src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double 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 "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_avx_256_double
  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 refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  97     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 104     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 105     __m128i          ewitab;
 106     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 107     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 108     real             *ewtab;
 109     __m256d          dummy_mask,cutoff_mask;
 110     __m128           tmpmask0,tmpmask1;
 111     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 112     __m256d          one     = _mm256_set1_pd(1.0);
 113     __m256d          two     = _mm256_set1_pd(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_pd(fr->epsfac);
 126     charge           = mdatoms->chargeA;
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 132     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 133     beta2            = _mm256_mul_pd(beta,beta);
 134     beta3            = _mm256_mul_pd(beta,beta2);
 135
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 138     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 143     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 144     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 145     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff_scalar   = fr->rcoulomb;
 149     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 150     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 151
 152     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 153     rvdw             = _mm256_set1_pd(fr->rvdw);
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = jnrC = jnrD = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159     j_coord_offsetC = 0;
 160     j_coord_offsetD = 0;
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     for(iidx=0;iidx<4*DIM;iidx++)
 166     {
 167         scratch[iidx] = 0.0;
 168     }
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 186                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 187
 188         fix0             = _mm256_setzero_pd();
 189         fiy0             = _mm256_setzero_pd();
 190         fiz0             = _mm256_setzero_pd();
 191         fix1             = _mm256_setzero_pd();
 192         fiy1             = _mm256_setzero_pd();
 193         fiz1             = _mm256_setzero_pd();
 194         fix2             = _mm256_setzero_pd();
 195         fiy2             = _mm256_setzero_pd();
 196         fiz2             = _mm256_setzero_pd();
 197
 198         /* Reset potential sums */
 199         velecsum         = _mm256_setzero_pd();
 200         vvdwsum          = _mm256_setzero_pd();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             jnrC             = jjnr[jidx+2];
 210             jnrD             = jjnr[jidx+3];
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213             j_coord_offsetC  = DIM*jnrC;
 214             j_coord_offsetD  = DIM*jnrD;
 215
 216             /* load j atom coordinates */
 217             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 218                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 219                                                  &jx0,&jy0,&jz0);
 220
 221             /* Calculate displacement vector */
 222             dx00             = _mm256_sub_pd(ix0,jx0);
 223             dy00             = _mm256_sub_pd(iy0,jy0);
 224             dz00             = _mm256_sub_pd(iz0,jz0);
 225             dx10             = _mm256_sub_pd(ix1,jx0);
 226             dy10             = _mm256_sub_pd(iy1,jy0);
 227             dz10             = _mm256_sub_pd(iz1,jz0);
 228             dx20             = _mm256_sub_pd(ix2,jx0);
 229             dy20             = _mm256_sub_pd(iy2,jy0);
 230             dz20             = _mm256_sub_pd(iz2,jz0);
 231
 232             /* Calculate squared distance and things based on it */
 233             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 234             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 235             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 236
 237             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 238             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 239             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 240
 241             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 242             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 243             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 244
 245             /* Load parameters for j particles */
 246             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 247                                                                  charge+jnrC+0,charge+jnrD+0);
 248             vdwjidx0A        = 2*vdwtype[jnrA+0];
 249             vdwjidx0B        = 2*vdwtype[jnrB+0];
 250             vdwjidx0C        = 2*vdwtype[jnrC+0];
 251             vdwjidx0D        = 2*vdwtype[jnrD+0];
 252
 253             fjx0             = _mm256_setzero_pd();
 254             fjy0             = _mm256_setzero_pd();
 255             fjz0             = _mm256_setzero_pd();
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 262             {
 263
 264             r00              = _mm256_mul_pd(rsq00,rinv00);
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             qq00             = _mm256_mul_pd(iq0,jq0);
 268             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 269                                             vdwioffsetptr0+vdwjidx0B,
 270                                             vdwioffsetptr0+vdwjidx0C,
 271                                             vdwioffsetptr0+vdwjidx0D,
 272                                             &c6_00,&c12_00);
 273
 274             /* EWALD ELECTROSTATICS */
 275
 276             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 277             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 278             ewitab           = _mm256_cvttpd_epi32(ewrt);
 279             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 280             ewitab           = _mm_slli_epi32(ewitab,2);
 281             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 282             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 283             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 284             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 285             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 286             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 287             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 288             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
