             {
 631
 632             r10              = _mm256_mul_ps(rsq10,rinv10);
 633             r10              = _mm256_andnot_ps(dummy_mask,r10);
 634
 635             /* Compute parameters for interactions between i and j atoms */
 636             qq10             = _mm256_mul_ps(iq1,jq0);
 637
 638             /* EWALD ELECTROSTATICS */
 639
 640             /* Analytical PME correction */
 641             zeta2            = _mm256_mul_ps(beta2,rsq10);
 642             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 643             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 644             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 645             felec            = _mm256_mul_ps(qq10,felec);
 646             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 647             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 648             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
 649             velec            = _mm256_mul_ps(qq10,velec);
 650
 651             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 652
 653             /* Update potential sum for this i atom from the interaction with this j atom. */
 654             velec            = _mm256_and_ps(velec,cutoff_mask);
 655             velec            = _mm256_andnot_ps(dummy_mask,velec);
 656             velecsum         = _mm256_add_ps(velecsum,velec);
 657
 658             fscal            = felec;
 659
 660             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 661
 662             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 663
 664             /* Calculate temporary vectorial force */
 665             tx               = _mm256_mul_ps(fscal,dx10);
 666             ty               = _mm256_mul_ps(fscal,dy10);
 667             tz               = _mm256_mul_ps(fscal,dz10);
 668
 669             /* Update vectorial force */
 670             fix1             = _mm256_add_ps(fix1,tx);
 671             fiy1             = _mm256_add_ps(fiy1,ty);
 672             fiz1             = _mm256_add_ps(fiz1,tz);
 673
 674             fjx0             = _mm256_add_ps(fjx0,tx);
 675             fjy0             = _mm256_add_ps(fjy0,ty);
 676             fjz0             = _mm256_add_ps(fjz0,tz);
 677
 678             }
 679
 680             /**************************
 681              * CALCULATE INTERACTIONS *
 682              **************************/
 683
 684             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 685             {
 686
 687             r20              = _mm256_mul_ps(rsq20,rinv20);
 688             r20              = _mm256_andnot_ps(dummy_mask,r20);
 689
 690             /* Compute parameters for interactions between i and j atoms */
 691             qq20             = _mm256_mul_ps(iq2,jq0);
 692
 693             /* EWALD ELECTROSTATICS */
 694
 695             /* Analytical PME correction */
 696             zeta2            = _mm256_mul_ps(beta2,rsq20);
 697             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 698             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 699             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 700             felec            = _mm256_mul_ps(qq20,felec);
 701             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 702             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 703             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
 704             velec            = _mm256_mul_ps(qq20,velec);
 705
 706             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 707
 708             /* Update potential sum for this i atom from the interaction with this j atom. */
 709             velec            = _mm256_and_ps(velec,cutoff_mask);
 710             velec            = _mm256_andnot_ps(dummy_mask,velec);
 711             velecsum         = _mm256_add_ps(velecsum,velec);
 712
 713             fscal            = felec;
 714
 715             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 716
 717             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 718
 719             /* Calculate temporary vectorial force */
 720             tx               = _mm256_mul_ps(fscal,dx20);
 721             ty               = _mm256_mul_ps(fscal,dy20);
 722             tz               = _mm256_mul_ps(fscal,dz20);
 723
 724             /* Update vectorial force */
 725             fix2             = _mm256_add_ps(fix2,tx);
 726             fiy2             = _mm256_add_ps(fiy2,ty);
 727             fiz2             = _mm256_add_ps(fiz2,tz);
 728
 729             fjx0             = _mm256_add_ps(fjx0,tx);
 730             fjy0             = _mm256_add_ps(fjy0,ty);
 731             fjz0             = _mm256_add_ps(fjz0,tz);
 732
 733             }
 734
 735             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 736             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 737             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 738             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 739             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 740             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 741             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 742             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 743
 744             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 745
 746             /* Inner loop uses 351 flops */
 747         }
 748
 749         /* End of innermost loop */
 750
 751         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 752                                                  f+i_coord_offset,fshift+i_shift_offset);
 753
 754         ggid                        = gid[iidx];
 755         /* Update potential energies */
 756         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 757         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 758
 759         /* Increment number of inner iterations */
 760         inneriter                  += j_index_end - j_index_start;
 761
 762         /* Outer loop uses 20 flops */
 763     }
 764
 765     /* Increment number of outer iterations */
 766     outeriter        += nri;
 767
 768     /* Update outer/inner flops */
 769
 770     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*351);
 771 }
 772 /*
 773  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_single
 774  * Electrostatics interaction: Ewald
 775  * VdW interaction:            LennardJones
 776  * Geometry:                   Water3-Particle
 777  * Calculate force/pot:        Force
 778  */
 779 void
 780 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_single
 781                     (t_nblist                    * gmx_restrict       nlist,
 782                      rvec                        * gmx_restrict          xx,
 783                      rvec                        * gmx_restrict          ff,
 784                      t_forcerec                  * gmx_restrict          fr,
 785                      t_mdatoms                   * gmx_restrict     mdatoms,
 786                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 787                      t_nrnb                      * gmx_restrict        nrnb)
 788 {
 789     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 790      * just 0 for non-waters.
