src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_256_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     real *           vdwioffsetptr0;
  84     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     real *           vdwioffsetptr1;
  86     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     real *           vdwioffsetptr2;
  88     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     real *           vdwioffsetptr3;
  90     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  98     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  99     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 100     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 101     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 102     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 103     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 104     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 105     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 106     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 107     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 108     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 109     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 110     real             *charge;
 111     int              nvdwtype;
 112     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 113     int              *vdwtype;
 114     real             *vdwparam;
 115     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 116     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 117     __m256d          dummy_mask,cutoff_mask;
 118     __m128           tmpmask0,tmpmask1;
 119     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 120     __m256d          one     = _mm256_set1_pd(1.0);
 121     __m256d          two     = _mm256_set1_pd(2.0);
 122     x                = xx[0];
 123     f                = ff[0];
 124
 125     nri              = nlist->nri;
 126     iinr             = nlist->iinr;
 127     jindex           = nlist->jindex;
 128     jjnr             = nlist->jjnr;
 129     shiftidx         = nlist->shift;
 130     gid              = nlist->gid;
 131     shiftvec         = fr->shift_vec[0];
 132     fshift           = fr->fshift[0];
 133     facel            = _mm256_set1_pd(fr->ic->epsfac);
 134     charge           = mdatoms->chargeA;
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 142     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 143     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 144     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 145
 146     jq1              = _mm256_set1_pd(charge[inr+1]);
 147     jq2              = _mm256_set1_pd(charge[inr+2]);
 148     jq3              = _mm256_set1_pd(charge[inr+3]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 151     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 152     qq11             = _mm256_mul_pd(iq1,jq1);
 153     qq12             = _mm256_mul_pd(iq1,jq2);
 154     qq13             = _mm256_mul_pd(iq1,jq3);
 155     qq21             = _mm256_mul_pd(iq2,jq1);
 156     qq22             = _mm256_mul_pd(iq2,jq2);
 157     qq23             = _mm256_mul_pd(iq2,jq3);
 158     qq31             = _mm256_mul_pd(iq3,jq1);
 159     qq32             = _mm256_mul_pd(iq3,jq2);
 160     qq33             = _mm256_mul_pd(iq3,jq3);
 161
 162     /* Avoid stupid compiler warnings */
 163     jnrA = jnrB = jnrC = jnrD = 0;
 164     j_coord_offsetA = 0;
 165     j_coord_offsetB = 0;
 166     j_coord_offsetC = 0;
 167     j_coord_offsetD = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     for(iidx=0;iidx<4*DIM;iidx++)
 173     {
 174         scratch[iidx] = 0.0;
 175     }
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 193                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 194
 195         fix0             = _mm256_setzero_pd();
 196         fiy0             = _mm256_setzero_pd();
 197         fiz0             = _mm256_setzero_pd();
 198         fix1             = _mm256_setzero_pd();
 199         fiy1             = _mm256_setzero_pd();
 200         fiz1             = _mm256_setzero_pd();
 201         fix2             = _mm256_setzero_pd();
 202         fiy2             = _mm256_setzero_pd();
 203         fiz2             = _mm256_setzero_pd();
 204         fix3             = _mm256_setzero_pd();
 205         fiy3             = _mm256_setzero_pd();
 206         fiz3             = _mm256_setzero_pd();
 207
 208         /* Reset potential sums */
 209         velecsum         = _mm256_setzero_pd();
 210         vvdwsum          = _mm256_setzero_pd();
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 214         {
 215
 216             /* Get j neighbor index, and coordinate index */
 217             jnrA             = jjnr[jidx];
 218             jnrB             = jjnr[jidx+1];
 219             jnrC             = jjnr[jidx+2];
 220             jnrD             = jjnr[jidx+3];
 221             j_coord_offsetA  = DIM*jnrA;
 222             j_coord_offsetB  = DIM*jnrB;
 223             j_coord_offsetC  = DIM*jnrC;
 224             j_coord_offsetD  = DIM*jnrD;
 225
 226             /* load j atom coordinates */