 289             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 290
 291             /* LENNARD-JONES DISPERSION/REPULSION */
 292
 293             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 294             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 295             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 296             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 297                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 298             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 299
 300             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             velec            = _mm256_and_pd(velec,cutoff_mask);
 304             velecsum         = _mm256_add_pd(velecsum,velec);
 305             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 306             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 307
 308             fscal            = _mm256_add_pd(felec,fvdw);
 309
 310             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = _mm256_mul_pd(fscal,dx00);
 314             ty               = _mm256_mul_pd(fscal,dy00);
 315             tz               = _mm256_mul_pd(fscal,dz00);
 316
 317             /* Update vectorial force */
 318             fix0             = _mm256_add_pd(fix0,tx);
 319             fiy0             = _mm256_add_pd(fiy0,ty);
 320             fiz0             = _mm256_add_pd(fiz0,tz);
 321
 322             fjx0             = _mm256_add_pd(fjx0,tx);
 323             fjy0             = _mm256_add_pd(fjy0,ty);
 324             fjz0             = _mm256_add_pd(fjz0,tz);
 325
 326             }
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 333             {
 334
 335             r10              = _mm256_mul_pd(rsq10,rinv10);
 336
 337             /* Compute parameters for interactions between i and j atoms */
 338             qq10             = _mm256_mul_pd(iq1,jq0);
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 343             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 344             ewitab           = _mm256_cvttpd_epi32(ewrt);
 345             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 346             ewitab           = _mm_slli_epi32(ewitab,2);
 347             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 348             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 349             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 350             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 351             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 352             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 353             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 354             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
 355             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 356
 357             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm256_and_pd(velec,cutoff_mask);
 361             velecsum         = _mm256_add_pd(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm256_mul_pd(fscal,dx10);
 369             ty               = _mm256_mul_pd(fscal,dy10);
 370             tz               = _mm256_mul_pd(fscal,dz10);
 371
 372             /* Update vectorial force */
 373             fix1             = _mm256_add_pd(fix1,tx);
 374             fiy1             = _mm256_add_pd(fiy1,ty);
 375             fiz1             = _mm256_add_pd(fiz1,tz);
 376
 377             fjx0             = _mm256_add_pd(fjx0,tx);
 378             fjy0             = _mm256_add_pd(fjy0,ty);
 379             fjz0             = _mm256_add_pd(fjz0,tz);
 380
 381             }
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 388             {
 389
 390             r20              = _mm256_mul_pd(rsq20,rinv20);
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             qq20             = _mm256_mul_pd(iq2,jq0);
 394
 395             /* EWALD ELECTROSTATICS */
 396
 397             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 398             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 399             ewitab           = _mm256_cvttpd_epi32(ewrt);
 400             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 401             ewitab           = _mm_slli_epi32(ewitab,2);
 402             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 403             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 404             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 405             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 406             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 407             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 408             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 409             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
 410             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 411
 412             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velec            = _mm256_and_pd(velec,cutoff_mask);
 416             velecsum         = _mm256_add_pd(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm256_mul_pd(fscal,dx20);
 424             ty               = _mm256_mul_pd(fscal,dy20);
 425             tz               = _mm256_mul_pd(fscal,dz20);
 426
 427             /* Update vectorial force */
 428             fix2             = _mm256_add_pd(fix2,tx);
 429             fiy2             = _mm256_add_pd(fiy2,ty);
 430             fiz2             = _mm256_add_pd(fiz2,tz);
 431
 432             fjx0             = _mm256_add_pd(fjx0,tx);
 433             fjy0             = _mm256_add_pd(fjy0,ty);
 434             fjz0             = _mm256_add_pd(fjz0,tz);
 435
 436             }
 437
 438             fjptrA             = f+j_coord_offsetA;
 439             fjptrB             = f+j_coord_offsetB;
 440             fjptrC             = f+j_coord_offsetC;
 441             fjptrD             = f+j_coord_offsetD;
 442
 443             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 444
 445             /* Inner loop uses 159 flops */
 446         }
 447
 448         if(jidx<j_index_end)
 449         {
 450
 451             /* Get j neighbor index, and coordinate index */
 452             jnrlistA         = jjnr[jidx];
 453             jnrlistB         = jjnr[jidx+1];
 454             jnrlistC         = jjnr[jidx+2];
 455             jnrlistD         = jjnr[jidx+3];
 456             /* Sign of each element will be negative for non-real atoms.
