src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwLJ_GeomW4P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     real *           vdwioffsetptr3;
  77     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  79     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  81     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  83     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  84     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  91     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  92     __m128i          ewitab;
  93     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  94     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  95     real             *ewtab;
  96     __m256d          dummy_mask,cutoff_mask;
  97     __m128           tmpmask0,tmpmask1;
  98     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  99     __m256d          one     = _mm256_set1_pd(1.0);
 100     __m256d          two     = _mm256_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm256_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 119     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 120     beta2            = _mm256_mul_pd(beta,beta);
 121     beta3            = _mm256_mul_pd(beta,beta2);
 122
 123     ewtab            = fr->ic->tabq_coul_FDV0;
 124     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 125     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 130     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 131     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 132     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = jnrC = jnrD = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138     j_coord_offsetC = 0;
 139     j_coord_offsetD = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     for(iidx=0;iidx<4*DIM;iidx++)
 145     {
 146         scratch[iidx] = 0.0;
 147     }
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 166
 167         fix0             = _mm256_setzero_pd();
 168         fiy0             = _mm256_setzero_pd();
 169         fiz0             = _mm256_setzero_pd();
 170         fix1             = _mm256_setzero_pd();
 171         fiy1             = _mm256_setzero_pd();
 172         fiz1             = _mm256_setzero_pd();
 173         fix2             = _mm256_setzero_pd();
 174         fiy2             = _mm256_setzero_pd();
 175         fiz2             = _mm256_setzero_pd();
 176         fix3             = _mm256_setzero_pd();
 177         fiy3             = _mm256_setzero_pd();
 178         fiz3             = _mm256_setzero_pd();
 179
 180         /* Reset potential sums */
 181         velecsum         = _mm256_setzero_pd();
 182         vvdwsum          = _mm256_setzero_pd();
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 186         {
 187
 188             /* Get j neighbor index, and coordinate index */
 189             jnrA             = jjnr[jidx];
 190             jnrB             = jjnr[jidx+1];
 191             jnrC             = jjnr[jidx+2];
 192             jnrD             = jjnr[jidx+3];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195             j_coord_offsetC  = DIM*jnrC;
 196             j_coord_offsetD  = DIM*jnrD;
 197
 198             /* load j atom coordinates */
 199             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 200                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 201                                                  &jx0,&jy0,&jz0);
 202
 203             /* Calculate displacement vector */
 204             dx00             = _mm256_sub_pd(ix0,jx0);
 205             dy00             = _mm256_sub_pd(iy0,jy0);
 206             dz00             = _mm256_sub_pd(iz0,jz0);
 207             dx10             = _mm256_sub_pd(ix1,jx0);
 208             dy10             = _mm256_sub_pd(iy1,jy0);
 209             dz10             = _mm256_sub_pd(iz1,jz0);
 210             dx20             = _mm256_sub_pd(ix2,jx0);
 211             dy20             = _mm256_sub_pd(iy2,jy0);
 212             dz20             = _mm256_sub_pd(iz2,jz0);
 213             dx30             = _mm256_sub_pd(ix3,jx0);
 214             dy30             = _mm256_sub_pd(iy3,jy0);
 215             dz30             = _mm256_sub_pd(iz3,jz0);
 216
 217             /* Calculate squared distance and things based on it */
 218             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 219             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 220             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 221             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 222
 223             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 224             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 225             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 226
 227             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 228             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 229             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 230             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 231
 232             /* Load parameters for j particles */
 233             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 234                                                                  charge+jnrC+0,charge+jnrD+0);
 235             vdwjidx0A        = 2*vdwtype[jnrA+0];
 236             vdwjidx0B        = 2*vdwtype[jnrB+0];
 237             vdwjidx0C        = 2*vdwtype[jnrC+0];
 238             vdwjidx0D        = 2*vdwtype[jnrD+0];
 239
 240             fjx0             = _mm256_setzero_pd();
 241             fjy0             = _mm256_setzero_pd();
 242             fjz0             = _mm256_setzero_pd();
 243
 244             /**************************
 245              * CALCULATE INTERACTIONS *
 246              **************************/
 247
 248             /* Compute parameters for interactions between i and j atoms */
 249             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 250                                             vdwioffsetptr0+vdwjidx0B,
 251                                             vdwioffsetptr0+vdwjidx0C,
 252                                             vdwioffsetptr0+vdwjidx0D,
 253                                             &c6_00,&c12_00);
 254
 255             /* LENNARD-JONES DISPERSION/REPULSION */
 256
 257             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 258             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 259             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 260             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 261             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 262
 263             /* Update potential sum for this i atom from the interaction with this j atom. */
 264             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 265
 266             fscal            = fvdw;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm256_mul_pd(fscal,dx00);
