src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     real *           vdwioffsetptr3;
  95     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  96     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  97     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  98     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 100     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 102     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 109     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 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     krf              = _mm256_set1_ps(fr->ic->k_rf);
 128     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 129     crf              = _mm256_set1_ps(fr->ic->c_rf);
 130     nvdwtype         = fr->ntype;
 131     vdwparam         = fr->nbfp;
 132     vdwtype          = mdatoms->typeA;
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 137     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 138     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 139     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 140
 141     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 142     rcutoff_scalar   = fr->rcoulomb;
 143     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 144     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 145
 146     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 147     rvdw             = _mm256_set1_ps(fr->rvdw);
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153     j_coord_offsetC = 0;
 154     j_coord_offsetD = 0;
 155     j_coord_offsetE = 0;
 156     j_coord_offsetF = 0;
 157     j_coord_offsetG = 0;
 158     j_coord_offsetH = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 185
 186         fix0             = _mm256_setzero_ps();
 187         fiy0             = _mm256_setzero_ps();
 188         fiz0             = _mm256_setzero_ps();
 189         fix1             = _mm256_setzero_ps();
 190         fiy1             = _mm256_setzero_ps();
 191         fiz1             = _mm256_setzero_ps();
 192         fix2             = _mm256_setzero_ps();
 193         fiy2             = _mm256_setzero_ps();
 194         fiz2             = _mm256_setzero_ps();
 195         fix3             = _mm256_setzero_ps();
 196         fiy3             = _mm256_setzero_ps();
 197         fiz3             = _mm256_setzero_ps();
 198
 199         /* Reset potential sums */
 200         velecsum         = _mm256_setzero_ps();
 201         vvdwsum          = _mm256_setzero_ps();
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 205         {
 206
 207             /* Get j neighbor index, and coordinate index */
 208             jnrA             = jjnr[jidx];
 209             jnrB             = jjnr[jidx+1];
 210             jnrC             = jjnr[jidx+2];
 211             jnrD             = jjnr[jidx+3];
 212             jnrE             = jjnr[jidx+4];
 213             jnrF             = jjnr[jidx+5];
 214             jnrG             = jjnr[jidx+6];
 215             jnrH             = jjnr[jidx+7];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218             j_coord_offsetC  = DIM*jnrC;
 219             j_coord_offsetD  = DIM*jnrD;
 220             j_coord_offsetE  = DIM*jnrE;
 221             j_coord_offsetF  = DIM*jnrF;
 222             j_coord_offsetG  = DIM*jnrG;
 223             j_coord_offsetH  = DIM*jnrH;
 224
 225             /* load j atom coordinates */
 226             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 227                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 228                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 229                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 230                                                  &jx0,&jy0,&jz0);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm256_sub_ps(ix0,jx0);
 234             dy00             = _mm256_sub_ps(iy0,jy0);
 235             dz00             = _mm256_sub_ps(iz0,jz0);
 236             dx10             = _mm256_sub_ps(ix1,jx0);
 237             dy10             = _mm256_sub_ps(iy1,jy0);
 238             dz10             = _mm256_sub_ps(iz1,jz0);
 239             dx20             = _mm256_sub_ps(ix2,jx0);
 240             dy20             = _mm256_sub_ps(iy2,jy0);
 241             dz20             = _mm256_sub_ps(iz2,jz0);
 242             dx30             = _mm256_sub_ps(ix3,jx0);
 243             dy30             = _mm256_sub_ps(iy3,jy0);
 244             dz30             = _mm256_sub_ps(iz3,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             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 251
 252             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 253             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 254             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 255
 256             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 257             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 258             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 259             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 260
 261             /* Load parameters for j particles */
 262             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 263                                                                  charge+jnrC+0,charge+jnrD+0,
 264                                                                  charge+jnrE+0,charge+jnrF+0,
 265                                                                  charge+jnrG+0,charge+jnrH+0);
 266             vdwjidx0A        = 2*vdwtype[jnrA+0];
 267             vdwjidx0B        = 2*vdwtype[jnrB+0];
 268             vdwjidx0C        = 2*vdwtype[jnrC+0];
 269             vdwjidx0D        = 2*vdwtype[jnrD+0];
 270             vdwjidx0E        = 2*vdwtype[jnrE+0];
 271             vdwjidx0F        = 2*vdwtype[jnrF+0];
 272             vdwjidx0G        = 2*vdwtype[jnrG+0];
 273             vdwjidx0H        = 2*vdwtype[jnrH+0];
 274
 275             fjx0             = _mm256_setzero_ps();
 276             fjy0             = _mm256_setzero_ps();
 277             fjz0             = _mm256_setzero_ps();
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 284             {
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 288                                             vdwioffsetptr0+vdwjidx0B,
 289                                             vdwioffsetptr0+vdwjidx0C,
 290                                             vdwioffsetptr0+vdwjidx0D,