 227             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 228                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 229                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 230                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm256_sub_pd(ix0,jx0);
 234             dy00             = _mm256_sub_pd(iy0,jy0);
 235             dz00             = _mm256_sub_pd(iz0,jz0);
 236             dx11             = _mm256_sub_pd(ix1,jx1);
 237             dy11             = _mm256_sub_pd(iy1,jy1);
 238             dz11             = _mm256_sub_pd(iz1,jz1);
 239             dx12             = _mm256_sub_pd(ix1,jx2);
 240             dy12             = _mm256_sub_pd(iy1,jy2);
 241             dz12             = _mm256_sub_pd(iz1,jz2);
 242             dx13             = _mm256_sub_pd(ix1,jx3);
 243             dy13             = _mm256_sub_pd(iy1,jy3);
 244             dz13             = _mm256_sub_pd(iz1,jz3);
 245             dx21             = _mm256_sub_pd(ix2,jx1);
 246             dy21             = _mm256_sub_pd(iy2,jy1);
 247             dz21             = _mm256_sub_pd(iz2,jz1);
 248             dx22             = _mm256_sub_pd(ix2,jx2);
 249             dy22             = _mm256_sub_pd(iy2,jy2);
 250             dz22             = _mm256_sub_pd(iz2,jz2);
 251             dx23             = _mm256_sub_pd(ix2,jx3);
 252             dy23             = _mm256_sub_pd(iy2,jy3);
 253             dz23             = _mm256_sub_pd(iz2,jz3);
 254             dx31             = _mm256_sub_pd(ix3,jx1);
 255             dy31             = _mm256_sub_pd(iy3,jy1);
 256             dz31             = _mm256_sub_pd(iz3,jz1);
 257             dx32             = _mm256_sub_pd(ix3,jx2);
 258             dy32             = _mm256_sub_pd(iy3,jy2);
 259             dz32             = _mm256_sub_pd(iz3,jz2);
 260             dx33             = _mm256_sub_pd(ix3,jx3);
 261             dy33             = _mm256_sub_pd(iy3,jy3);
 262             dz33             = _mm256_sub_pd(iz3,jz3);
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 266             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 267             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 268             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 269             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 270             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 271             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 272             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 273             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 274             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 275
 276             rinv11           = avx256_invsqrt_d(rsq11);
 277             rinv12           = avx256_invsqrt_d(rsq12);
 278             rinv13           = avx256_invsqrt_d(rsq13);
 279             rinv21           = avx256_invsqrt_d(rsq21);
 280             rinv22           = avx256_invsqrt_d(rsq22);
 281             rinv23           = avx256_invsqrt_d(rsq23);
 282             rinv31           = avx256_invsqrt_d(rsq31);
 283             rinv32           = avx256_invsqrt_d(rsq32);
 284             rinv33           = avx256_invsqrt_d(rsq33);
 285
 286             rinvsq00         = avx256_inv_d(rsq00);
 287             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 288             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 289             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 290             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 291             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 292             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 293             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 294             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 295             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 296
 297             fjx0             = _mm256_setzero_pd();
 298             fjy0             = _mm256_setzero_pd();
 299             fjz0             = _mm256_setzero_pd();
 300             fjx1             = _mm256_setzero_pd();
 301             fjy1             = _mm256_setzero_pd();
 302             fjz1             = _mm256_setzero_pd();
 303             fjx2             = _mm256_setzero_pd();
 304             fjy2             = _mm256_setzero_pd();
 305             fjz2             = _mm256_setzero_pd();
 306             fjx3             = _mm256_setzero_pd();
 307             fjy3             = _mm256_setzero_pd();
 308             fjz3             = _mm256_setzero_pd();
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             /* LENNARD-JONES DISPERSION/REPULSION */
 315
 316             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 317             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 318             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 319             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 320             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 324
 325             fscal            = fvdw;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = _mm256_mul_pd(fscal,dx00);