 270             ty               = _mm256_mul_pd(fscal,dy00);
 271             tz               = _mm256_mul_pd(fscal,dz00);
 272
 273             /* Update vectorial force */
 274             fix0             = _mm256_add_pd(fix0,tx);
 275             fiy0             = _mm256_add_pd(fiy0,ty);
 276             fiz0             = _mm256_add_pd(fiz0,tz);
 277
 278             fjx0             = _mm256_add_pd(fjx0,tx);
 279             fjy0             = _mm256_add_pd(fjy0,ty);
 280             fjz0             = _mm256_add_pd(fjz0,tz);
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             r10              = _mm256_mul_pd(rsq10,rinv10);
 287
 288             /* Compute parameters for interactions between i and j atoms */
 289             qq10             = _mm256_mul_pd(iq1,jq0);
 290
 291             /* EWALD ELECTROSTATICS */
 292
 293             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 294             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 295             ewitab           = _mm256_cvttpd_epi32(ewrt);
 296             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 297             ewitab           = _mm_slli_epi32(ewitab,2);
 298             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 299             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 300             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 301             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 302             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 303             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 304             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 305             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
 306             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             velecsum         = _mm256_add_pd(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm256_mul_pd(fscal,dx10);
 315             ty               = _mm256_mul_pd(fscal,dy10);
 316             tz               = _mm256_mul_pd(fscal,dz10);
 317
 318             /* Update vectorial force */
 319             fix1             = _mm256_add_pd(fix1,tx);
 320             fiy1             = _mm256_add_pd(fiy1,ty);
 321             fiz1             = _mm256_add_pd(fiz1,tz);
 322
 323             fjx0             = _mm256_add_pd(fjx0,tx);
 324             fjy0             = _mm256_add_pd(fjy0,ty);
 325             fjz0             = _mm256_add_pd(fjz0,tz);
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r20              = _mm256_mul_pd(rsq20,rinv20);
 332
 333             /* Compute parameters for interactions between i and j atoms */
 334             qq20             = _mm256_mul_pd(iq2,jq0);
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 340             ewitab           = _mm256_cvttpd_epi32(ewrt);
 341             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 342             ewitab           = _mm_slli_epi32(ewitab,2);
 343             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 344             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 345             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 346             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 347             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 348             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 349             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 350             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
 351             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _mm256_add_pd(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm256_mul_pd(fscal,dx20);
 360             ty               = _mm256_mul_pd(fscal,dy20);
 361             tz               = _mm256_mul_pd(fscal,dz20);
 362
 363             /* Update vectorial force */
 364             fix2             = _mm256_add_pd(fix2,tx);
 365             fiy2             = _mm256_add_pd(fiy2,ty);
 366             fiz2             = _mm256_add_pd(fiz2,tz);
 367
 368             fjx0             = _mm256_add_pd(fjx0,tx);
 369             fjy0             = _mm256_add_pd(fjy0,ty);
 370             fjz0             = _mm256_add_pd(fjz0,tz);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r30              = _mm256_mul_pd(rsq30,rinv30);
 377
 378             /* Compute parameters for interactions between i and j atoms */
 379             qq30             = _mm256_mul_pd(iq3,jq0);
 380
 381             /* EWALD ELECTROSTATICS */
 382
 383             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 384             ewrt             = _mm256_mul_pd(r30,ewtabscale);
 385             ewitab           = _mm256_cvttpd_epi32(ewrt);
 386             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 387             ewitab           = _mm_slli_epi32(ewitab,2);
 388             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 389             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 390             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 391             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 392             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 393             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 394             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 395             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
 396             felec            = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velecsum         = _mm256_add_pd(velecsum,velec);
 400
 401             fscal            = felec;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = _mm256_mul_pd(fscal,dx30);
 405             ty               = _mm256_mul_pd(fscal,dy30);
 406             tz               = _mm256_mul_pd(fscal,dz30);
 407
 408             /* Update vectorial force */
 409             fix3             = _mm256_add_pd(fix3,tx);
 410             fiy3             = _mm256_add_pd(fiy3,ty);
 411             fiz3             = _mm256_add_pd(fiz3,tz);
 412
 413             fjx0             = _mm256_add_pd(fjx0,tx);
 414             fjy0             = _mm256_add_pd(fjy0,ty);
 415             fjz0             = _mm256_add_pd(fjz0,tz);
 416
 417             fjptrA             = f+j_coord_offsetA;
 418             fjptrB             = f+j_coord_offsetB;
 419             fjptrC             = f+j_coord_offsetC;
 420             fjptrD             = f+j_coord_offsetD;
 421
 422             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 423
 424             /* Inner loop uses 158 flops */
 425         }
 426
 427         if(jidx<j_index_end)
 428         {
 429
 430             /* Get j neighbor index, and coordinate index */
 431             jnrlistA         = jjnr[jidx];
 432             jnrlistB         = jjnr[jidx+1];
 433             jnrlistC         = jjnr[jidx+2];
 434             jnrlistD         = jjnr[jidx+3];
 435             /* Sign of each element will be negative for non-real atoms.