 791      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 792      * jnr indices corresponding to data put in the four positions in the SIMD register.
 793      */
 794     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 795     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 796     int              jnrA,jnrB,jnrC,jnrD;
 797     int              jnrE,jnrF,jnrG,jnrH;
 798     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 799     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 800     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 801     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 802     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 803     real             rcutoff_scalar;
 804     real             *shiftvec,*fshift,*x,*f;
 805     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 806     real             scratch[4*DIM];
 807     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 808     real *           vdwioffsetptr0;
 809     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 810     real *           vdwioffsetptr1;
 811     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 812     real *           vdwioffsetptr2;
 813     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 814     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 815     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 816     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 817     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 818     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 819     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 820     real             *charge;
 821     int              nvdwtype;
 822     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 823     int              *vdwtype;
 824     real             *vdwparam;
 825     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 826     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 827     __m256i          ewitab;
 828     __m128i          ewitab_lo,ewitab_hi;
 829     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 830     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 831     real             *ewtab;
 832     __m256           dummy_mask,cutoff_mask;
 833     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 834     __m256           one     = _mm256_set1_ps(1.0);
 835     __m256           two     = _mm256_set1_ps(2.0);
 836     x                = xx[0];
 837     f                = ff[0];
 838
 839     nri              = nlist->nri;
 840     iinr             = nlist->iinr;
 841     jindex           = nlist->jindex;
 842     jjnr             = nlist->jjnr;
 843     shiftidx         = nlist->shift;
 844     gid              = nlist->gid;
 845     shiftvec         = fr->shift_vec[0];
 846     fshift           = fr->fshift[0];
 847     facel            = _mm256_set1_ps(fr->epsfac);
 848     charge           = mdatoms->chargeA;
 849     nvdwtype         = fr->ntype;
 850     vdwparam         = fr->nbfp;
 851     vdwtype          = mdatoms->typeA;
 852
 853     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 854     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 855     beta2            = _mm256_mul_ps(beta,beta);
 856     beta3            = _mm256_mul_ps(beta,beta2);
 857
 858     ewtab            = fr->ic->tabq_coul_F;
 859     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 860     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 861
 862     /* Setup water-specific parameters */
 863     inr              = nlist->iinr[0];
 864     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 865     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 866     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 867     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 868
 869     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 870     rcutoff_scalar   = fr->rcoulomb;
 871     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 872     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 873
 874     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 875     rvdw             = _mm256_set1_ps(fr->rvdw);
 876
 877     /* Avoid stupid compiler warnings */
 878     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 879     j_coord_offsetA = 0;
 880     j_coord_offsetB = 0;
 881     j_coord_offsetC = 0;
 882     j_coord_offsetD = 0;
 883     j_coord_offsetE = 0;
 884     j_coord_offsetF = 0;
 885     j_coord_offsetG = 0;
 886     j_coord_offsetH = 0;
 887
 888     outeriter        = 0;
 889     inneriter        = 0;
 890
 891     for(iidx=0;iidx<4*DIM;iidx++)
 892     {
 893         scratch[iidx] = 0.0;
 894     }
 895
 896     /* Start outer loop over neighborlists */
 897     for(iidx=0; iidx<nri; iidx++)
 898     {
 899         /* Load shift vector for this list */
 900         i_shift_offset   = DIM*shiftidx[iidx];
 901
 902         /* Load limits for loop over neighbors */
 903         j_index_start    = jindex[iidx];
 904         j_index_end      = jindex[iidx+1];
 905
 906         /* Get outer coordinate index */
 907         inr              = iinr[iidx];
 908         i_coord_offset   = DIM*inr;
 909
 910         /* Load i particle coords and add shift vector */
 911         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 912                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 913