 329             ty               = _mm256_mul_pd(fscal,dy00);
 330             tz               = _mm256_mul_pd(fscal,dz00);
 331
 332             /* Update vectorial force */
 333             fix0             = _mm256_add_pd(fix0,tx);
 334             fiy0             = _mm256_add_pd(fiy0,ty);
 335             fiz0             = _mm256_add_pd(fiz0,tz);
 336
 337             fjx0             = _mm256_add_pd(fjx0,tx);
 338             fjy0             = _mm256_add_pd(fjy0,ty);
 339             fjz0             = _mm256_add_pd(fjz0,tz);
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             /* COULOMB ELECTROSTATICS */
 346             velec            = _mm256_mul_pd(qq11,rinv11);
 347             felec            = _mm256_mul_pd(velec,rinvsq11);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velecsum         = _mm256_add_pd(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = _mm256_mul_pd(fscal,dx11);
 356             ty               = _mm256_mul_pd(fscal,dy11);
 357             tz               = _mm256_mul_pd(fscal,dz11);
 358
 359             /* Update vectorial force */
 360             fix1             = _mm256_add_pd(fix1,tx);
 361             fiy1             = _mm256_add_pd(fiy1,ty);
 362             fiz1             = _mm256_add_pd(fiz1,tz);
 363
 364             fjx1             = _mm256_add_pd(fjx1,tx);
 365             fjy1             = _mm256_add_pd(fjy1,ty);
 366             fjz1             = _mm256_add_pd(fjz1,tz);
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* COULOMB ELECTROSTATICS */
 373             velec            = _mm256_mul_pd(qq12,rinv12);
 374             felec            = _mm256_mul_pd(velec,rinvsq12);
 375
 376             /* Update potential sum for this i atom from the interaction with this j atom. */
 377             velecsum         = _mm256_add_pd(velecsum,velec);
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = _mm256_mul_pd(fscal,dx12);
 383             ty               = _mm256_mul_pd(fscal,dy12);
 384             tz               = _mm256_mul_pd(fscal,dz12);
 385
 386             /* Update vectorial force */
 387             fix1             = _mm256_add_pd(fix1,tx);
 388             fiy1             = _mm256_add_pd(fiy1,ty);
 389             fiz1             = _mm256_add_pd(fiz1,tz);
 390
 391             fjx2             = _mm256_add_pd(fjx2,tx);
 392             fjy2             = _mm256_add_pd(fjy2,ty);
 393             fjz2             = _mm256_add_pd(fjz2,tz);
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             /* COULOMB ELECTROSTATICS */
 400             velec            = _mm256_mul_pd(qq13,rinv13);
 401             felec            = _mm256_mul_pd(velec,rinvsq13);
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velecsum         = _mm256_add_pd(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = _mm256_mul_pd(fscal,dx13);
 410             ty               = _mm256_mul_pd(fscal,dy13);
 411             tz               = _mm256_mul_pd(fscal,dz13);
 412
 413             /* Update vectorial force */
 414             fix1             = _mm256_add_pd(fix1,tx);
 415             fiy1             = _mm256_add_pd(fiy1,ty);
 416             fiz1             = _mm256_add_pd(fiz1,tz);
 417
 418             fjx3             = _mm256_add_pd(fjx3,tx);
 419             fjy3             = _mm256_add_pd(fjy3,ty);
 420             fjz3             = _mm256_add_pd(fjz3,tz);
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             /* COULOMB ELECTROSTATICS */
 427             velec            = _mm256_mul_pd(qq21,rinv21);
 428             felec            = _mm256_mul_pd(velec,rinvsq21);
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velecsum         = _mm256_add_pd(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm256_mul_pd(fscal,dx21);
 437             ty               = _mm256_mul_pd(fscal,dy21);
 438             tz               = _mm256_mul_pd(fscal,dz21);
 439
 440             /* Update vectorial force */
 441             fix2             = _mm256_add_pd(fix2,tx);
 442             fiy2             = _mm256_add_pd(fiy2,ty);
 443             fiz2             = _mm256_add_pd(fiz2,tz);
 444
 445             fjx1             = _mm256_add_pd(fjx1,tx);
 446             fjy1             = _mm256_add_pd(fjy1,ty);
 447             fjz1             = _mm256_add_pd(fjz1,tz);
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             /* COULOMB ELECTROSTATICS */
 454             velec            = _mm256_mul_pd(qq22,rinv22);
 455             felec            = _mm256_mul_pd(velec,rinvsq22);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velecsum         = _mm256_add_pd(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = _mm256_mul_pd(fscal,dx22);
 464             ty               = _mm256_mul_pd(fscal,dy22);
 465             tz               = _mm256_mul_pd(fscal,dz22);
 466
 467             /* Update vectorial force */
 468             fix2             = _mm256_add_pd(fix2,tx);
 469             fiy2             = _mm256_add_pd(fiy2,ty);
 470             fiz2             = _mm256_add_pd(fiz2,tz);
 471
 472             fjx2             = _mm256_add_pd(fjx2,tx);
 473             fjy2             = _mm256_add_pd(fjy2,ty);