 436              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 437              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 438              */
 439             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 440
 441             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 442             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 443             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 444
 445             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 446             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 447             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 448             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 449             j_coord_offsetA  = DIM*jnrA;
 450             j_coord_offsetB  = DIM*jnrB;
 451             j_coord_offsetC  = DIM*jnrC;
 452             j_coord_offsetD  = DIM*jnrD;
 453
 454             /* load j atom coordinates */
 455             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 456                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 457                                                  &jx0,&jy0,&jz0);
 458
 459             /* Calculate displacement vector */
 460             dx00             = _mm256_sub_pd(ix0,jx0);
 461             dy00             = _mm256_sub_pd(iy0,jy0);
 462             dz00             = _mm256_sub_pd(iz0,jz0);
 463             dx10             = _mm256_sub_pd(ix1,jx0);
 464             dy10             = _mm256_sub_pd(iy1,jy0);
 465             dz10             = _mm256_sub_pd(iz1,jz0);
 466             dx20             = _mm256_sub_pd(ix2,jx0);
 467             dy20             = _mm256_sub_pd(iy2,jy0);
 468             dz20             = _mm256_sub_pd(iz2,jz0);
 469             dx30             = _mm256_sub_pd(ix3,jx0);
 470             dy30             = _mm256_sub_pd(iy3,jy0);
 471             dz30             = _mm256_sub_pd(iz3,jz0);
 472
 473             /* Calculate squared distance and things based on it */
 474             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 475             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 476             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 477             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 478
 479             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 480             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 481             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 482
 483             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 484             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 485             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 486             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 487
 488             /* Load parameters for j particles */
 489             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 490                                                                  charge+jnrC+0,charge+jnrD+0);
 491             vdwjidx0A        = 2*vdwtype[jnrA+0];
 492             vdwjidx0B        = 2*vdwtype[jnrB+0];
 493             vdwjidx0C        = 2*vdwtype[jnrC+0];
 494             vdwjidx0D        = 2*vdwtype[jnrD+0];
 495
 496             fjx0             = _mm256_setzero_pd();
 497             fjy0             = _mm256_setzero_pd();
 498             fjz0             = _mm256_setzero_pd();
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* Compute parameters for interactions between i and j atoms */
 505             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 506                                             vdwioffsetptr0+vdwjidx0B,
 507                                             vdwioffsetptr0+vdwjidx0C,
 508                                             vdwioffsetptr0+vdwjidx0D,
 509                                             &c6_00,&c12_00);
 510
 511             /* LENNARD-JONES DISPERSION/REPULSION */
 512
 513             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 514             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 515             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 516             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 517             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 518
 519             /* Update potential sum for this i atom from the interaction with this j atom. */
 520             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 521             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 522
 523             fscal            = fvdw;
 524
 525             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm256_mul_pd(fscal,dx00);
 529             ty               = _mm256_mul_pd(fscal,dy00);
 530             tz               = _mm256_mul_pd(fscal,dz00);
 531
 532             /* Update vectorial force */
 533             fix0             = _mm256_add_pd(fix0,tx);
 534             fiy0             = _mm256_add_pd(fiy0,ty);
 535             fiz0             = _mm256_add_pd(fiz0,tz);
 536
 537             fjx0             = _mm256_add_pd(fjx0,tx);
 538             fjy0             = _mm256_add_pd(fjy0,ty);
 539             fjz0             = _mm256_add_pd(fjz0,tz);
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             r10              = _mm256_mul_pd(rsq10,rinv10);
 546             r10              = _mm256_andnot_pd(dummy_mask,r10);
 547
 548             /* Compute parameters for interactions between i and j atoms */
 549             qq10             = _mm256_mul_pd(iq1,jq0);
 550
 551             /* EWALD ELECTROSTATICS */
 552
 553             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 554             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 555             ewitab           = _mm256_cvttpd_epi32(ewrt);
 556             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 557             ewitab           = _mm_slli_epi32(ewitab,2);
 558             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 559             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 560             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 561             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 562             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 563             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 564             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 565             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
 566             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 567
 568             /* Update potential sum for this i atom from the interaction with this j atom. */
 569             velec            = _mm256_andnot_pd(dummy_mask,velec);
 570             velecsum         = _mm256_add_pd(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = _mm256_mul_pd(fscal,dx10);
 578             ty               = _mm256_mul_pd(fscal,dy10);
 579             tz               = _mm256_mul_pd(fscal,dz10);
 580
 581             /* Update vectorial force */
 582             fix1             = _mm256_add_pd(fix1,tx);
 583             fiy1             = _mm256_add_pd(fiy1,ty);
 584             fiz1             = _mm256_add_pd(fiz1,tz);