 457              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 458              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 459              */
 460             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 461
 462             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 463             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 464             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 465
 466             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 467             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 468             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 469             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 470             j_coord_offsetA  = DIM*jnrA;
 471             j_coord_offsetB  = DIM*jnrB;
 472             j_coord_offsetC  = DIM*jnrC;
 473             j_coord_offsetD  = DIM*jnrD;
 474
 475             /* load j atom coordinates */
 476             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 477                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 478                                                  &jx0,&jy0,&jz0);
 479
 480             /* Calculate displacement vector */
 481             dx00             = _mm256_sub_pd(ix0,jx0);
 482             dy00             = _mm256_sub_pd(iy0,jy0);
 483             dz00             = _mm256_sub_pd(iz0,jz0);
 484             dx10             = _mm256_sub_pd(ix1,jx0);
 485             dy10             = _mm256_sub_pd(iy1,jy0);
 486             dz10             = _mm256_sub_pd(iz1,jz0);
 487             dx20             = _mm256_sub_pd(ix2,jx0);
 488             dy20             = _mm256_sub_pd(iy2,jy0);
 489             dz20             = _mm256_sub_pd(iz2,jz0);
 490
 491             /* Calculate squared distance and things based on it */
 492             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 493             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 494             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 495
 496             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 497             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 498             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 499
 500             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 501             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 502             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 503
 504             /* Load parameters for j particles */
 505             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 506                                                                  charge+jnrC+0,charge+jnrD+0);
 507             vdwjidx0A        = 2*vdwtype[jnrA+0];
 508             vdwjidx0B        = 2*vdwtype[jnrB+0];
 509             vdwjidx0C        = 2*vdwtype[jnrC+0];
 510             vdwjidx0D        = 2*vdwtype[jnrD+0];
 511
 512             fjx0             = _mm256_setzero_pd();
 513             fjy0             = _mm256_setzero_pd();
 514             fjz0             = _mm256_setzero_pd();
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 521             {
 522
 523             r00              = _mm256_mul_pd(rsq00,rinv00);
 524             r00              = _mm256_andnot_pd(dummy_mask,r00);
 525
 526             /* Compute parameters for interactions between i and j atoms */
 527             qq00             = _mm256_mul_pd(iq0,jq0);
 528             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 529                                             vdwioffsetptr0+vdwjidx0B,
 530                                             vdwioffsetptr0+vdwjidx0C,
 531                                             vdwioffsetptr0+vdwjidx0D,
 532                                             &c6_00,&c12_00);
 533
 534             /* EWALD ELECTROSTATICS */
 535
 536             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 537             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 538             ewitab           = _mm256_cvttpd_epi32(ewrt);
 539             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 540             ewitab           = _mm_slli_epi32(ewitab,2);
 541             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 542             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 543             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 544             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 545             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 546             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 547             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 548             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
 549             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 550
 551             /* LENNARD-JONES DISPERSION/REPULSION */
 552
 553             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 554             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 555             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 556             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 557                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 558             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 559
 560             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 561
 562             /* Update potential sum for this i atom from the interaction with this j atom. */
 563             velec            = _mm256_and_pd(velec,cutoff_mask);
 564             velec            = _mm256_andnot_pd(dummy_mask,velec);
 565             velecsum         = _mm256_add_pd(velecsum,velec);
 566             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 567             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 568             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 569
 570             fscal            = _mm256_add_pd(felec,fvdw);
 571
 572             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 573
 574             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = _mm256_mul_pd(fscal,dx00);
 578             ty               = _mm256_mul_pd(fscal,dy00);
 579             tz               = _mm256_mul_pd(fscal,dz00);
 580
 581             /* Update vectorial force */
 582             fix0             = _mm256_add_pd(fix0,tx);
 583             fiy0             = _mm256_add_pd(fiy0,ty);
 584             fiz0             = _mm256_add_pd(fiz0,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
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 597             {
 598
 599             r10              = _mm256_mul_pd(rsq10,rinv10);
 600             r10              = _mm256_andnot_pd(dummy_mask,r10);
 601
 602             /* Compute parameters for interactions between i and j atoms */
 603             qq10             = _mm256_mul_pd(iq1,jq0);
 604
 605             /* EWALD ELECTROSTATICS */
 606
 607             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 608             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 609             ewitab           = _mm256_cvttpd_epi32(ewrt);