 474             fjz2             = _mm256_add_pd(fjz2,tz);
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             /* COULOMB ELECTROSTATICS */
 481             velec            = _mm256_mul_pd(qq23,rinv23);
 482             felec            = _mm256_mul_pd(velec,rinvsq23);
 483
 484             /* Update potential sum for this i atom from the interaction with this j atom. */
 485             velecsum         = _mm256_add_pd(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = _mm256_mul_pd(fscal,dx23);
 491             ty               = _mm256_mul_pd(fscal,dy23);
 492             tz               = _mm256_mul_pd(fscal,dz23);
 493
 494             /* Update vectorial force */
 495             fix2             = _mm256_add_pd(fix2,tx);
 496             fiy2             = _mm256_add_pd(fiy2,ty);
 497             fiz2             = _mm256_add_pd(fiz2,tz);
 498
 499             fjx3             = _mm256_add_pd(fjx3,tx);
 500             fjy3             = _mm256_add_pd(fjy3,ty);
 501             fjz3             = _mm256_add_pd(fjz3,tz);
 502
 503             /**************************
 504              * CALCULATE INTERACTIONS *
 505              **************************/
 506
 507             /* COULOMB ELECTROSTATICS */
 508             velec            = _mm256_mul_pd(qq31,rinv31);
 509             felec            = _mm256_mul_pd(velec,rinvsq31);
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             velecsum         = _mm256_add_pd(velecsum,velec);
 513
 514             fscal            = felec;
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = _mm256_mul_pd(fscal,dx31);
 518             ty               = _mm256_mul_pd(fscal,dy31);
 519             tz               = _mm256_mul_pd(fscal,dz31);
 520
 521             /* Update vectorial force */
 522             fix3             = _mm256_add_pd(fix3,tx);
 523             fiy3             = _mm256_add_pd(fiy3,ty);
 524             fiz3             = _mm256_add_pd(fiz3,tz);
 525
 526             fjx1             = _mm256_add_pd(fjx1,tx);
 527             fjy1             = _mm256_add_pd(fjy1,ty);
 528             fjz1             = _mm256_add_pd(fjz1,tz);
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             /* COULOMB ELECTROSTATICS */
 535             velec            = _mm256_mul_pd(qq32,rinv32);
 536             felec            = _mm256_mul_pd(velec,rinvsq32);
 537
 538             /* Update potential sum for this i atom from the interaction with this j atom. */
 539             velecsum         = _mm256_add_pd(velecsum,velec);
 540
 541             fscal            = felec;
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = _mm256_mul_pd(fscal,dx32);
 545             ty               = _mm256_mul_pd(fscal,dy32);
 546             tz               = _mm256_mul_pd(fscal,dz32);
 547
 548             /* Update vectorial force */
 549             fix3             = _mm256_add_pd(fix3,tx);
 550             fiy3             = _mm256_add_pd(fiy3,ty);
 551             fiz3             = _mm256_add_pd(fiz3,tz);
 552
 553             fjx2             = _mm256_add_pd(fjx2,tx);
 554             fjy2             = _mm256_add_pd(fjy2,ty);
 555             fjz2             = _mm256_add_pd(fjz2,tz);
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             /* COULOMB ELECTROSTATICS */
 562             velec            = _mm256_mul_pd(qq33,rinv33);
 563             felec            = _mm256_mul_pd(velec,rinvsq33);
 564
 565             /* Update potential sum for this i atom from the interaction with this j atom. */
 566             velecsum         = _mm256_add_pd(velecsum,velec);
 567
 568             fscal            = felec;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = _mm256_mul_pd(fscal,dx33);
 572             ty               = _mm256_mul_pd(fscal,dy33);
 573             tz               = _mm256_mul_pd(fscal,dz33);
 574
 575             /* Update vectorial force */
 576             fix3             = _mm256_add_pd(fix3,tx);
 577             fiy3             = _mm256_add_pd(fiy3,ty);
 578             fiz3             = _mm256_add_pd(fiz3,tz);
 579
 580             fjx3             = _mm256_add_pd(fjx3,tx);
 581             fjy3             = _mm256_add_pd(fjy3,ty);
 582             fjz3             = _mm256_add_pd(fjz3,tz);
 583
 584             fjptrA             = f+j_coord_offsetA;
 585             fjptrB             = f+j_coord_offsetB;
 586             fjptrC             = f+j_coord_offsetC;
 587             fjptrD             = f+j_coord_offsetD;
 588
 589             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 590                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 591                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 592
 593             /* Inner loop uses 278 flops */
 594         }
 595
 596         if(jidx<j_index_end)
 597         {
 598
 599             /* Get j neighbor index, and coordinate index */
 600             jnrlistA         = jjnr[jidx];
 601             jnrlistB         = jjnr[jidx+1];
 602             jnrlistC         = jjnr[jidx+2];
 603             jnrlistD         = jjnr[jidx+3];
 604             /* Sign of each element will be negative for non-real atoms.