 585
 586             fjx0             = _mm256_add_pd(fjx0,tx);
 587             fjy0             = _mm256_add_pd(fjy0,ty);
 588             fjz0             = _mm256_add_pd(fjz0,tz);
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             r20              = _mm256_mul_pd(rsq20,rinv20);
 595             r20              = _mm256_andnot_pd(dummy_mask,r20);
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq20             = _mm256_mul_pd(iq2,jq0);
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 603             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 604             ewitab           = _mm256_cvttpd_epi32(ewrt);
 605             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 606             ewitab           = _mm_slli_epi32(ewitab,2);
 607             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 608             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 609             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 610             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 611             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 612             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 613             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 614             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
 615             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 616
 617             /* Update potential sum for this i atom from the interaction with this j atom. */
 618             velec            = _mm256_andnot_pd(dummy_mask,velec);
 619             velecsum         = _mm256_add_pd(velecsum,velec);
 620
 621             fscal            = felec;
 622
 623             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = _mm256_mul_pd(fscal,dx20);
 627             ty               = _mm256_mul_pd(fscal,dy20);
 628             tz               = _mm256_mul_pd(fscal,dz20);
 629
 630             /* Update vectorial force */
 631             fix2             = _mm256_add_pd(fix2,tx);
 632             fiy2             = _mm256_add_pd(fiy2,ty);
 633             fiz2             = _mm256_add_pd(fiz2,tz);
 634
 635             fjx0             = _mm256_add_pd(fjx0,tx);
 636             fjy0             = _mm256_add_pd(fjy0,ty);
 637             fjz0             = _mm256_add_pd(fjz0,tz);
 638
 639             /**************************
 640              * CALCULATE INTERACTIONS *
 641              **************************/
 642
 643             r30              = _mm256_mul_pd(rsq30,rinv30);
 644             r30              = _mm256_andnot_pd(dummy_mask,r30);
 645
 646             /* Compute parameters for interactions between i and j atoms */
 647             qq30             = _mm256_mul_pd(iq3,jq0);
 648
 649             /* EWALD ELECTROSTATICS */
 650
 651             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 652             ewrt             = _mm256_mul_pd(r30,ewtabscale);
 653             ewitab           = _mm256_cvttpd_epi32(ewrt);
 654             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 655             ewitab           = _mm_slli_epi32(ewitab,2);
 656             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 657             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 658             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 659             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 660             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 661             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 662             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 663             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
 664             felec            = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
 665
 666             /* Update potential sum for this i atom from the interaction with this j atom. */
 667             velec            = _mm256_andnot_pd(dummy_mask,velec);
 668             velecsum         = _mm256_add_pd(velecsum,velec);
 669
 670             fscal            = felec;
 671
 672             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 673
 674             /* Calculate temporary vectorial force */
 675             tx               = _mm256_mul_pd(fscal,dx30);
 676             ty               = _mm256_mul_pd(fscal,dy30);
 677             tz               = _mm256_mul_pd(fscal,dz30);
 678
 679             /* Update vectorial force */
 680             fix3             = _mm256_add_pd(fix3,tx);
 681             fiy3             = _mm256_add_pd(fiy3,ty);
 682             fiz3             = _mm256_add_pd(fiz3,tz);
 683
 684             fjx0             = _mm256_add_pd(fjx0,tx);
 685             fjy0             = _mm256_add_pd(fjy0,ty);
 686             fjz0             = _mm256_add_pd(fjz0,tz);
 687
 688             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 689             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 690             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 691             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 692
 693             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 694
 695             /* Inner loop uses 161 flops */
 696         }
 697
 698         /* End of innermost loop */
 699
 700         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 701                                                  f+i_coord_offset,fshift+i_shift_offset);
 702
 703         ggid                        = gid[iidx];
 704         /* Update potential energies */
 705         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 706         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 707
 708         /* Increment number of inner iterations */
 709         inneriter                  += j_index_end - j_index_start;
 710
 711         /* Outer loop uses 26 flops */
 712     }
 713
 714     /* Increment number of outer iterations */
 715     outeriter        += nri;
 716
 717     /* Update outer/inner flops */
 718
 719     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*161);
 720 }
 721 /*
 722  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_double
 723  * Electrostatics interaction: Ewald
 724  * VdW interaction:            LennardJones
 725  * Geometry:                   Water4-Particle
 726  * Calculate force/pot:        Force
 727  */
 728 void
 729 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_double
 730                     (t_nblist * gmx_restrict                nlist,
 731                      rvec * gmx_restrict                    xx,
 732                      rvec * gmx_restrict                    ff,
 733                      t_forcerec * gmx_restrict              fr,
 734                      t_mdatoms * gmx_restrict               mdatoms,
 735                      nb_kernel_data_t * gmx_restrict        kernel_data,
 736                      t_nrnb * gmx_restrict                  nrnb)
 737 {
 738     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 739      * just 0 for non-waters.
 740      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 741      * jnr indices corresponding to data put in the four positions in the SIMD register.