 610             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 611             ewitab           = _mm_slli_epi32(ewitab,2);
 612             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 613             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 614             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 615             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 616             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 617             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 618             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 619             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
 620             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 621
 622             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 623
 624             /* Update potential sum for this i atom from the interaction with this j atom. */
 625             velec            = _mm256_and_pd(velec,cutoff_mask);
 626             velec            = _mm256_andnot_pd(dummy_mask,velec);
 627             velecsum         = _mm256_add_pd(velecsum,velec);
 628
 629             fscal            = felec;
 630
 631             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 632
 633             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 634
 635             /* Calculate temporary vectorial force */
 636             tx               = _mm256_mul_pd(fscal,dx10);
 637             ty               = _mm256_mul_pd(fscal,dy10);
 638             tz               = _mm256_mul_pd(fscal,dz10);
 639
 640             /* Update vectorial force */
 641             fix1             = _mm256_add_pd(fix1,tx);
 642             fiy1             = _mm256_add_pd(fiy1,ty);
 643             fiz1             = _mm256_add_pd(fiz1,tz);
 644
 645             fjx0             = _mm256_add_pd(fjx0,tx);
 646             fjy0             = _mm256_add_pd(fjy0,ty);
 647             fjz0             = _mm256_add_pd(fjz0,tz);
 648
 649             }
 650
 651             /**************************
 652              * CALCULATE INTERACTIONS *
 653              **************************/
 654
 655             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 656             {
 657
 658             r20              = _mm256_mul_pd(rsq20,rinv20);
 659             r20              = _mm256_andnot_pd(dummy_mask,r20);
 660
 661             /* Compute parameters for interactions between i and j atoms */
 662             qq20             = _mm256_mul_pd(iq2,jq0);
 663
 664             /* EWALD ELECTROSTATICS */
 665
 666             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 667             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 668             ewitab           = _mm256_cvttpd_epi32(ewrt);
 669             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 670             ewitab           = _mm_slli_epi32(ewitab,2);
 671             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 672             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 673             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 674             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 675             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 676             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 677             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 678             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
 679             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 680
 681             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 682
 683             /* Update potential sum for this i atom from the interaction with this j atom. */
 684             velec            = _mm256_and_pd(velec,cutoff_mask);
 685             velec            = _mm256_andnot_pd(dummy_mask,velec);
 686             velecsum         = _mm256_add_pd(velecsum,velec);
 687
 688             fscal            = felec;
 689
 690             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 691
 692             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 693
 694             /* Calculate temporary vectorial force */
 695             tx               = _mm256_mul_pd(fscal,dx20);
 696             ty               = _mm256_mul_pd(fscal,dy20);
 697             tz               = _mm256_mul_pd(fscal,dz20);
 698
 699             /* Update vectorial force */
 700             fix2             = _mm256_add_pd(fix2,tx);
 701             fiy2             = _mm256_add_pd(fiy2,ty);
 702             fiz2             = _mm256_add_pd(fiz2,tz);
 703
 704             fjx0             = _mm256_add_pd(fjx0,tx);
 705             fjy0             = _mm256_add_pd(fjy0,ty);
 706             fjz0             = _mm256_add_pd(fjz0,tz);
 707
 708             }
 709
 710             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 711             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 712             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 713             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 714
 715             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 716
 717             /* Inner loop uses 162 flops */
 718         }
 719
 720         /* End of innermost loop */
 721
 722         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 723                                                  f+i_coord_offset,fshift+i_shift_offset);
 724
 725         ggid                        = gid[iidx];
 726         /* Update potential energies */
 727         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 728         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 729
 730         /* Increment number of inner iterations */
 731         inneriter                  += j_index_end - j_index_start;
 732
 733         /* Outer loop uses 20 flops */
 734     }
 735
 736     /* Increment number of outer iterations */
 737     outeriter        += nri;
 738
 739     /* Update outer/inner flops */
 740
 741     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
 742 }
 743 /*
 744  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_double
 745  * Electrostatics interaction: Ewald
 746  * VdW interaction:            LennardJones
 747  * Geometry:                   Water3-Particle
 748  * Calculate force/pot:        Force
 749  */
 750 void
 751 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_avx_256_double
 752                     (t_nblist                    * gmx_restrict       nlist,
 753                      rvec                        * gmx_restrict          xx,
 754                      rvec                        * gmx_restrict          ff,
 755                      t_forcerec                  * gmx_restrict          fr,
 756                      t_mdatoms                   * gmx_restrict     mdatoms,
 757                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 758                      t_nrnb                      * gmx_restrict        nrnb)
 759 {
 760     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 761      * just 0 for non-waters.
 762      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 763      * jnr indices corresponding to data put in the four positions in the SIMD register.