 914         fix0             = _mm256_setzero_ps();
 915         fiy0             = _mm256_setzero_ps();
 916         fiz0             = _mm256_setzero_ps();
 917         fix1             = _mm256_setzero_ps();
 918         fiy1             = _mm256_setzero_ps();
 919         fiz1             = _mm256_setzero_ps();
 920         fix2             = _mm256_setzero_ps();
 921         fiy2             = _mm256_setzero_ps();
 922         fiz2             = _mm256_setzero_ps();
 923
 924         /* Start inner kernel loop */
 925         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 926         {
 927
 928             /* Get j neighbor index, and coordinate index */
 929             jnrA             = jjnr[jidx];
 930             jnrB             = jjnr[jidx+1];
 931             jnrC             = jjnr[jidx+2];
 932             jnrD             = jjnr[jidx+3];
 933             jnrE             = jjnr[jidx+4];
 934             jnrF             = jjnr[jidx+5];
 935             jnrG             = jjnr[jidx+6];
 936             jnrH             = jjnr[jidx+7];
 937             j_coord_offsetA  = DIM*jnrA;
 938             j_coord_offsetB  = DIM*jnrB;
 939             j_coord_offsetC  = DIM*jnrC;
 940             j_coord_offsetD  = DIM*jnrD;
 941             j_coord_offsetE  = DIM*jnrE;
 942             j_coord_offsetF  = DIM*jnrF;
 943             j_coord_offsetG  = DIM*jnrG;
 944             j_coord_offsetH  = DIM*jnrH;
 945
 946             /* load j atom coordinates */
 947             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 948                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 949                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 950                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 951                                                  &jx0,&jy0,&jz0);
 952
 953             /* Calculate displacement vector */
 954             dx00             = _mm256_sub_ps(ix0,jx0);
 955             dy00             = _mm256_sub_ps(iy0,jy0);
 956             dz00             = _mm256_sub_ps(iz0,jz0);
 957             dx10             = _mm256_sub_ps(ix1,jx0);
 958             dy10             = _mm256_sub_ps(iy1,jy0);
 959             dz10             = _mm256_sub_ps(iz1,jz0);
 960             dx20             = _mm256_sub_ps(ix2,jx0);
 961             dy20             = _mm256_sub_ps(iy2,jy0);
 962             dz20             = _mm256_sub_ps(iz2,jz0);
 963
 964             /* Calculate squared distance and things based on it */
 965             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 966             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 967             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 968
 969             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 970             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 971             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 972
 973             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 974             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 975             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 976
 977             /* Load parameters for j particles */
 978             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 979                                                                  charge+jnrC+0,charge+jnrD+0,
 980                                                                  charge+jnrE+0,charge+jnrF+0,
 981                                                                  charge+jnrG+0,charge+jnrH+0);
 982             vdwjidx0A        = 2*vdwtype[jnrA+0];
 983             vdwjidx0B        = 2*vdwtype[jnrB+0];
 984             vdwjidx0C        = 2*vdwtype[jnrC+0];
 985             vdwjidx0D        = 2*vdwtype[jnrD+0];
 986             vdwjidx0E        = 2*vdwtype[jnrE+0];
 987             vdwjidx0F        = 2*vdwtype[jnrF+0];
 988             vdwjidx0G        = 2*vdwtype[jnrG+0];
 989             vdwjidx0H        = 2*vdwtype[jnrH+0];
 990
 991             fjx0             = _mm256_setzero_ps();
 992             fjy0             = _mm256_setzero_ps();
 993             fjz0             = _mm256_setzero_ps();
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1000             {
1001
1002             r00              = _mm256_mul_ps(rsq00,rinv00);
1003
1004             /* Compute parameters for interactions between i and j atoms */
1005             qq00             = _mm256_mul_ps(iq0,jq0);
1006             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1007                                             vdwioffsetptr0+vdwjidx0B,
1008                                             vdwioffsetptr0+vdwjidx0C,
1009                                             vdwioffsetptr0+vdwjidx0D,
1010                                             vdwioffsetptr0+vdwjidx0E,
1011                                             vdwioffsetptr0+vdwjidx0F,
1012                                             vdwioffsetptr0+vdwjidx0G,
1013                                             vdwioffsetptr0+vdwjidx0H,
1014                                             &c6_00,&c12_00);
1015
1016             /* EWALD ELECTROSTATICS */
1017
1018             /* Analytical PME correction */
1019             zeta2            = _mm256_mul_ps(beta2,rsq00);
1020             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