 742      */
 743     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 744     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 745     int              jnrA,jnrB,jnrC,jnrD;
 746     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 747     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 748     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 749     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 750     real             rcutoff_scalar;
 751     real             *shiftvec,*fshift,*x,*f;
 752     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 753     real             scratch[4*DIM];
 754     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 755     real *           vdwioffsetptr0;
 756     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 757     real *           vdwioffsetptr1;
 758     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 759     real *           vdwioffsetptr2;
 760     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 761     real *           vdwioffsetptr3;
 762     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 763     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 764     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 765     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 766     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 767     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 768     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 769     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 770     real             *charge;
 771     int              nvdwtype;
 772     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 773     int              *vdwtype;
 774     real             *vdwparam;
 775     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 776     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 777     __m128i          ewitab;
 778     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 779     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 780     real             *ewtab;
 781     __m256d          dummy_mask,cutoff_mask;
 782     __m128           tmpmask0,tmpmask1;
 783     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 784     __m256d          one     = _mm256_set1_pd(1.0);
 785     __m256d          two     = _mm256_set1_pd(2.0);
 786     x                = xx[0];
 787     f                = ff[0];
 788
 789     nri              = nlist->nri;
 790     iinr             = nlist->iinr;
 791     jindex           = nlist->jindex;
 792     jjnr             = nlist->jjnr;
 793     shiftidx         = nlist->shift;
 794     gid              = nlist->gid;
 795     shiftvec         = fr->shift_vec[0];
 796     fshift           = fr->fshift[0];
 797     facel            = _mm256_set1_pd(fr->epsfac);
 798     charge           = mdatoms->chargeA;
 799     nvdwtype         = fr->ntype;
 800     vdwparam         = fr->nbfp;
 801     vdwtype          = mdatoms->typeA;
 802
 803     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 804     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 805     beta2            = _mm256_mul_pd(beta,beta);
 806     beta3            = _mm256_mul_pd(beta,beta2);
 807
 808     ewtab            = fr->ic->tabq_coul_F;
 809     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 810     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 811
 812     /* Setup water-specific parameters */
 813     inr              = nlist->iinr[0];
 814     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 815     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 816     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 817     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 818
 819     /* Avoid stupid compiler warnings */
 820     jnrA = jnrB = jnrC = jnrD = 0;
 821     j_coord_offsetA = 0;
 822     j_coord_offsetB = 0;
 823     j_coord_offsetC = 0;
 824     j_coord_offsetD = 0;
 825
 826     outeriter        = 0;
 827     inneriter        = 0;
 828
 829     for(iidx=0;iidx<4*DIM;iidx++)
 830     {
 831         scratch[iidx] = 0.0;
 832     }
 833
 834     /* Start outer loop over neighborlists */
 835     for(iidx=0; iidx<nri; iidx++)
 836     {
 837         /* Load shift vector for this list */
 838         i_shift_offset   = DIM*shiftidx[iidx];
 839
 840         /* Load limits for loop over neighbors */
 841         j_index_start    = jindex[iidx];
 842         j_index_end      = jindex[iidx+1];
 843
 844         /* Get outer coordinate index */
 845         inr              = iinr[iidx];
 846         i_coord_offset   = DIM*inr;
 847
 848         /* Load i particle coords and add shift vector */
 849         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 850                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 851
 852         fix0             = _mm256_setzero_pd();
 853         fiy0             = _mm256_setzero_pd();
 854         fiz0             = _mm256_setzero_pd();
 855         fix1             = _mm256_setzero_pd();
 856         fiy1             = _mm256_setzero_pd();
 857         fiz1             = _mm256_setzero_pd();
 858         fix2             = _mm256_setzero_pd();
 859         fiy2             = _mm256_setzero_pd();
 860         fiz2             = _mm256_setzero_pd();
 861         fix3             = _mm256_setzero_pd();
 862         fiy3             = _mm256_setzero_pd();
 863         fiz3             = _mm256_setzero_pd();
 864
 865         /* Start inner kernel loop */
 866         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 867         {
 868
 869             /* Get j neighbor index, and coordinate index */
 870             jnrA             = jjnr[jidx];
 871             jnrB             = jjnr[jidx+1];
 872             jnrC             = jjnr[jidx+2];
 873             jnrD             = jjnr[jidx+3];
 874             j_coord_offsetA  = DIM*jnrA;
 875             j_coord_offsetB  = DIM*jnrB;
 876             j_coord_offsetC  = DIM*jnrC;
 877             j_coord_offsetD  = DIM*jnrD;
 878
 879             /* load j atom coordinates */
 880             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 881                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 882                                                  &jx0,&jy0,&jz0);
 883
 884             /* Calculate displacement vector */
 885             dx00             = _mm256_sub_pd(ix0,jx0);
 886             dy00             = _mm256_sub_pd(iy0,jy0);
 887             dz00             = _mm256_sub_pd(iz0,jz0);
 888             dx10             = _mm256_sub_pd(ix1,jx0);
 889             dy10             = _mm256_sub_pd(iy1,jy0);