 764      */
 765     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 766     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 767     int              jnrA,jnrB,jnrC,jnrD;
 768     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 769     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 770     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 771     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 772     real             rcutoff_scalar;
 773     real             *shiftvec,*fshift,*x,*f;
 774     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 775     real             scratch[4*DIM];
 776     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 777     real *           vdwioffsetptr0;
 778     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 779     real *           vdwioffsetptr1;
 780     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 781     real *           vdwioffsetptr2;
 782     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 783     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 784     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 785     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 786     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 787     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 788     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 789     real             *charge;
 790     int              nvdwtype;
 791     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 792     int              *vdwtype;
 793     real             *vdwparam;
 794     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 795     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 796     __m128i          ewitab;
 797     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 798     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 799     real             *ewtab;
 800     __m256d          dummy_mask,cutoff_mask;
 801     __m128           tmpmask0,tmpmask1;
 802     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 803     __m256d          one     = _mm256_set1_pd(1.0);
 804     __m256d          two     = _mm256_set1_pd(2.0);
 805     x                = xx[0];
 806     f                = ff[0];
 807
 808     nri              = nlist->nri;
 809     iinr             = nlist->iinr;
 810     jindex           = nlist->jindex;
 811     jjnr             = nlist->jjnr;
 812     shiftidx         = nlist->shift;
 813     gid              = nlist->gid;
 814     shiftvec         = fr->shift_vec[0];
 815     fshift           = fr->fshift[0];
 816     facel            = _mm256_set1_pd(fr->epsfac);
 817     charge           = mdatoms->chargeA;
 818     nvdwtype         = fr->ntype;
 819     vdwparam         = fr->nbfp;
 820     vdwtype          = mdatoms->typeA;
 821
 822     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 823     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 824     beta2            = _mm256_mul_pd(beta,beta);
 825     beta3            = _mm256_mul_pd(beta,beta2);
 826
 827     ewtab            = fr->ic->tabq_coul_F;
 828     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 829     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 830
 831     /* Setup water-specific parameters */
 832     inr              = nlist->iinr[0];
 833     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 834     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 835     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 836     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 837
 838     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 839     rcutoff_scalar   = fr->rcoulomb;
 840     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 841     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 842
 843     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 844     rvdw             = _mm256_set1_pd(fr->rvdw);
 845
 846     /* Avoid stupid compiler warnings */
 847     jnrA = jnrB = jnrC = jnrD = 0;
 848     j_coord_offsetA = 0;
 849     j_coord_offsetB = 0;
 850     j_coord_offsetC = 0;
 851     j_coord_offsetD = 0;
 852
 853     outeriter        = 0;
 854     inneriter        = 0;
 855
 856     for(iidx=0;iidx<4*DIM;iidx++)
 857     {
 858         scratch[iidx] = 0.0;
 859     }
 860
 861     /* Start outer loop over neighborlists */
 862     for(iidx=0; iidx<nri; iidx++)
 863     {
 864         /* Load shift vector for this list */
 865         i_shift_offset   = DIM*shiftidx[iidx];
 866
 867         /* Load limits for loop over neighbors */
 868         j_index_start    = jindex[iidx];
 869         j_index_end      = jindex[iidx+1];
 870
 871         /* Get outer coordinate index */
 872         inr              = iinr[iidx];
 873         i_coord_offset   = DIM*inr;
 874
 875         /* Load i particle coords and add shift vector */
 876         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 877                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 878
 879         fix0             = _mm256_setzero_pd();
 880         fiy0             = _mm256_setzero_pd();
 881         fiz0             = _mm256_setzero_pd();
 882         fix1             = _mm256_setzero_pd();
 883         fiy1             = _mm256_setzero_pd();
 884         fiz1             = _mm256_setzero_pd();
 885         fix2             = _mm256_setzero_pd();
 886         fiy2             = _mm256_setzero_pd();
 887         fiz2             = _mm256_setzero_pd();
 888
 889         /* Start inner kernel loop */
 890         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 891         {
 892
 893             /* Get j neighbor index, and coordinate index */
 894             jnrA             = jjnr[jidx];
 895             jnrB             = jjnr[jidx+1];
 896             jnrC             = jjnr[jidx+2];
 897             jnrD             = jjnr[jidx+3];
 898             j_coord_offsetA  = DIM*jnrA;
 899             j_coord_offsetB  = DIM*jnrB;
 900             j_coord_offsetC  = DIM*jnrC;
 901             j_coord_offsetD  = DIM*jnrD;
 902
 903             /* load j atom coordinates */
 904             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 905                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 906                                                  &jx0,&jy0,&jz0);
 907
 908             /* Calculate displacement vector */
 909             dx00             = _mm256_sub_pd(ix0,jx0);