1021             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1022             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1023             felec            = _mm256_mul_ps(qq00,felec);
1024
1025             /* LENNARD-JONES DISPERSION/REPULSION */
1026
1027             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1028             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1029
1030             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1031
1032             fscal            = _mm256_add_ps(felec,fvdw);
1033
1034             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = _mm256_mul_ps(fscal,dx00);
1038             ty               = _mm256_mul_ps(fscal,dy00);
1039             tz               = _mm256_mul_ps(fscal,dz00);
1040
1041             /* Update vectorial force */
1042             fix0             = _mm256_add_ps(fix0,tx);
1043             fiy0             = _mm256_add_ps(fiy0,ty);
1044             fiz0             = _mm256_add_ps(fiz0,tz);
1045
1046             fjx0             = _mm256_add_ps(fjx0,tx);
1047             fjy0             = _mm256_add_ps(fjy0,ty);
1048             fjz0             = _mm256_add_ps(fjz0,tz);
1049
1050             }
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1057             {
1058
1059             r10              = _mm256_mul_ps(rsq10,rinv10);
1060
1061             /* Compute parameters for interactions between i and j atoms */
1062             qq10             = _mm256_mul_ps(iq1,jq0);
1063
1064             /* EWALD ELECTROSTATICS */
1065
1066             /* Analytical PME correction */
1067             zeta2            = _mm256_mul_ps(beta2,rsq10);
1068             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1069             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1070             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1071             felec            = _mm256_mul_ps(qq10,felec);
1072
1073             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1074
1075             fscal            = felec;
1076
1077             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm256_mul_ps(fscal,dx10);
1081             ty               = _mm256_mul_ps(fscal,dy10);
1082             tz               = _mm256_mul_ps(fscal,dz10);
1083
1084             /* Update vectorial force */
1085             fix1             = _mm256_add_ps(fix1,tx);
1086             fiy1             = _mm256_add_ps(fiy1,ty);
1087             fiz1             = _mm256_add_ps(fiz1,tz);
1088
1089             fjx0             = _mm256_add_ps(fjx0,tx);
1090             fjy0             = _mm256_add_ps(fjy0,ty);
1091             fjz0             = _mm256_add_ps(fjz0,tz);
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1100             {
1101
1102             r20              = _mm256_mul_ps(rsq20,rinv20);
1103
1104             /* Compute parameters for interactions between i and j atoms */
1105             qq20             = _mm256_mul_ps(iq2,jq0);
1106
1107             /* EWALD ELECTROSTATICS */
1108
1109             /* Analytical PME correction */
1110             zeta2            = _mm256_mul_ps(beta2,rsq20);
1111             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1112             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1113             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1114             felec            = _mm256_mul_ps(qq20,felec);
1115
1116             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1117
1118             fscal            = felec;
1119
1120             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = _mm256_mul_ps(fscal,dx20);
1124             ty               = _mm256_mul_ps(fscal,dy20);
1125             tz               = _mm256_mul_ps(fscal,dz20);
1126
1127             /* Update vectorial force */
1128             fix2             = _mm256_add_ps(fix2,tx);
1129             fiy2             = _mm256_add_ps(fiy2,ty);
1130             fiz2             = _mm256_add_ps(fiz2,tz);
1131
1132             fjx0             = _mm256_add_ps(fjx0,tx);
1133             fjy0             = _mm256_add_ps(fjy0,ty);
1134             fjz0             = _mm256_add_ps(fjz0,tz);
1135
1136             }
1137
1138             fjptrA             = f+j_coord_offsetA;
1139             fjptrB             = f+j_coord_offsetB;
1140             fjptrC             = f+j_coord_offsetC;
1141             fjptrD             = f+j_coord_offsetD;
1142             fjptrE             = f+j_coord_offsetE;
1143             fjptrF             = f+j_coord_offsetF;
1144             fjptrG             = f+j_coord_offsetG;
1145             fjptrH             = f+j_coord_offsetH;
1146
1147             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1148
1149             /* Inner loop uses 187 flops */
1150         }
1151
1152         if(jidx<j_index_end)
1153         {
1154
1155             /* Get j neighbor index, and coordinate index */
1156             jnrlistA         = jjnr[jidx];
1157             jnrlistB         = jjnr[jidx+1];
1158             jnrlistC         = jjnr[jidx+2];
1159             jnrlistD         = jjnr[jidx+3];
1160             jnrlistE         = jjnr[jidx+4];
1161             jnrlistF         = jjnr[jidx+5];
1162             jnrlistG         = jjnr[jidx+6];
1163             jnrlistH         = jjnr[jidx+7];
1164             /* Sign of each element will be negative for non-real atoms.