 890             dz10             = _mm256_sub_pd(iz1,jz0);
 891             dx20             = _mm256_sub_pd(ix2,jx0);
 892             dy20             = _mm256_sub_pd(iy2,jy0);
 893             dz20             = _mm256_sub_pd(iz2,jz0);
 894             dx30             = _mm256_sub_pd(ix3,jx0);
 895             dy30             = _mm256_sub_pd(iy3,jy0);
 896             dz30             = _mm256_sub_pd(iz3,jz0);
 897
 898             /* Calculate squared distance and things based on it */
 899             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 900             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 901             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 902             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 903
 904             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 905             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 906             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 907
 908             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 909             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 910             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 911             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 912
 913             /* Load parameters for j particles */
 914             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 915                                                                  charge+jnrC+0,charge+jnrD+0);
 916             vdwjidx0A        = 2*vdwtype[jnrA+0];
 917             vdwjidx0B        = 2*vdwtype[jnrB+0];
 918             vdwjidx0C        = 2*vdwtype[jnrC+0];
 919             vdwjidx0D        = 2*vdwtype[jnrD+0];
 920
 921             fjx0             = _mm256_setzero_pd();
 922             fjy0             = _mm256_setzero_pd();
 923             fjz0             = _mm256_setzero_pd();
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             /* Compute parameters for interactions between i and j atoms */
 930             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 931                                             vdwioffsetptr0+vdwjidx0B,
 932                                             vdwioffsetptr0+vdwjidx0C,
 933                                             vdwioffsetptr0+vdwjidx0D,
 934                                             &c6_00,&c12_00);
 935
 936             /* LENNARD-JONES DISPERSION/REPULSION */
 937
 938             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 939             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 940
 941             fscal            = fvdw;
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = _mm256_mul_pd(fscal,dx00);
 945             ty               = _mm256_mul_pd(fscal,dy00);
 946             tz               = _mm256_mul_pd(fscal,dz00);
 947
 948             /* Update vectorial force */
 949             fix0             = _mm256_add_pd(fix0,tx);
 950             fiy0             = _mm256_add_pd(fiy0,ty);
 951             fiz0             = _mm256_add_pd(fiz0,tz);
 952
 953             fjx0             = _mm256_add_pd(fjx0,tx);
 954             fjy0             = _mm256_add_pd(fjy0,ty);
 955             fjz0             = _mm256_add_pd(fjz0,tz);
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r10              = _mm256_mul_pd(rsq10,rinv10);
 962
 963             /* Compute parameters for interactions between i and j atoms */
 964             qq10             = _mm256_mul_pd(iq1,jq0);
 965
 966             /* EWALD ELECTROSTATICS */
 967
 968             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 969             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 970             ewitab           = _mm256_cvttpd_epi32(ewrt);
 971             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 972             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 973                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 974                                             &ewtabF,&ewtabFn);
 975             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 976             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 977
 978             fscal            = felec;
 979
 980             /* Calculate temporary vectorial force */
 981             tx               = _mm256_mul_pd(fscal,dx10);
 982             ty               = _mm256_mul_pd(fscal,dy10);
 983             tz               = _mm256_mul_pd(fscal,dz10);
 984
 985             /* Update vectorial force */
 986             fix1             = _mm256_add_pd(fix1,tx);
 987             fiy1             = _mm256_add_pd(fiy1,ty);
 988             fiz1             = _mm256_add_pd(fiz1,tz);
 989
 990             fjx0             = _mm256_add_pd(fjx0,tx);
 991             fjy0             = _mm256_add_pd(fjy0,ty);
 992             fjz0             = _mm256_add_pd(fjz0,tz);
 993
 994             /**************************
 995              * CALCULATE INTERACTIONS *
 996              **************************/
 997
 998             r20              = _mm256_mul_pd(rsq20,rinv20);
 999
1000             /* Compute parameters for interactions between i and j atoms */
1001             qq20             = _mm256_mul_pd(iq2,jq0);
1002
1003             /* EWALD ELECTROSTATICS */
1004
1005             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1007             ewitab           = _mm256_cvttpd_epi32(ewrt);
1008             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1009             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1010                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1011                                             &ewtabF,&ewtabFn);
1012             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1013             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = _mm256_mul_pd(fscal,dx20);
1019             ty               = _mm256_mul_pd(fscal,dy20);
1020             tz               = _mm256_mul_pd(fscal,dz20);
1021
1022             /* Update vectorial force */
1023             fix2             = _mm256_add_pd(fix2,tx);
1024             fiy2             = _mm256_add_pd(fiy2,ty);
1025             fiz2             = _mm256_add_pd(fiz2,tz);
1026
1027             fjx0             = _mm256_add_pd(fjx0,tx);
1028             fjy0             = _mm256_add_pd(fjy0,ty);
1029             fjz0             = _mm256_add_pd(fjz0,tz);
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             r30              = _mm256_mul_pd(rsq30,rinv30);
1036
1037             /* Compute parameters for interactions between i and j atoms */
1038             qq30             = _mm256_mul_pd(iq3,jq0);