 910             dy00             = _mm256_sub_pd(iy0,jy0);
 911             dz00             = _mm256_sub_pd(iz0,jz0);
 912             dx10             = _mm256_sub_pd(ix1,jx0);
 913             dy10             = _mm256_sub_pd(iy1,jy0);
 914             dz10             = _mm256_sub_pd(iz1,jz0);
 915             dx20             = _mm256_sub_pd(ix2,jx0);
 916             dy20             = _mm256_sub_pd(iy2,jy0);
 917             dz20             = _mm256_sub_pd(iz2,jz0);
 918
 919             /* Calculate squared distance and things based on it */
 920             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 921             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 922             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 923
 924             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 925             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 926             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 927
 928             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 929             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 930             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 931
 932             /* Load parameters for j particles */
 933             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 934                                                                  charge+jnrC+0,charge+jnrD+0);
 935             vdwjidx0A        = 2*vdwtype[jnrA+0];
 936             vdwjidx0B        = 2*vdwtype[jnrB+0];
 937             vdwjidx0C        = 2*vdwtype[jnrC+0];
 938             vdwjidx0D        = 2*vdwtype[jnrD+0];
 939
 940             fjx0             = _mm256_setzero_pd();
 941             fjy0             = _mm256_setzero_pd();
 942             fjz0             = _mm256_setzero_pd();
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 949             {
 950
 951             r00              = _mm256_mul_pd(rsq00,rinv00);
 952
 953             /* Compute parameters for interactions between i and j atoms */
 954             qq00             = _mm256_mul_pd(iq0,jq0);
 955             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 956                                             vdwioffsetptr0+vdwjidx0B,
 957                                             vdwioffsetptr0+vdwjidx0C,
 958                                             vdwioffsetptr0+vdwjidx0D,
 959                                             &c6_00,&c12_00);
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 965             ewitab           = _mm256_cvttpd_epi32(ewrt);
 966             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 967             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 968                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 969                                             &ewtabF,&ewtabFn);
 970             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 971             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 972
 973             /* LENNARD-JONES DISPERSION/REPULSION */
 974
 975             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 976             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 977
 978             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 979
 980             fscal            = _mm256_add_pd(felec,fvdw);
 981
 982             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 983
 984             /* Calculate temporary vectorial force */
 985             tx               = _mm256_mul_pd(fscal,dx00);
 986             ty               = _mm256_mul_pd(fscal,dy00);
 987             tz               = _mm256_mul_pd(fscal,dz00);
 988
 989             /* Update vectorial force */
 990             fix0             = _mm256_add_pd(fix0,tx);
 991             fiy0             = _mm256_add_pd(fiy0,ty);
 992             fiz0             = _mm256_add_pd(fiz0,tz);
 993
 994             fjx0             = _mm256_add_pd(fjx0,tx);
 995             fjy0             = _mm256_add_pd(fjy0,ty);
 996             fjz0             = _mm256_add_pd(fjz0,tz);
 997
 998             }
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1005             {
1006
1007             r10              = _mm256_mul_pd(rsq10,rinv10);
1008
1009             /* Compute parameters for interactions between i and j atoms */
1010             qq10             = _mm256_mul_pd(iq1,jq0);
1011
1012             /* EWALD ELECTROSTATICS */
1013
1014             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1015             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1016             ewitab           = _mm256_cvttpd_epi32(ewrt);
1017             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1018             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1019                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1020                                             &ewtabF,&ewtabFn);
1021             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1022             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1023
1024             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1025
1026             fscal            = felec;
1027
1028             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = _mm256_mul_pd(fscal,dx10);
1032             ty               = _mm256_mul_pd(fscal,dy10);
1033             tz               = _mm256_mul_pd(fscal,dz10);
1034
1035             /* Update vectorial force */
1036             fix1             = _mm256_add_pd(fix1,tx);
1037             fiy1             = _mm256_add_pd(fiy1,ty);
1038             fiz1             = _mm256_add_pd(fiz1,tz);
1039
1040             fjx0             = _mm256_add_pd(fjx0,tx);
1041             fjy0             = _mm256_add_pd(fjy0,ty);
1042             fjz0             = _mm256_add_pd(fjz0,tz);
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1051             {
1052
1053             r20              = _mm256_mul_pd(rsq20,rinv20);
1054
1055             /* Compute parameters for interactions between i and j atoms */
1056             qq20             = _mm256_mul_pd(iq2,jq0);
1057
1058             /* EWALD ELECTROSTATICS */
1059
1060             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1061             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1062             ewitab           = _mm256_cvttpd_epi32(ewrt);