 291                                             vdwioffsetptr0+vdwjidx0E,
 292                                             vdwioffsetptr0+vdwjidx0F,
 293                                             vdwioffsetptr0+vdwjidx0G,
 294                                             vdwioffsetptr0+vdwjidx0H,
 295                                             &c6_00,&c12_00);
 296
 297             /* LENNARD-JONES DISPERSION/REPULSION */
 298
 299             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 300             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 301             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 302             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) ,
 303                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 304             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 305
 306             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 310             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 311
 312             fscal            = fvdw;
 313
 314             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = _mm256_mul_ps(fscal,dx00);
 318             ty               = _mm256_mul_ps(fscal,dy00);
 319             tz               = _mm256_mul_ps(fscal,dz00);
 320
 321             /* Update vectorial force */
 322             fix0             = _mm256_add_ps(fix0,tx);
 323             fiy0             = _mm256_add_ps(fiy0,ty);
 324             fiz0             = _mm256_add_ps(fiz0,tz);
 325
 326             fjx0             = _mm256_add_ps(fjx0,tx);
 327             fjy0             = _mm256_add_ps(fjy0,ty);
 328             fjz0             = _mm256_add_ps(fjz0,tz);
 329
 330             }
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 337             {
 338
 339             /* Compute parameters for interactions between i and j atoms */
 340             qq10             = _mm256_mul_ps(iq1,jq0);
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 344             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 345
 346             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _mm256_and_ps(velec,cutoff_mask);
 350             velecsum         = _mm256_add_ps(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = _mm256_mul_ps(fscal,dx10);
 358             ty               = _mm256_mul_ps(fscal,dy10);
 359             tz               = _mm256_mul_ps(fscal,dz10);
 360
 361             /* Update vectorial force */
 362             fix1             = _mm256_add_ps(fix1,tx);
 363             fiy1             = _mm256_add_ps(fiy1,ty);
 364             fiz1             = _mm256_add_ps(fiz1,tz);
 365
 366             fjx0             = _mm256_add_ps(fjx0,tx);
 367             fjy0             = _mm256_add_ps(fjy0,ty);
 368             fjz0             = _mm256_add_ps(fjz0,tz);
 369
 370             }
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 377             {
 378
 379             /* Compute parameters for interactions between i and j atoms */
 380             qq20             = _mm256_mul_ps(iq2,jq0);
 381
 382             /* REACTION-FIELD ELECTROSTATICS */
 383             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 384             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 385
 386             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velec            = _mm256_and_ps(velec,cutoff_mask);
 390             velecsum         = _mm256_add_ps(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = _mm256_mul_ps(fscal,dx20);
 398             ty               = _mm256_mul_ps(fscal,dy20);
 399             tz               = _mm256_mul_ps(fscal,dz20);
 400
 401             /* Update vectorial force */
 402             fix2             = _mm256_add_ps(fix2,tx);
 403             fiy2             = _mm256_add_ps(fiy2,ty);
 404             fiz2             = _mm256_add_ps(fiz2,tz);
 405
 406             fjx0             = _mm256_add_ps(fjx0,tx);
 407             fjy0             = _mm256_add_ps(fjy0,ty);
 408             fjz0             = _mm256_add_ps(fjz0,tz);
 409
 410             }
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 417             {
 418
 419             /* Compute parameters for interactions between i and j atoms */
 420             qq30             = _mm256_mul_ps(iq3,jq0);
 421
 422             /* REACTION-FIELD ELECTROSTATICS */
 423             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 424             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 425
 426             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velec            = _mm256_and_ps(velec,cutoff_mask);
 430             velecsum         = _mm256_add_ps(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = _mm256_mul_ps(fscal,dx30);
 438             ty               = _mm256_mul_ps(fscal,dy30);
 439             tz               = _mm256_mul_ps(fscal,dz30);
 440
 441             /* Update vectorial force */
 442             fix3             = _mm256_add_ps(fix3,tx);
 443             fiy3             = _mm256_add_ps(fiy3,ty);
 444             fiz3             = _mm256_add_ps(fiz3,tz);
 445
 446             fjx0             = _mm256_add_ps(fjx0,tx);
 447             fjy0             = _mm256_add_ps(fjy0,ty);
 448             fjz0             = _mm256_add_ps(fjz0,tz);
 449
 450             }
 451
 452             fjptrA             = f+j_coord_offsetA;
 453             fjptrB             = f+j_coord_offsetB;
 454             fjptrC             = f+j_coord_offsetC;
 455             fjptrD             = f+j_coord_offsetD;
 456             fjptrE             = f+j_coord_offsetE;
 457             fjptrF             = f+j_coord_offsetF;
 458             fjptrG             = f+j_coord_offsetG;
 459             fjptrH             = f+j_coord_offsetH;
 460
 461             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 462
 463             /* Inner loop uses 152 flops */
 464         }
 465
 466         if(jidx<j_index_end)
 467         {
 468
 469             /* Get j neighbor index, and coordinate index */
 470             jnrlistA         = jjnr[jidx];
 471             jnrlistB         = jjnr[jidx+1];
 472             jnrlistC         = jjnr[jidx+2];
 473             jnrlistD         = jjnr[jidx+3];
 474             jnrlistE         = jjnr[jidx+4];
 475             jnrlistF         = jjnr[jidx+5];
 476             jnrlistG         = jjnr[jidx+6];
 477             jnrlistH         = jjnr[jidx+7];
 478             /* Sign of each element will be negative for non-real atoms.