1039
1040             /* EWALD ELECTROSTATICS */
1041
1042             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1043             ewrt             = _mm256_mul_pd(r30,ewtabscale);
1044             ewitab           = _mm256_cvttpd_epi32(ewrt);
1045             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1046             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1047                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1048                                             &ewtabF,&ewtabFn);
1049             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1050             felec            = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1051
1052             fscal            = felec;
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = _mm256_mul_pd(fscal,dx30);
1056             ty               = _mm256_mul_pd(fscal,dy30);
1057             tz               = _mm256_mul_pd(fscal,dz30);
1058
1059             /* Update vectorial force */
1060             fix3             = _mm256_add_pd(fix3,tx);
1061             fiy3             = _mm256_add_pd(fiy3,ty);
1062             fiz3             = _mm256_add_pd(fiz3,tz);
1063
1064             fjx0             = _mm256_add_pd(fjx0,tx);
1065             fjy0             = _mm256_add_pd(fjy0,ty);
1066             fjz0             = _mm256_add_pd(fjz0,tz);
1067
1068             fjptrA             = f+j_coord_offsetA;
1069             fjptrB             = f+j_coord_offsetB;
1070             fjptrC             = f+j_coord_offsetC;
1071             fjptrD             = f+j_coord_offsetD;
1072
1073             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1074
1075             /* Inner loop uses 138 flops */
1076         }
1077
1078         if(jidx<j_index_end)
1079         {
1080
1081             /* Get j neighbor index, and coordinate index */
1082             jnrlistA         = jjnr[jidx];
1083             jnrlistB         = jjnr[jidx+1];
1084             jnrlistC         = jjnr[jidx+2];
1085             jnrlistD         = jjnr[jidx+3];
1086             /* Sign of each element will be negative for non-real atoms.
1087              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1088              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1089              */
1090             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1091
1092             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1093             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1094             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1095
1096             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1097             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1098             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1099             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1100             j_coord_offsetA  = DIM*jnrA;
1101             j_coord_offsetB  = DIM*jnrB;
1102             j_coord_offsetC  = DIM*jnrC;
1103             j_coord_offsetD  = DIM*jnrD;
1104
1105             /* load j atom coordinates */
1106             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1107                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1108                                                  &jx0,&jy0,&jz0);
1109
1110             /* Calculate displacement vector */
1111             dx00             = _mm256_sub_pd(ix0,jx0);
1112             dy00             = _mm256_sub_pd(iy0,jy0);
1113             dz00             = _mm256_sub_pd(iz0,jz0);
1114             dx10             = _mm256_sub_pd(ix1,jx0);
1115             dy10             = _mm256_sub_pd(iy1,jy0);
1116             dz10             = _mm256_sub_pd(iz1,jz0);
1117             dx20             = _mm256_sub_pd(ix2,jx0);
1118             dy20             = _mm256_sub_pd(iy2,jy0);
1119             dz20             = _mm256_sub_pd(iz2,jz0);
1120             dx30             = _mm256_sub_pd(ix3,jx0);
1121             dy30             = _mm256_sub_pd(iy3,jy0);
1122             dz30             = _mm256_sub_pd(iz3,jz0);
1123
1124             /* Calculate squared distance and things based on it */
1125             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1126             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1127             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1128             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1129
1130             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1131             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1132             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
1133
1134             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1135             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1136             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1137             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
1138
1139             /* Load parameters for j particles */
1140             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1141                                                                  charge+jnrC+0,charge+jnrD+0);
1142             vdwjidx0A        = 2*vdwtype[jnrA+0];
1143             vdwjidx0B        = 2*vdwtype[jnrB+0];
1144             vdwjidx0C        = 2*vdwtype[jnrC+0];
1145             vdwjidx0D        = 2*vdwtype[jnrD+0];
1146
1147             fjx0             = _mm256_setzero_pd();
1148             fjy0             = _mm256_setzero_pd();
1149             fjz0             = _mm256_setzero_pd();
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             /* Compute parameters for interactions between i and j atoms */
1156             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1157                                             vdwioffsetptr0+vdwjidx0B,
1158                                             vdwioffsetptr0+vdwjidx0C,
1159                                             vdwioffsetptr0+vdwjidx0D,
1160                                             &c6_00,&c12_00);
1161
1162             /* LENNARD-JONES DISPERSION/REPULSION */
1163
1164             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1165             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1166
1167             fscal            = fvdw;
1168
1169             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm256_mul_pd(fscal,dx00);
1173             ty               = _mm256_mul_pd(fscal,dy00);
1174             tz               = _mm256_mul_pd(fscal,dz00);
1175
1176             /* Update vectorial force */
1177             fix0             = _mm256_add_pd(fix0,tx);