1063             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1064             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1065                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1066                                             &ewtabF,&ewtabFn);
1067             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1068             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1069
1070             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1071
1072             fscal            = felec;
1073
1074             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1075
1076             /* Calculate temporary vectorial force */
1077             tx               = _mm256_mul_pd(fscal,dx20);
1078             ty               = _mm256_mul_pd(fscal,dy20);
1079             tz               = _mm256_mul_pd(fscal,dz20);
1080
1081             /* Update vectorial force */
1082             fix2             = _mm256_add_pd(fix2,tx);
1083             fiy2             = _mm256_add_pd(fiy2,ty);
1084             fiz2             = _mm256_add_pd(fiz2,tz);
1085
1086             fjx0             = _mm256_add_pd(fjx0,tx);
1087             fjy0             = _mm256_add_pd(fjy0,ty);
1088             fjz0             = _mm256_add_pd(fjz0,tz);
1089
1090             }
1091
1092             fjptrA             = f+j_coord_offsetA;
1093             fjptrB             = f+j_coord_offsetB;
1094             fjptrC             = f+j_coord_offsetC;
1095             fjptrD             = f+j_coord_offsetD;
1096
1097             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1098
1099             /* Inner loop uses 127 flops */
1100         }
1101
1102         if(jidx<j_index_end)
1103         {
1104
1105             /* Get j neighbor index, and coordinate index */
1106             jnrlistA         = jjnr[jidx];
1107             jnrlistB         = jjnr[jidx+1];
1108             jnrlistC         = jjnr[jidx+2];
1109             jnrlistD         = jjnr[jidx+3];
1110             /* Sign of each element will be negative for non-real atoms.
1111              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1112              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1113              */
1114             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1115
1116             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1117             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1118             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1119
1120             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1121             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1122             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1123             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1124             j_coord_offsetA  = DIM*jnrA;
1125             j_coord_offsetB  = DIM*jnrB;
1126             j_coord_offsetC  = DIM*jnrC;
1127             j_coord_offsetD  = DIM*jnrD;
1128
1129             /* load j atom coordinates */
1130             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1131                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1132                                                  &jx0,&jy0,&jz0);
1133
1134             /* Calculate displacement vector */
1135             dx00             = _mm256_sub_pd(ix0,jx0);
1136             dy00             = _mm256_sub_pd(iy0,jy0);
1137             dz00             = _mm256_sub_pd(iz0,jz0);
1138             dx10             = _mm256_sub_pd(ix1,jx0);
1139             dy10             = _mm256_sub_pd(iy1,jy0);
1140             dz10             = _mm256_sub_pd(iz1,jz0);
1141             dx20             = _mm256_sub_pd(ix2,jx0);
1142             dy20             = _mm256_sub_pd(iy2,jy0);
1143             dz20             = _mm256_sub_pd(iz2,jz0);
1144
1145             /* Calculate squared distance and things based on it */
1146             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1147             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1148             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1149
1150             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1151             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1152             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1153
1154             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1155             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1156             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1157
1158             /* Load parameters for j particles */
1159             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1160                                                                  charge+jnrC+0,charge+jnrD+0);
1161             vdwjidx0A        = 2*vdwtype[jnrA+0];
1162             vdwjidx0B        = 2*vdwtype[jnrB+0];
1163             vdwjidx0C        = 2*vdwtype[jnrC+0];
1164             vdwjidx0D        = 2*vdwtype[jnrD+0];
1165
1166             fjx0             = _mm256_setzero_pd();
1167             fjy0             = _mm256_setzero_pd();
1168             fjz0             = _mm256_setzero_pd();
1169
1170             /**************************
1171              * CALCULATE INTERACTIONS *
1172              **************************/
1173
1174             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1175             {
1176
1177             r00              = _mm256_mul_pd(rsq00,rinv00);
1178             r00              = _mm256_andnot_pd(dummy_mask,r00);
1179
1180             /* Compute parameters for interactions between i and j atoms */
1181             qq00             = _mm256_mul_pd(iq0,jq0);
1182             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1183                                             vdwioffsetptr0+vdwjidx0B,
1184                                             vdwioffsetptr0+vdwjidx0C,
1185                                             vdwioffsetptr0+vdwjidx0D,
1186                                             &c6_00,&c12_00);
1187
1188             /* EWALD ELECTROSTATICS */
1189
1190             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1191             ewrt             = _mm256_mul_pd(r00,ewtabscale);
1192             ewitab           = _mm256_cvttpd_epi32(ewrt);
1193             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1194             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1195                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1196                                             &ewtabF,&ewtabFn);