 605              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 606              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 607              */
 608             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 609
 610             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 611             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 612             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 613
 614             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 615             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 616             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 617             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 618             j_coord_offsetA  = DIM*jnrA;
 619             j_coord_offsetB  = DIM*jnrB;
 620             j_coord_offsetC  = DIM*jnrC;
 621             j_coord_offsetD  = DIM*jnrD;
 622
 623             /* load j atom coordinates */
 624             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 625                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 626                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 627                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 628
 629             /* Calculate displacement vector */
 630             dx00             = _mm256_sub_pd(ix0,jx0);
 631             dy00             = _mm256_sub_pd(iy0,jy0);
 632             dz00             = _mm256_sub_pd(iz0,jz0);
 633             dx11             = _mm256_sub_pd(ix1,jx1);
 634             dy11             = _mm256_sub_pd(iy1,jy1);
 635             dz11             = _mm256_sub_pd(iz1,jz1);
 636             dx12             = _mm256_sub_pd(ix1,jx2);
 637             dy12             = _mm256_sub_pd(iy1,jy2);
 638             dz12             = _mm256_sub_pd(iz1,jz2);
 639             dx13             = _mm256_sub_pd(ix1,jx3);
 640             dy13             = _mm256_sub_pd(iy1,jy3);
 641             dz13             = _mm256_sub_pd(iz1,jz3);
 642             dx21             = _mm256_sub_pd(ix2,jx1);
 643             dy21             = _mm256_sub_pd(iy2,jy1);
 644             dz21             = _mm256_sub_pd(iz2,jz1);
 645             dx22             = _mm256_sub_pd(ix2,jx2);
 646             dy22             = _mm256_sub_pd(iy2,jy2);
 647             dz22             = _mm256_sub_pd(iz2,jz2);
 648             dx23             = _mm256_sub_pd(ix2,jx3);
 649             dy23             = _mm256_sub_pd(iy2,jy3);
 650             dz23             = _mm256_sub_pd(iz2,jz3);
 651             dx31             = _mm256_sub_pd(ix3,jx1);
 652             dy31             = _mm256_sub_pd(iy3,jy1);
 653             dz31             = _mm256_sub_pd(iz3,jz1);
 654             dx32             = _mm256_sub_pd(ix3,jx2);
 655             dy32             = _mm256_sub_pd(iy3,jy2);
 656             dz32             = _mm256_sub_pd(iz3,jz2);
 657             dx33             = _mm256_sub_pd(ix3,jx3);
 658             dy33             = _mm256_sub_pd(iy3,jy3);
 659             dz33             = _mm256_sub_pd(iz3,jz3);
 660
 661             /* Calculate squared distance and things based on it */
 662             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 663             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 664             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 665             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 666             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 667             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 668             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 669             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 670             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 671             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 672
 673             rinv11           = avx256_invsqrt_d(rsq11);
 674             rinv12           = avx256_invsqrt_d(rsq12);
 675             rinv13           = avx256_invsqrt_d(rsq13);
 676             rinv21           = avx256_invsqrt_d(rsq21);
 677             rinv22           = avx256_invsqrt_d(rsq22);
 678             rinv23           = avx256_invsqrt_d(rsq23);
 679             rinv31           = avx256_invsqrt_d(rsq31);
 680             rinv32           = avx256_invsqrt_d(rsq32);
 681             rinv33           = avx256_invsqrt_d(rsq33);
 682
 683             rinvsq00         = avx256_inv_d(rsq00);
 684             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 685             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 686             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 687             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 688             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 689             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 690             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 691             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 692             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 693
 694             fjx0             = _mm256_setzero_pd();