 479              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 480              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 481              */
 482             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 483                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 484
 485             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 486             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 487             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 488             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 489             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 490             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 491             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 492             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 493             j_coord_offsetA  = DIM*jnrA;
 494             j_coord_offsetB  = DIM*jnrB;
 495             j_coord_offsetC  = DIM*jnrC;
 496             j_coord_offsetD  = DIM*jnrD;
 497             j_coord_offsetE  = DIM*jnrE;
 498             j_coord_offsetF  = DIM*jnrF;
 499             j_coord_offsetG  = DIM*jnrG;
 500             j_coord_offsetH  = DIM*jnrH;
 501
 502             /* load j atom coordinates */
 503             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 504                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 505                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 506                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 507                                                  &jx0,&jy0,&jz0);
 508
 509             /* Calculate displacement vector */
 510             dx00             = _mm256_sub_ps(ix0,jx0);
 511             dy00             = _mm256_sub_ps(iy0,jy0);
 512             dz00             = _mm256_sub_ps(iz0,jz0);
 513             dx10             = _mm256_sub_ps(ix1,jx0);
 514             dy10             = _mm256_sub_ps(iy1,jy0);
 515             dz10             = _mm256_sub_ps(iz1,jz0);
 516             dx20             = _mm256_sub_ps(ix2,jx0);
 517             dy20             = _mm256_sub_ps(iy2,jy0);
 518             dz20             = _mm256_sub_ps(iz2,jz0);
 519             dx30             = _mm256_sub_ps(ix3,jx0);
 520             dy30             = _mm256_sub_ps(iy3,jy0);
 521             dz30             = _mm256_sub_ps(iz3,jz0);
 522
 523             /* Calculate squared distance and things based on it */
 524             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 525             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 526             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 527             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 528
 529             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 530             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 531             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 532
 533             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 534             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 535             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 536             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 537
 538             /* Load parameters for j particles */
 539             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 540                                                                  charge+jnrC+0,charge+jnrD+0,
 541                                                                  charge+jnrE+0,charge+jnrF+0,
 542                                                                  charge+jnrG+0,charge+jnrH+0);
 543             vdwjidx0A        = 2*vdwtype[jnrA+0];
 544             vdwjidx0B        = 2*vdwtype[jnrB+0];
 545             vdwjidx0C        = 2*vdwtype[jnrC+0];
 546             vdwjidx0D        = 2*vdwtype[jnrD+0];
 547             vdwjidx0E        = 2*vdwtype[jnrE+0];
 548             vdwjidx0F        = 2*vdwtype[jnrF+0];
 549             vdwjidx0G        = 2*vdwtype[jnrG+0];
 550             vdwjidx0H        = 2*vdwtype[jnrH+0];
 551
 552             fjx0             = _mm256_setzero_ps();
 553             fjy0             = _mm256_setzero_ps();
 554             fjz0             = _mm256_setzero_ps();
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 561             {
 562
 563             /* Compute parameters for interactions between i and j atoms */
 564             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 565                                             vdwioffsetptr0+vdwjidx0B,
 566                                             vdwioffsetptr0+vdwjidx0C,
 567                                             vdwioffsetptr0+vdwjidx0D,
 568                                             vdwioffsetptr0+vdwjidx0E,
 569                                             vdwioffsetptr0+vdwjidx0F,
 570                                             vdwioffsetptr0+vdwjidx0G,
 571                                             vdwioffsetptr0+vdwjidx0H,
 572                                             &c6_00,&c12_00);
 573
 574             /* LENNARD-JONES DISPERSION/REPULSION */
 575
 576             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 577             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 578             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 579             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) ,
 580                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 581             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 582
 583             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 584
 585             /* Update potential sum for this i atom from the interaction with this j atom. */
 586             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 587             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 588             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 589
 590             fscal            = fvdw;
 591
 592             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 593
 594             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 595
 596             /* Calculate temporary vectorial force */
 597             tx               = _mm256_mul_ps(fscal,dx00);
 598             ty               = _mm256_mul_ps(fscal,dy00);
 599             tz               = _mm256_mul_ps(fscal,dz00);
 600
 601             /* Update vectorial force */
 602             fix0             = _mm256_add_ps(fix0,tx);
 603             fiy0             = _mm256_add_ps(fiy0,ty);
 604             fiz0             = _mm256_add_ps(fiz0,tz);
 605
 606             fjx0             = _mm256_add_ps(fjx0,tx);
 607             fjy0             = _mm256_add_ps(fjy0,ty);
 608             fjz0             = _mm256_add_ps(fjz0,tz);
 609
 610             }
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 617             {
 618
 619             /* Compute parameters for interactions between i and j atoms */
 620             qq10             = _mm256_mul_ps(iq1,jq0);
 621
 622             /* REACTION-FIELD ELECTROSTATICS */
 623             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 624             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 625