1165              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1166              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1167              */
1168             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1169                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1170
1171             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1172             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1173             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1174             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1175             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1176             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1177             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1178             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1179             j_coord_offsetA  = DIM*jnrA;
1180             j_coord_offsetB  = DIM*jnrB;
1181             j_coord_offsetC  = DIM*jnrC;
1182             j_coord_offsetD  = DIM*jnrD;
1183             j_coord_offsetE  = DIM*jnrE;
1184             j_coord_offsetF  = DIM*jnrF;
1185             j_coord_offsetG  = DIM*jnrG;
1186             j_coord_offsetH  = DIM*jnrH;
1187
1188             /* load j atom coordinates */
1189             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1190                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1191                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1192                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1193                                                  &jx0,&jy0,&jz0);
1194
1195             /* Calculate displacement vector */
1196             dx00             = _mm256_sub_ps(ix0,jx0);
1197             dy00             = _mm256_sub_ps(iy0,jy0);
1198             dz00             = _mm256_sub_ps(iz0,jz0);
1199             dx10             = _mm256_sub_ps(ix1,jx0);
1200             dy10             = _mm256_sub_ps(iy1,jy0);
1201             dz10             = _mm256_sub_ps(iz1,jz0);
1202             dx20             = _mm256_sub_ps(ix2,jx0);
1203             dy20             = _mm256_sub_ps(iy2,jy0);
1204             dz20             = _mm256_sub_ps(iz2,jz0);
1205
1206             /* Calculate squared distance and things based on it */
1207             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1208             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1209             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1210
1211             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1212             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1213             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1214
1215             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1216             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1217             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1218
1219             /* Load parameters for j particles */
1220             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1221                                                                  charge+jnrC+0,charge+jnrD+0,
1222                                                                  charge+jnrE+0,charge+jnrF+0,
1223                                                                  charge+jnrG+0,charge+jnrH+0);
1224             vdwjidx0A        = 2*vdwtype[jnrA+0];
1225             vdwjidx0B        = 2*vdwtype[jnrB+0];
1226             vdwjidx0C        = 2*vdwtype[jnrC+0];
1227             vdwjidx0D        = 2*vdwtype[jnrD+0];
1228             vdwjidx0E        = 2*vdwtype[jnrE+0];
1229             vdwjidx0F        = 2*vdwtype[jnrF+0];
1230             vdwjidx0G        = 2*vdwtype[jnrG+0];
1231             vdwjidx0H        = 2*vdwtype[jnrH+0];
1232
1233             fjx0             = _mm256_setzero_ps();
1234             fjy0             = _mm256_setzero_ps();
1235             fjz0             = _mm256_setzero_ps();
1236
1237             /**************************
1238              * CALCULATE INTERACTIONS *
1239              **************************/
1240
1241             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1242             {
1243
1244             r00              = _mm256_mul_ps(rsq00,rinv00);
1245             r00              = _mm256_andnot_ps(dummy_mask,r00);
1246
1247             /* Compute parameters for interactions between i and j atoms */
1248             qq00             = _mm256_mul_ps(iq0,jq0);
1249             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1250                                             vdwioffsetptr0+vdwjidx0B,
1251                                             vdwioffsetptr0+vdwjidx0C,
1252                                             vdwioffsetptr0+vdwjidx0D,
1253                                             vdwioffsetptr0+vdwjidx0E,
1254                                             vdwioffsetptr0+vdwjidx0F,
1255                                             vdwioffsetptr0+vdwjidx0G,
1256                                             vdwioffsetptr0+vdwjidx0H,
1257                                             &c6_00,&c12_00);
1258
1259             /* EWALD ELECTROSTATICS */
1260
1261             /* Analytical PME correction */
1262             zeta2            = _mm256_mul_ps(beta2,rsq00);
1263             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
1264             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1265             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1266             felec            = _mm256_mul_ps(qq00,felec);
1267
1268             /* LENNARD-JONES DISPERSION/REPULSION */
1269
1270             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1271             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1272
1273             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1274
1275             fscal            = _mm256_add_ps(felec,fvdw);