 695             fjy0             = _mm256_setzero_pd();
 696             fjz0             = _mm256_setzero_pd();
 697             fjx1             = _mm256_setzero_pd();
 698             fjy1             = _mm256_setzero_pd();
 699             fjz1             = _mm256_setzero_pd();
 700             fjx2             = _mm256_setzero_pd();
 701             fjy2             = _mm256_setzero_pd();
 702             fjz2             = _mm256_setzero_pd();
 703             fjx3             = _mm256_setzero_pd();
 704             fjy3             = _mm256_setzero_pd();
 705             fjz3             = _mm256_setzero_pd();
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             /* LENNARD-JONES DISPERSION/REPULSION */
 712
 713             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 714             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 715             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 716             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 717             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 718
 719             /* Update potential sum for this i atom from the interaction with this j atom. */
 720             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 721             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 722
 723             fscal            = fvdw;
 724
 725             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 726
 727             /* Calculate temporary vectorial force */
 728             tx               = _mm256_mul_pd(fscal,dx00);
 729             ty               = _mm256_mul_pd(fscal,dy00);
 730             tz               = _mm256_mul_pd(fscal,dz00);
 731
 732             /* Update vectorial force */
 733             fix0             = _mm256_add_pd(fix0,tx);
 734             fiy0             = _mm256_add_pd(fiy0,ty);
 735             fiz0             = _mm256_add_pd(fiz0,tz);
 736
 737             fjx0             = _mm256_add_pd(fjx0,tx);
 738             fjy0             = _mm256_add_pd(fjy0,ty);
 739             fjz0             = _mm256_add_pd(fjz0,tz);
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             /* COULOMB ELECTROSTATICS */
 746             velec            = _mm256_mul_pd(qq11,rinv11);
 747             felec            = _mm256_mul_pd(velec,rinvsq11);
 748
 749             /* Update potential sum for this i atom from the interaction with this j atom. */
 750             velec            = _mm256_andnot_pd(dummy_mask,velec);
 751             velecsum         = _mm256_add_pd(velecsum,velec);
 752
 753             fscal            = felec;
 754
 755             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 756
 757             /* Calculate temporary vectorial force */
 758             tx               = _mm256_mul_pd(fscal,dx11);
 759             ty               = _mm256_mul_pd(fscal,dy11);
 760             tz               = _mm256_mul_pd(fscal,dz11);
 761
 762             /* Update vectorial force */
 763             fix1             = _mm256_add_pd(fix1,tx);
 764             fiy1             = _mm256_add_pd(fiy1,ty);
 765             fiz1             = _mm256_add_pd(fiz1,tz);
 766
 767             fjx1             = _mm256_add_pd(fjx1,tx);
 768             fjy1             = _mm256_add_pd(fjy1,ty);
 769             fjz1             = _mm256_add_pd(fjz1,tz);
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             /* COULOMB ELECTROSTATICS */
 776             velec            = _mm256_mul_pd(qq12,rinv12);
 777             felec            = _mm256_mul_pd(velec,rinvsq12);
 778
 779             /* Update potential sum for this i atom from the interaction with this j atom. */
 780             velec            = _mm256_andnot_pd(dummy_mask,velec);
 781             velecsum         = _mm256_add_pd(velecsum,velec);
 782
 783             fscal            = felec;
 784
 785             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 786
 787             /* Calculate temporary vectorial force */
 788             tx               = _mm256_mul_pd(fscal,dx12);
 789             ty               = _mm256_mul_pd(fscal,dy12);
 790             tz               = _mm256_mul_pd(fscal,dz12);
 791
 792             /* Update vectorial force */
 793             fix1             = _mm256_add_pd(fix1,tx);
 794             fiy1             = _mm256_add_pd(fiy1,ty);
 795             fiz1             = _mm256_add_pd(fiz1,tz);
 796
 797             fjx2             = _mm256_add_pd(fjx2,tx);
 798             fjy2             = _mm256_add_pd(fjy2,ty);
 799             fjz2             = _mm256_add_pd(fjz2,tz);
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             /* COULOMB ELECTROSTATICS */
 806             velec            = _mm256_mul_pd(qq13,rinv13);
 807             felec            = _mm256_mul_pd(velec,rinvsq13);
 808
 809             /* Update potential sum for this i atom from the interaction with this j atom. */
 810             velec            = _mm256_andnot_pd(dummy_mask,velec);
 811             velecsum         = _mm256_add_pd(velecsum,velec);
 812
 813             fscal            = felec;
 814
 815             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 816