 626             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             velec            = _mm256_and_ps(velec,cutoff_mask);
 630             velec            = _mm256_andnot_ps(dummy_mask,velec);
 631             velecsum         = _mm256_add_ps(velecsum,velec);
 632
 633             fscal            = felec;
 634
 635             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 636
 637             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 638
 639             /* Calculate temporary vectorial force */
 640             tx               = _mm256_mul_ps(fscal,dx10);
 641             ty               = _mm256_mul_ps(fscal,dy10);
 642             tz               = _mm256_mul_ps(fscal,dz10);
 643
 644             /* Update vectorial force */
 645             fix1             = _mm256_add_ps(fix1,tx);
 646             fiy1             = _mm256_add_ps(fiy1,ty);
 647             fiz1             = _mm256_add_ps(fiz1,tz);
 648
 649             fjx0             = _mm256_add_ps(fjx0,tx);
 650             fjy0             = _mm256_add_ps(fjy0,ty);
 651             fjz0             = _mm256_add_ps(fjz0,tz);
 652
 653             }
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 660             {
 661
 662             /* Compute parameters for interactions between i and j atoms */
 663             qq20             = _mm256_mul_ps(iq2,jq0);
 664
 665             /* REACTION-FIELD ELECTROSTATICS */
 666             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 667             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 668
 669             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 670
 671             /* Update potential sum for this i atom from the interaction with this j atom. */
 672             velec            = _mm256_and_ps(velec,cutoff_mask);
 673             velec            = _mm256_andnot_ps(dummy_mask,velec);
 674             velecsum         = _mm256_add_ps(velecsum,velec);
 675
 676             fscal            = felec;
 677
 678             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 679
 680             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 681
 682             /* Calculate temporary vectorial force */
 683             tx               = _mm256_mul_ps(fscal,dx20);
 684             ty               = _mm256_mul_ps(fscal,dy20);
 685             tz               = _mm256_mul_ps(fscal,dz20);
 686
 687             /* Update vectorial force */
 688             fix2             = _mm256_add_ps(fix2,tx);
 689             fiy2             = _mm256_add_ps(fiy2,ty);
 690             fiz2             = _mm256_add_ps(fiz2,tz);
 691
 692             fjx0             = _mm256_add_ps(fjx0,tx);
 693             fjy0             = _mm256_add_ps(fjy0,ty);
 694             fjz0             = _mm256_add_ps(fjz0,tz);
 695
 696             }
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 703             {
 704
 705             /* Compute parameters for interactions between i and j atoms */
 706             qq30             = _mm256_mul_ps(iq3,jq0);
 707
 708             /* REACTION-FIELD ELECTROSTATICS */
 709             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 710             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 711
 712             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 713
 714             /* Update potential sum for this i atom from the interaction with this j atom. */
 715             velec            = _mm256_and_ps(velec,cutoff_mask);
 716             velec            = _mm256_andnot_ps(dummy_mask,velec);
 717             velecsum         = _mm256_add_ps(velecsum,velec);
 718
 719             fscal            = felec;
 720
 721             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 722
 723             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 724
 725             /* Calculate temporary vectorial force */
 726             tx               = _mm256_mul_ps(fscal,dx30);
 727             ty               = _mm256_mul_ps(fscal,dy30);
 728             tz               = _mm256_mul_ps(fscal,dz30);
 729
 730             /* Update vectorial force */
 731             fix3             = _mm256_add_ps(fix3,tx);
 732             fiy3             = _mm256_add_ps(fiy3,ty);
 733             fiz3             = _mm256_add_ps(fiz3,tz);
 734
 735             fjx0             = _mm256_add_ps(fjx0,tx);
 736             fjy0             = _mm256_add_ps(fjy0,ty);
 737             fjz0             = _mm256_add_ps(fjz0,tz);
 738
 739             }
 740
 741             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 742             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 743             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 744             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 745             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 746             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 747             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 748             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 749
 750             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 751
 752             /* Inner loop uses 152 flops */
 753         }
 754
 755         /* End of innermost loop */
 756
 757         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 758                                                  f+i_coord_offset,fshift+i_shift_offset);
 759
 760         ggid                        = gid[iidx];
 761         /* Update potential energies */
 762         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 763         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 764
 765         /* Increment number of inner iterations */
 766         inneriter                  += j_index_end - j_index_start;
 767
 768         /* Outer loop uses 26 flops */
 769     }
 770
 771     /* Increment number of outer iterations */
 772     outeriter        += nri;
 773
 774     /* Update outer/inner flops */
 775
 776     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
 777 }
 778 /*
 779  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_single
 780  * Electrostatics interaction: ReactionField
 781  * VdW interaction:            LennardJones
 782  * Geometry:                   Water4-Particle
 783  * Calculate force/pot:        Force
 784  */
 785 void
 786 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_single
 787                     (t_nblist                    * gmx_restrict       nlist,
 788                      rvec                        * gmx_restrict          xx,
 789                      rvec                        * gmx_restrict          ff,
 790                      t_forcerec                  * gmx_restrict          fr,
 791                      t_mdatoms                   * gmx_restrict     mdatoms,
 792                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 793                      t_nrnb                      * gmx_restrict        nrnb)
 794 {
 795     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 796      * just 0 for non-waters.
 797      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 798      * jnr indices corresponding to data put in the four positions in the SIMD register.