1276
1277             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1278
1279             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = _mm256_mul_ps(fscal,dx00);
1283             ty               = _mm256_mul_ps(fscal,dy00);
1284             tz               = _mm256_mul_ps(fscal,dz00);
1285
1286             /* Update vectorial force */
1287             fix0             = _mm256_add_ps(fix0,tx);
1288             fiy0             = _mm256_add_ps(fiy0,ty);
1289             fiz0             = _mm256_add_ps(fiz0,tz);
1290
1291             fjx0             = _mm256_add_ps(fjx0,tx);
1292             fjy0             = _mm256_add_ps(fjy0,ty);
1293             fjz0             = _mm256_add_ps(fjz0,tz);
1294
1295             }
1296
1297             /**************************
1298              * CALCULATE INTERACTIONS *
1299              **************************/
1300
1301             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1302             {
1303
1304             r10              = _mm256_mul_ps(rsq10,rinv10);
1305             r10              = _mm256_andnot_ps(dummy_mask,r10);
1306
1307             /* Compute parameters for interactions between i and j atoms */
1308             qq10             = _mm256_mul_ps(iq1,jq0);
1309
1310             /* EWALD ELECTROSTATICS */
1311
1312             /* Analytical PME correction */
1313             zeta2            = _mm256_mul_ps(beta2,rsq10);
1314             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1315             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1316             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1317             felec            = _mm256_mul_ps(qq10,felec);
1318
1319             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1320
1321             fscal            = felec;
1322
1323             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1324
1325             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1326
1327             /* Calculate temporary vectorial force */
1328             tx               = _mm256_mul_ps(fscal,dx10);
1329             ty               = _mm256_mul_ps(fscal,dy10);
1330             tz               = _mm256_mul_ps(fscal,dz10);
1331
1332             /* Update vectorial force */
1333             fix1             = _mm256_add_ps(fix1,tx);
1334             fiy1             = _mm256_add_ps(fiy1,ty);
1335             fiz1             = _mm256_add_ps(fiz1,tz);
1336
1337             fjx0             = _mm256_add_ps(fjx0,tx);
1338             fjy0             = _mm256_add_ps(fjy0,ty);
1339             fjz0             = _mm256_add_ps(fjz0,tz);
1340
1341             }
1342
1343             /**************************
1344              * CALCULATE INTERACTIONS *
1345              **************************/
1346
1347             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1348             {
1349
1350             r20              = _mm256_mul_ps(rsq20,rinv20);
1351             r20              = _mm256_andnot_ps(dummy_mask,r20);
1352
1353             /* Compute parameters for interactions between i and j atoms */
1354             qq20             = _mm256_mul_ps(iq2,jq0);
1355
1356             /* EWALD ELECTROSTATICS */
1357
1358             /* Analytical PME correction */
1359             zeta2            = _mm256_mul_ps(beta2,rsq20);
1360             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1361             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1362             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1363             felec            = _mm256_mul_ps(qq20,felec);
1364
1365             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1366
1367             fscal            = felec;
1368
1369             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1370
1371             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1372
1373             /* Calculate temporary vectorial force */
1374             tx               = _mm256_mul_ps(fscal,dx20);
1375             ty               = _mm256_mul_ps(fscal,dy20);
1376             tz               = _mm256_mul_ps(fscal,dz20);
1377
1378             /* Update vectorial force */
1379             fix2             = _mm256_add_ps(fix2,tx);
1380             fiy2             = _mm256_add_ps(fiy2,ty);
1381             fiz2             = _mm256_add_ps(fiz2,tz);
1382
1383             fjx0             = _mm256_add_ps(fjx0,tx);
1384             fjy0             = _mm256_add_ps(fjy0,ty);
1385             fjz0             = _mm256_add_ps(fjz0,tz);
1386
1387             }
1388
1389             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1390             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1391             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1392             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1393             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1394             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1395             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1396             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1397
1398             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1399
1400             /* Inner loop uses 190 flops */
1401         }
1402
1403         /* End of innermost loop */
1404
1405         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1406                                                  f+i_coord_offset,fshift+i_shift_offset);
1407
1408         /* Increment number of inner iterations */
1409         inneriter                  += j_index_end - j_index_start;
1410
1411         /* Outer loop uses 18 flops */
1412     }
1413
1414     /* Increment number of outer iterations */
1415     outeriter        += nri;
1416
1417     /* Update outer/inner flops */
1418
1419     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*190);
1420 }