 817             /* Calculate temporary vectorial force */
 818             tx               = _mm256_mul_pd(fscal,dx13);
 819             ty               = _mm256_mul_pd(fscal,dy13);
 820             tz               = _mm256_mul_pd(fscal,dz13);
 821
 822             /* Update vectorial force */
 823             fix1             = _mm256_add_pd(fix1,tx);
 824             fiy1             = _mm256_add_pd(fiy1,ty);
 825             fiz1             = _mm256_add_pd(fiz1,tz);
 826
 827             fjx3             = _mm256_add_pd(fjx3,tx);
 828             fjy3             = _mm256_add_pd(fjy3,ty);
 829             fjz3             = _mm256_add_pd(fjz3,tz);
 830
 831             /**************************
 832              * CALCULATE INTERACTIONS *
 833              **************************/
 834
 835             /* COULOMB ELECTROSTATICS */
 836             velec            = _mm256_mul_pd(qq21,rinv21);
 837             felec            = _mm256_mul_pd(velec,rinvsq21);
 838
 839             /* Update potential sum for this i atom from the interaction with this j atom. */
 840             velec            = _mm256_andnot_pd(dummy_mask,velec);
 841             velecsum         = _mm256_add_pd(velecsum,velec);
 842
 843             fscal            = felec;
 844
 845             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 846
 847             /* Calculate temporary vectorial force */
 848             tx               = _mm256_mul_pd(fscal,dx21);
 849             ty               = _mm256_mul_pd(fscal,dy21);
 850             tz               = _mm256_mul_pd(fscal,dz21);
 851
 852             /* Update vectorial force */
 853             fix2             = _mm256_add_pd(fix2,tx);
 854             fiy2             = _mm256_add_pd(fiy2,ty);
 855             fiz2             = _mm256_add_pd(fiz2,tz);
 856
 857             fjx1             = _mm256_add_pd(fjx1,tx);
 858             fjy1             = _mm256_add_pd(fjy1,ty);
 859             fjz1             = _mm256_add_pd(fjz1,tz);
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             /* COULOMB ELECTROSTATICS */
 866             velec            = _mm256_mul_pd(qq22,rinv22);
 867             felec            = _mm256_mul_pd(velec,rinvsq22);
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             velec            = _mm256_andnot_pd(dummy_mask,velec);
 871             velecsum         = _mm256_add_pd(velecsum,velec);
 872
 873             fscal            = felec;
 874
 875             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 876
 877             /* Calculate temporary vectorial force */
 878             tx               = _mm256_mul_pd(fscal,dx22);
 879             ty               = _mm256_mul_pd(fscal,dy22);
 880             tz               = _mm256_mul_pd(fscal,dz22);
 881
 882             /* Update vectorial force */
 883             fix2             = _mm256_add_pd(fix2,tx);
 884             fiy2             = _mm256_add_pd(fiy2,ty);
 885             fiz2             = _mm256_add_pd(fiz2,tz);
 886
 887             fjx2             = _mm256_add_pd(fjx2,tx);
 888             fjy2             = _mm256_add_pd(fjy2,ty);
 889             fjz2             = _mm256_add_pd(fjz2,tz);
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             /* COULOMB ELECTROSTATICS */
 896             velec            = _mm256_mul_pd(qq23,rinv23);
 897             felec            = _mm256_mul_pd(velec,rinvsq23);
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm256_andnot_pd(dummy_mask,velec);
 901             velecsum         = _mm256_add_pd(velecsum,velec);
 902
 903             fscal            = felec;
 904
 905             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 906
 907             /* Calculate temporary vectorial force */
 908             tx               = _mm256_mul_pd(fscal,dx23);
 909             ty               = _mm256_mul_pd(fscal,dy23);
 910             tz               = _mm256_mul_pd(fscal,dz23);
 911
 912             /* Update vectorial force */
 913             fix2             = _mm256_add_pd(fix2,tx);
 914             fiy2             = _mm256_add_pd(fiy2,ty);
 915             fiz2             = _mm256_add_pd(fiz2,tz);
 916
 917             fjx3             = _mm256_add_pd(fjx3,tx);
 918             fjy3             = _mm256_add_pd(fjy3,ty);
 919             fjz3             = _mm256_add_pd(fjz3,tz);
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             /* COULOMB ELECTROSTATICS */
 926             velec            = _mm256_mul_pd(qq31,rinv31);
 927             felec            = _mm256_mul_pd(velec,rinvsq31);
 928
 929             /* Update potential sum for this i atom from the interaction with this j atom. */
 930             velec            = _mm256_andnot_pd(dummy_mask,velec);
 931             velecsum         = _mm256_add_pd(velecsum,velec);
 932
 933             fscal            = felec;
 934
 935             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = _mm256_mul_pd(fscal,dx31);
 939             ty               = _mm256_mul_pd(fscal,dy31);
 940             tz               = _mm256_mul_pd(fscal,dz31);
 941
 942             /* Update vectorial force */
 943             fix3             = _mm256_add_pd(fix3,tx);