 799      */
 800     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 801     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 802     int              jnrA,jnrB,jnrC,jnrD;
 803     int              jnrE,jnrF,jnrG,jnrH;
 804     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 805     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 806     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 807     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 808     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 809     real             rcutoff_scalar;
 810     real             *shiftvec,*fshift,*x,*f;
 811     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 812     real             scratch[4*DIM];
 813     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 814     real *           vdwioffsetptr0;
 815     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 816     real *           vdwioffsetptr1;
 817     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 818     real *           vdwioffsetptr2;
 819     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 820     real *           vdwioffsetptr3;
 821     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 822     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 823     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 824     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 825     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 826     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 827     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 828     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 829     real             *charge;
 830     int              nvdwtype;
 831     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 832     int              *vdwtype;
 833     real             *vdwparam;
 834     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 835     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 836     __m256           dummy_mask,cutoff_mask;
 837     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 838     __m256           one     = _mm256_set1_ps(1.0);
 839     __m256           two     = _mm256_set1_ps(2.0);
 840     x                = xx[0];
 841     f                = ff[0];
 842
 843     nri              = nlist->nri;
 844     iinr             = nlist->iinr;
 845     jindex           = nlist->jindex;
 846     jjnr             = nlist->jjnr;
 847     shiftidx         = nlist->shift;
 848     gid              = nlist->gid;
 849     shiftvec         = fr->shift_vec[0];
 850     fshift           = fr->fshift[0];
 851     facel            = _mm256_set1_ps(fr->epsfac);
 852     charge           = mdatoms->chargeA;
 853     krf              = _mm256_set1_ps(fr->ic->k_rf);
 854     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 855     crf              = _mm256_set1_ps(fr->ic->c_rf);
 856     nvdwtype         = fr->ntype;
 857     vdwparam         = fr->nbfp;
 858     vdwtype          = mdatoms->typeA;
 859
 860     /* Setup water-specific parameters */
 861     inr              = nlist->iinr[0];
 862     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 863     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 864     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 865     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 866
 867     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 868     rcutoff_scalar   = fr->rcoulomb;
 869     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 870     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 871
 872     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 873     rvdw             = _mm256_set1_ps(fr->rvdw);
 874
 875     /* Avoid stupid compiler warnings */
 876     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 877     j_coord_offsetA = 0;
 878     j_coord_offsetB = 0;
 879     j_coord_offsetC = 0;
 880     j_coord_offsetD = 0;
 881     j_coord_offsetE = 0;
 882     j_coord_offsetF = 0;
 883     j_coord_offsetG = 0;
 884     j_coord_offsetH = 0;
 885
 886     outeriter        = 0;
 887     inneriter        = 0;
 888
 889     for(iidx=0;iidx<4*DIM;iidx++)
 890     {
 891         scratch[iidx] = 0.0;
 892     }
 893
 894     /* Start outer loop over neighborlists */
 895     for(iidx=0; iidx<nri; iidx++)
 896     {
 897         /* Load shift vector for this list */
 898         i_shift_offset   = DIM*shiftidx[iidx];
 899
 900         /* Load limits for loop over neighbors */
 901         j_index_start    = jindex[iidx];
 902         j_index_end      = jindex[iidx+1];
 903
 904         /* Get outer coordinate index */
 905         inr              = iinr[iidx];
 906         i_coord_offset   = DIM*inr;
 907
 908         /* Load i particle coords and add shift vector */
 909         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 910                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 911
 912         fix0             = _mm256_setzero_ps();
 913         fiy0             = _mm256_setzero_ps();
 914         fiz0             = _mm256_setzero_ps();
 915         fix1             = _mm256_setzero_ps();
 916         fiy1             = _mm256_setzero_ps();
 917         fiz1             = _mm256_setzero_ps();
 918         fix2             = _mm256_setzero_ps();
 919         fiy2             = _mm256_setzero_ps();
 920         fiz2             = _mm256_setzero_ps();
 921         fix3             = _mm256_setzero_ps();
 922         fiy3             = _mm256_setzero_ps();
 923         fiz3             = _mm256_setzero_ps();
 924
 925         /* Start inner kernel loop */
 926         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 927         {
 928
 929             /* Get j neighbor index, and coordinate index */
 930             jnrA             = jjnr[jidx];
 931             jnrB             = jjnr[jidx+1];
 932             jnrC             = jjnr[jidx+2];
 933             jnrD             = jjnr[jidx+3];
 934             jnrE             = jjnr[jidx+4];
 935             jnrF             = jjnr[jidx+5];
 936             jnrG             = jjnr[jidx+6];
 937             jnrH             = jjnr[jidx+7];
 938             j_coord_offsetA  = DIM*jnrA;
 939             j_coord_offsetB  = DIM*jnrB;
 940             j_coord_offsetC  = DIM*jnrC;
 941             j_coord_offsetD  = DIM*jnrD;
 942             j_coord_offsetE  = DIM*jnrE;
 943             j_coord_offsetF  = DIM*jnrF;
 944             j_coord_offsetG  = DIM*jnrG;
 945             j_coord_offsetH  = DIM*jnrH;
 946
 947             /* load j atom coordinates */
 948             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 949                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 950                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 951                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 952                                                  &jx0,&jy0,&jz0);
 953
 954             /* Calculate displacement vector */