1197             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1198             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1199
1200             /* LENNARD-JONES DISPERSION/REPULSION */
1201
1202             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1203             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1204
1205             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1206
1207             fscal            = _mm256_add_pd(felec,fvdw);
1208
1209             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1210
1211             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1212
1213             /* Calculate temporary vectorial force */
1214             tx               = _mm256_mul_pd(fscal,dx00);
1215             ty               = _mm256_mul_pd(fscal,dy00);
1216             tz               = _mm256_mul_pd(fscal,dz00);
1217
1218             /* Update vectorial force */
1219             fix0             = _mm256_add_pd(fix0,tx);
1220             fiy0             = _mm256_add_pd(fiy0,ty);
1221             fiz0             = _mm256_add_pd(fiz0,tz);
1222
1223             fjx0             = _mm256_add_pd(fjx0,tx);
1224             fjy0             = _mm256_add_pd(fjy0,ty);
1225             fjz0             = _mm256_add_pd(fjz0,tz);
1226
1227             }
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1234             {
1235
1236             r10              = _mm256_mul_pd(rsq10,rinv10);
1237             r10              = _mm256_andnot_pd(dummy_mask,r10);
1238
1239             /* Compute parameters for interactions between i and j atoms */
1240             qq10             = _mm256_mul_pd(iq1,jq0);
1241
1242             /* EWALD ELECTROSTATICS */
1243
1244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1245             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1246             ewitab           = _mm256_cvttpd_epi32(ewrt);
1247             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1248             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1249                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1250                                             &ewtabF,&ewtabFn);
1251             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1252             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1253
1254             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1255
1256             fscal            = felec;
1257
1258             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1259
1260             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1261
1262             /* Calculate temporary vectorial force */
1263             tx               = _mm256_mul_pd(fscal,dx10);
1264             ty               = _mm256_mul_pd(fscal,dy10);
1265             tz               = _mm256_mul_pd(fscal,dz10);
1266
1267             /* Update vectorial force */
1268             fix1             = _mm256_add_pd(fix1,tx);
1269             fiy1             = _mm256_add_pd(fiy1,ty);
1270             fiz1             = _mm256_add_pd(fiz1,tz);
1271
1272             fjx0             = _mm256_add_pd(fjx0,tx);
1273             fjy0             = _mm256_add_pd(fjy0,ty);
1274             fjz0             = _mm256_add_pd(fjz0,tz);
1275
1276             }
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1283             {
1284
1285             r20              = _mm256_mul_pd(rsq20,rinv20);
1286             r20              = _mm256_andnot_pd(dummy_mask,r20);
1287
1288             /* Compute parameters for interactions between i and j atoms */
1289             qq20             = _mm256_mul_pd(iq2,jq0);
1290
1291             /* EWALD ELECTROSTATICS */
1292
1293             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1294             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1295             ewitab           = _mm256_cvttpd_epi32(ewrt);
1296             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1297             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1298                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1299                                             &ewtabF,&ewtabFn);
1300             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1301             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1302
1303             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1304
1305             fscal            = felec;
1306
1307             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1308
1309             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1310
1311             /* Calculate temporary vectorial force */
1312             tx               = _mm256_mul_pd(fscal,dx20);
1313             ty               = _mm256_mul_pd(fscal,dy20);
1314             tz               = _mm256_mul_pd(fscal,dz20);
1315
1316             /* Update vectorial force */
1317             fix2             = _mm256_add_pd(fix2,tx);
1318             fiy2             = _mm256_add_pd(fiy2,ty);
1319             fiz2             = _mm256_add_pd(fiz2,tz);
1320
1321             fjx0             = _mm256_add_pd(fjx0,tx);
1322             fjy0             = _mm256_add_pd(fjy0,ty);
1323             fjz0             = _mm256_add_pd(fjz0,tz);
1324
1325             }
1326
1327             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1328             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1329             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1330             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1331
1332             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1333
1334             /* Inner loop uses 130 flops */
1335         }
1336
1337         /* End of innermost loop */
1338
1339         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1340                                                  f+i_coord_offset,fshift+i_shift_offset);
1341
1342         /* Increment number of inner iterations */
1343         inneriter                  += j_index_end - j_index_start;
1344
1345         /* Outer loop uses 18 flops */
1346     }
1347
1348     /* Increment number of outer iterations */
1349     outeriter        += nri;
1350
1351     /* Update outer/inner flops */
1352
1353     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*130);
1354 }