1178             fiy0             = _mm256_add_pd(fiy0,ty);
1179             fiz0             = _mm256_add_pd(fiz0,tz);
1180
1181             fjx0             = _mm256_add_pd(fjx0,tx);
1182             fjy0             = _mm256_add_pd(fjy0,ty);
1183             fjz0             = _mm256_add_pd(fjz0,tz);
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             r10              = _mm256_mul_pd(rsq10,rinv10);
1190             r10              = _mm256_andnot_pd(dummy_mask,r10);
1191
1192             /* Compute parameters for interactions between i and j atoms */
1193             qq10             = _mm256_mul_pd(iq1,jq0);
1194
1195             /* EWALD ELECTROSTATICS */
1196
1197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1199             ewitab           = _mm256_cvttpd_epi32(ewrt);
1200             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1201             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1202                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1203                                             &ewtabF,&ewtabFn);
1204             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1205             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1206
1207             fscal            = felec;
1208
1209             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1210
1211             /* Calculate temporary vectorial force */
1212             tx               = _mm256_mul_pd(fscal,dx10);
1213             ty               = _mm256_mul_pd(fscal,dy10);
1214             tz               = _mm256_mul_pd(fscal,dz10);
1215
1216             /* Update vectorial force */
1217             fix1             = _mm256_add_pd(fix1,tx);
1218             fiy1             = _mm256_add_pd(fiy1,ty);
1219             fiz1             = _mm256_add_pd(fiz1,tz);
1220
1221             fjx0             = _mm256_add_pd(fjx0,tx);
1222             fjy0             = _mm256_add_pd(fjy0,ty);
1223             fjz0             = _mm256_add_pd(fjz0,tz);
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             r20              = _mm256_mul_pd(rsq20,rinv20);
1230             r20              = _mm256_andnot_pd(dummy_mask,r20);
1231
1232             /* Compute parameters for interactions between i and j atoms */
1233             qq20             = _mm256_mul_pd(iq2,jq0);
1234
1235             /* EWALD ELECTROSTATICS */
1236
1237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1238             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1239             ewitab           = _mm256_cvttpd_epi32(ewrt);
1240             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1241             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1242                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1243                                             &ewtabF,&ewtabFn);
1244             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1245             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1246
1247             fscal            = felec;
1248
1249             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1250
1251             /* Calculate temporary vectorial force */
1252             tx               = _mm256_mul_pd(fscal,dx20);
1253             ty               = _mm256_mul_pd(fscal,dy20);
1254             tz               = _mm256_mul_pd(fscal,dz20);
1255
1256             /* Update vectorial force */
1257             fix2             = _mm256_add_pd(fix2,tx);
1258             fiy2             = _mm256_add_pd(fiy2,ty);
1259             fiz2             = _mm256_add_pd(fiz2,tz);
1260
1261             fjx0             = _mm256_add_pd(fjx0,tx);
1262             fjy0             = _mm256_add_pd(fjy0,ty);
1263             fjz0             = _mm256_add_pd(fjz0,tz);
1264
1265             /**************************
1266              * CALCULATE INTERACTIONS *
1267              **************************/
1268
1269             r30              = _mm256_mul_pd(rsq30,rinv30);
1270             r30              = _mm256_andnot_pd(dummy_mask,r30);
1271
1272             /* Compute parameters for interactions between i and j atoms */
1273             qq30             = _mm256_mul_pd(iq3,jq0);
1274
1275             /* EWALD ELECTROSTATICS */
1276
1277             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1278             ewrt             = _mm256_mul_pd(r30,ewtabscale);
1279             ewitab           = _mm256_cvttpd_epi32(ewrt);
1280             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1281             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1282                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1283                                             &ewtabF,&ewtabFn);
1284             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1285             felec            = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1286
1287             fscal            = felec;
1288
1289             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = _mm256_mul_pd(fscal,dx30);
1293             ty               = _mm256_mul_pd(fscal,dy30);
1294             tz               = _mm256_mul_pd(fscal,dz30);
1295
1296             /* Update vectorial force */
1297             fix3             = _mm256_add_pd(fix3,tx);
1298             fiy3             = _mm256_add_pd(fiy3,ty);
1299             fiz3             = _mm256_add_pd(fiz3,tz);
1300
1301             fjx0             = _mm256_add_pd(fjx0,tx);
1302             fjy0             = _mm256_add_pd(fjy0,ty);
1303             fjz0             = _mm256_add_pd(fjz0,tz);
1304
1305             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1306             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1307             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1308             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1309
1310             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1311
1312             /* Inner loop uses 141 flops */
1313         }
1314
1315         /* End of innermost loop */
1316
1317         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1318                                                  f+i_coord_offset,fshift+i_shift_offset);
1319
1320         /* Increment number of inner iterations */
1321         inneriter                  += j_index_end - j_index_start;
1322
1323         /* Outer loop uses 24 flops */
1324     }
1325
1326     /* Increment number of outer iterations */
1327     outeriter        += nri;
1328
1329     /* Update outer/inner flops */
1330
1331     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*141);
1332 }