 955             dx00             = _mm256_sub_ps(ix0,jx0);
 956             dy00             = _mm256_sub_ps(iy0,jy0);
 957             dz00             = _mm256_sub_ps(iz0,jz0);
 958             dx10             = _mm256_sub_ps(ix1,jx0);
 959             dy10             = _mm256_sub_ps(iy1,jy0);
 960             dz10             = _mm256_sub_ps(iz1,jz0);
 961             dx20             = _mm256_sub_ps(ix2,jx0);
 962             dy20             = _mm256_sub_ps(iy2,jy0);
 963             dz20             = _mm256_sub_ps(iz2,jz0);
 964             dx30             = _mm256_sub_ps(ix3,jx0);
 965             dy30             = _mm256_sub_ps(iy3,jy0);
 966             dz30             = _mm256_sub_ps(iz3,jz0);
 967
 968             /* Calculate squared distance and things based on it */
 969             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 970             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 971             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 972             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 973
 974             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 975             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 976             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 977
 978             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 979             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 980             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 981             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 982
 983             /* Load parameters for j particles */
 984             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 985                                                                  charge+jnrC+0,charge+jnrD+0,
 986                                                                  charge+jnrE+0,charge+jnrF+0,
 987                                                                  charge+jnrG+0,charge+jnrH+0);
 988             vdwjidx0A        = 2*vdwtype[jnrA+0];
 989             vdwjidx0B        = 2*vdwtype[jnrB+0];
 990             vdwjidx0C        = 2*vdwtype[jnrC+0];
 991             vdwjidx0D        = 2*vdwtype[jnrD+0];
 992             vdwjidx0E        = 2*vdwtype[jnrE+0];
 993             vdwjidx0F        = 2*vdwtype[jnrF+0];
 994             vdwjidx0G        = 2*vdwtype[jnrG+0];
 995             vdwjidx0H        = 2*vdwtype[jnrH+0];
 996
 997             fjx0             = _mm256_setzero_ps();
 998             fjy0             = _mm256_setzero_ps();
 999             fjz0             = _mm256_setzero_ps();
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1006             {
1007
1008             /* Compute parameters for interactions between i and j atoms */
1009             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1010                                             vdwioffsetptr0+vdwjidx0B,
1011                                             vdwioffsetptr0+vdwjidx0C,
1012                                             vdwioffsetptr0+vdwjidx0D,
1013                                             vdwioffsetptr0+vdwjidx0E,
1014                                             vdwioffsetptr0+vdwjidx0F,
1015                                             vdwioffsetptr0+vdwjidx0G,
1016                                             vdwioffsetptr0+vdwjidx0H,
1017                                             &c6_00,&c12_00);
1018
1019             /* LENNARD-JONES DISPERSION/REPULSION */
1020
1021             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1022             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1023
1024             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1025
1026             fscal            = fvdw;
1027
1028             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = _mm256_mul_ps(fscal,dx00);
1032             ty               = _mm256_mul_ps(fscal,dy00);
1033             tz               = _mm256_mul_ps(fscal,dz00);
1034
1035             /* Update vectorial force */
1036             fix0             = _mm256_add_ps(fix0,tx);
1037             fiy0             = _mm256_add_ps(fiy0,ty);
1038             fiz0             = _mm256_add_ps(fiz0,tz);
1039
1040             fjx0             = _mm256_add_ps(fjx0,tx);
1041             fjy0             = _mm256_add_ps(fjy0,ty);
1042             fjz0             = _mm256_add_ps(fjz0,tz);
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1051             {
1052
1053             /* Compute parameters for interactions between i and j atoms */
1054             qq10             = _mm256_mul_ps(iq1,jq0);
1055
1056             /* REACTION-FIELD ELECTROSTATICS */
1057             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1058
1059             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = _mm256_mul_ps(fscal,dx10);
1067             ty               = _mm256_mul_ps(fscal,dy10);
1068             tz               = _mm256_mul_ps(fscal,dz10);
1069
1070             /* Update vectorial force */
1071             fix1             = _mm256_add_ps(fix1,tx);
1072             fiy1             = _mm256_add_ps(fiy1,ty);
1073             fiz1             = _mm256_add_ps(fiz1,tz);
1074
1075             fjx0             = _mm256_add_ps(fjx0,tx);
1076             fjy0             = _mm256_add_ps(fjy0,ty);
1077             fjz0             = _mm256_add_ps(fjz0,tz);
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1086             {
1087
1088             /* Compute parameters for interactions between i and j atoms */
1089             qq20             = _mm256_mul_ps(iq2,jq0);
1090
1091             /* REACTION-FIELD ELECTROSTATICS */
1092             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1093
1094             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1095
1096             fscal            = felec;
1097
1098             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1099
1100             /* Calculate temporary vectorial force */
1101             tx               = _mm256_mul_ps(fscal,dx20);
1102             ty               = _mm256_mul_ps(fscal,dy20);
1103             tz               = _mm256_mul_ps(fscal,dz20);
1104
1105             /* Update vectorial force */
1106             fix2             = _mm256_add_ps(fix2,tx);
1107             fiy2             = _mm256_add_ps(fiy2,ty);
1108             fiz2             = _mm256_add_ps(fiz2,tz);
1109
1110             fjx0             = _mm256_add_ps(fjx0,tx);
1111             fjy0             = _mm256_add_ps(fjy0,ty);
1112             fjz0             = _mm256_add_ps(fjz0,tz);
1113
1114             }
1115
1116             /**************************
1117              * CALCULATE INTERACTIONS *
1118              **************************/
1119
1120             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1121             {
1122
1123             /* Compute parameters for interactions between i and j atoms */
1124             qq30             = _mm256_mul_ps(iq3,jq0);
1125
1126             /* REACTION-FIELD ELECTROSTATICS */
1127             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1128
1129             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1130
1131             fscal            = felec;
1132
1133             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = _mm256_mul_ps(fscal,dx30);
1137             ty               = _mm256_mul_ps(fscal,dy30);
1138             tz               = _mm256_mul_ps(fscal,dz30);
1139
1140             /* Update vectorial force */
1141             fix3             = _mm256_add_ps(fix3,tx);
1142             fiy3             = _mm256_add_ps(fiy3,ty);
1143             fiz3             = _mm256_add_ps(fiz3,tz);
1144
1145             fjx0             = _mm256_add_ps(fjx0,tx);
1146             fjy0             = _mm256_add_ps(fjy0,ty);
1147             fjz0             = _mm256_add_ps(fjz0,tz);
1148
1149             }
1150
1151             fjptrA             = f+j_coord_offsetA;
1152             fjptrB             = f+j_coord_offsetB;
1153             fjptrC             = f+j_coord_offsetC;
1154             fjptrD             = f+j_coord_offsetD;
1155             fjptrE             = f+j_coord_offsetE;
1156             fjptrF             = f+j_coord_offsetF;
1157             fjptrG             = f+j_coord_offsetG;
1158             fjptrH             = f+j_coord_offsetH;
1159
1160             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1161
1162             /* Inner loop uses 123 flops */
1163         }
1164
1165         if(jidx<j_index_end)
1166         {
1167
1168             /* Get j neighbor index, and coordinate index */
1169             jnrlistA         = jjnr[jidx];
1170             jnrlistB         = jjnr[jidx+1];
1171             jnrlistC         = jjnr[jidx+2];
1172             jnrlistD         = jjnr[jidx+3];
1173             jnrlistE         = jjnr[jidx+4];
1174             jnrlistF         = jjnr[jidx+5];
1175             jnrlistG         = jjnr[jidx+6];
1176             jnrlistH         = jjnr[jidx+7];
1177             /* Sign of each element will be negative for non-real atoms.
1178              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1179              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1180              */
1181             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1182                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1183
1184             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1185             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1186             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1187             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1188             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1189             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1190             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1191             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1192             j_coord_offsetA  = DIM*jnrA;
1193             j_coord_offsetB  = DIM*jnrB;
1194             j_coord_offsetC  = DIM*jnrC;
1195             j_coord_offsetD  = DIM*jnrD;
1196             j_coord_offsetE  = DIM*jnrE;
1197             j_coord_offsetF  = DIM*jnrF;
1198             j_coord_offsetG  = DIM*jnrG;
1199             j_coord_offsetH  = DIM*jnrH;
1200
1201             /* load j atom coordinates */
1202             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1203                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1204                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1205                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1206                                                  &jx0,&jy0,&jz0);
1207
1208             /* Calculate displacement vector */
1209             dx00             = _mm256_sub_ps(ix0,jx0);
1210             dy00             = _mm256_sub_ps(iy0,jy0);
1211             dz00             = _mm256_sub_ps(iz0,jz0);
1212             dx10             = _mm256_sub_ps(ix1,jx0);
1213             dy10             = _mm256_sub_ps(iy1,jy0);
1214             dz10             = _mm256_sub_ps(iz1,jz0);
1215             dx20             = _mm256_sub_ps(ix2,jx0);
1216             dy20             = _mm256_sub_ps(iy2,jy0);
1217             dz20             = _mm256_sub_ps(iz2,jz0);
1218             dx30             = _mm256_sub_ps(ix3,jx0);
1219             dy30             = _mm256_sub_ps(iy3,jy0);
1220             dz30             = _mm256_sub_ps(iz3,jz0);
1221
1222             /* Calculate squared distance and things based on it */
1223             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1224             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1225             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1226             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1227
1228             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1229             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1230             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1231
1232             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1233             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1234             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1235             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1236
1237             /* Load parameters for j particles */
1238             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1239                                                                  charge+jnrC+0,charge+jnrD+0,
1240                                                                  charge+jnrE+0,charge+jnrF+0,
1241                                                                  charge+jnrG+0,charge+jnrH+0);
1242             vdwjidx0A        = 2*vdwtype[jnrA+0];
1243             vdwjidx0B        = 2*vdwtype[jnrB+0];
1244             vdwjidx0C        = 2*vdwtype[jnrC+0];
1245             vdwjidx0D        = 2*vdwtype[jnrD+0];
1246             vdwjidx0E        = 2*vdwtype[jnrE+0];
1247             vdwjidx0F        = 2*vdwtype[jnrF+0];
1248             vdwjidx0G        = 2*vdwtype[jnrG+0];
1249             vdwjidx0H        = 2*vdwtype[jnrH+0];
1250
1251             fjx0             = _mm256_setzero_ps();
1252             fjy0             = _mm256_setzero_ps();
1253             fjz0             = _mm256_setzero_ps();
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1260             {
1261
1262             /* Compute parameters for interactions between i and j atoms */
1263             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1264                                             vdwioffsetptr0+vdwjidx0B,
1265                                             vdwioffsetptr0+vdwjidx0C,
1266                                             vdwioffsetptr0+vdwjidx0D,
1267                                             vdwioffsetptr0+vdwjidx0E,
1268                                             vdwioffsetptr0+vdwjidx0F,
1269                                             vdwioffsetptr0+vdwjidx0G,
1270                                             vdwioffsetptr0+vdwjidx0H,
1271                                             &c6_00,&c12_00);
1272
1273             /* LENNARD-JONES DISPERSION/REPULSION */
1274
1275             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1276             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1277
1278             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1279
1280             fscal            = fvdw;
1281
1282             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1283
1284             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1285
1286             /* Calculate temporary vectorial force */
1287             tx               = _mm256_mul_ps(fscal,dx00);
1288             ty               = _mm256_mul_ps(fscal,dy00);
1289             tz               = _mm256_mul_ps(fscal,dz00);
1290
1291             /* Update vectorial force */
1292             fix0             = _mm256_add_ps(fix0,tx);
1293             fiy0             = _mm256_add_ps(fiy0,ty);
1294             fiz0             = _mm256_add_ps(fiz0,tz);
1295
1296             fjx0             = _mm256_add_ps(fjx0,tx);
1297             fjy0             = _mm256_add_ps(fjy0,ty);
1298             fjz0             = _mm256_add_ps(fjz0,tz);
1299
1300             }
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1307             {
1308
1309             /* Compute parameters for interactions between i and j atoms */
1310             qq10             = _mm256_mul_ps(iq1,jq0);
1311
1312             /* REACTION-FIELD ELECTROSTATICS */
1313             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1314
1315             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1316
1317             fscal            = felec;
1318
1319             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1320
1321             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1322
1323             /* Calculate temporary vectorial force */
1324             tx               = _mm256_mul_ps(fscal,dx10);
1325             ty               = _mm256_mul_ps(fscal,dy10);
1326             tz               = _mm256_mul_ps(fscal,dz10);
1327
1328             /* Update vectorial force */
1329             fix1             = _mm256_add_ps(fix1,tx);
1330             fiy1             = _mm256_add_ps(fiy1,ty);
1331             fiz1             = _mm256_add_ps(fiz1,tz);
1332
1333             fjx0             = _mm256_add_ps(fjx0,tx);
1334             fjy0             = _mm256_add_ps(fjy0,ty);
1335             fjz0             = _mm256_add_ps(fjz0,tz);
1336
1337             }
1338
1339             /**************************
1340              * CALCULATE INTERACTIONS *
1341              **************************/
1342
1343             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1344             {
1345
1346             /* Compute parameters for interactions between i and j atoms */
1347             qq20             = _mm256_mul_ps(iq2,jq0);
1348
1349             /* REACTION-FIELD ELECTROSTATICS */
1350             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1351
1352             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1353
1354             fscal            = felec;
1355
1356             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1357
1358             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1359
1360             /* Calculate temporary vectorial force */
1361             tx               = _mm256_mul_ps(fscal,dx20);
1362             ty               = _mm256_mul_ps(fscal,dy20);
1363             tz               = _mm256_mul_ps(fscal,dz20);
1364
1365             /* Update vectorial force */
1366             fix2             = _mm256_add_ps(fix2,tx);
1367             fiy2             = _mm256_add_ps(fiy2,ty);
1368             fiz2             = _mm256_add_ps(fiz2,tz);
1369
1370             fjx0             = _mm256_add_ps(fjx0,tx);
1371             fjy0             = _mm256_add_ps(fjy0,ty);
1372             fjz0             = _mm256_add_ps(fjz0,tz);
1373
1374             }
1375
1376             /**************************
1377              * CALCULATE INTERACTIONS *
1378              **************************/
1379
1380             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1381             {
1382
1383             /* Compute parameters for interactions between i and j atoms */
1384             qq30             = _mm256_mul_ps(iq3,jq0);
1385
1386             /* REACTION-FIELD ELECTROSTATICS */
1387             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1388
1389             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1390
1391             fscal            = felec;
1392
1393             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1394
1395             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1396
1397             /* Calculate temporary vectorial force */
1398             tx               = _mm256_mul_ps(fscal,dx30);
1399             ty               = _mm256_mul_ps(fscal,dy30);
1400             tz               = _mm256_mul_ps(fscal,dz30);
1401
1402             /* Update vectorial force */
1403             fix3             = _mm256_add_ps(fix3,tx);
1404             fiy3             = _mm256_add_ps(fiy3,ty);
1405             fiz3             = _mm256_add_ps(fiz3,tz);
1406
1407             fjx0             = _mm256_add_ps(fjx0,tx);
1408             fjy0             = _mm256_add_ps(fjy0,ty);
1409             fjz0             = _mm256_add_ps(fjz0,tz);
1410
1411             }
1412
1413             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1414             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1415             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1416             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1417             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1418             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1419             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1420             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1421
1422             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1423
1424             /* Inner loop uses 123 flops */
1425         }
1426
1427         /* End of innermost loop */
1428
1429         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1430                                                  f+i_coord_offset,fshift+i_shift_offset);
1431
1432         /* Increment number of inner iterations */
1433         inneriter                  += j_index_end - j_index_start;
1434
1435         /* Outer loop uses 24 flops */
1436     }
1437
1438     /* Increment number of outer iterations */
1439     outeriter        += nri;
1440
1441     /* Update outer/inner flops */
1442
1443     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
1444 }