 944             fiy3             = _mm256_add_pd(fiy3,ty);
 945             fiz3             = _mm256_add_pd(fiz3,tz);
 946
 947             fjx1             = _mm256_add_pd(fjx1,tx);
 948             fjy1             = _mm256_add_pd(fjy1,ty);
 949             fjz1             = _mm256_add_pd(fjz1,tz);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             /* COULOMB ELECTROSTATICS */
 956             velec            = _mm256_mul_pd(qq32,rinv32);
 957             felec            = _mm256_mul_pd(velec,rinvsq32);
 958
 959             /* Update potential sum for this i atom from the interaction with this j atom. */
 960             velec            = _mm256_andnot_pd(dummy_mask,velec);
 961             velecsum         = _mm256_add_pd(velecsum,velec);
 962
 963             fscal            = felec;
 964
 965             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 966
 967             /* Calculate temporary vectorial force */
 968             tx               = _mm256_mul_pd(fscal,dx32);
 969             ty               = _mm256_mul_pd(fscal,dy32);
 970             tz               = _mm256_mul_pd(fscal,dz32);
 971
 972             /* Update vectorial force */
 973             fix3             = _mm256_add_pd(fix3,tx);
 974             fiy3             = _mm256_add_pd(fiy3,ty);
 975             fiz3             = _mm256_add_pd(fiz3,tz);
 976
 977             fjx2             = _mm256_add_pd(fjx2,tx);
 978             fjy2             = _mm256_add_pd(fjy2,ty);
 979             fjz2             = _mm256_add_pd(fjz2,tz);
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             /* COULOMB ELECTROSTATICS */
 986             velec            = _mm256_mul_pd(qq33,rinv33);
 987             felec            = _mm256_mul_pd(velec,rinvsq33);
 988
 989             /* Update potential sum for this i atom from the interaction with this j atom. */
 990             velec            = _mm256_andnot_pd(dummy_mask,velec);
 991             velecsum         = _mm256_add_pd(velecsum,velec);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = _mm256_mul_pd(fscal,dx33);
 999             ty               = _mm256_mul_pd(fscal,dy33);
1000             tz               = _mm256_mul_pd(fscal,dz33);
1001
1002             /* Update vectorial force */
1003             fix3             = _mm256_add_pd(fix3,tx);
1004             fiy3             = _mm256_add_pd(fiy3,ty);
1005             fiz3             = _mm256_add_pd(fiz3,tz);
1006
1007             fjx3             = _mm256_add_pd(fjx3,tx);
1008             fjy3             = _mm256_add_pd(fjy3,ty);
1009             fjz3             = _mm256_add_pd(fjz3,tz);
1010
1011             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1012             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1013             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1014             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1015
1016             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1017                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1018                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1019
1020             /* Inner loop uses 278 flops */
1021         }
1022
1023         /* End of innermost loop */
1024
1025         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1026                                                  f+i_coord_offset,fshift+i_shift_offset);
1027
1028         ggid                        = gid[iidx];
1029         /* Update potential energies */
1030         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1031         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1032
1033         /* Increment number of inner iterations */
1034         inneriter                  += j_index_end - j_index_start;
1035
1036         /* Outer loop uses 26 flops */
1037     }
1038
1039     /* Increment number of outer iterations */
1040     outeriter        += nri;
1041
1042     /* Update outer/inner flops */
1043
1044     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*278);
1045 }
1046 /*
1047  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_double
1048  * Electrostatics interaction: Coulomb
1049  * VdW interaction:            LennardJones
1050  * Geometry:                   Water4-Water4
1051  * Calculate force/pot:        Force
1052  */
1053 void
1054 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_double
1055                     (t_nblist                    * gmx_restrict       nlist,
1056                      rvec                        * gmx_restrict          xx,
1057                      rvec                        * gmx_restrict          ff,
1058                      struct t_forcerec           * gmx_restrict          fr,
1059                      t_mdatoms                   * gmx_restrict     mdatoms,
1060                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1061                      t_nrnb                      * gmx_restrict        nrnb)
1062 {
1063     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1064      * just 0 for non-waters.
1065      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1066      * jnr indices corresponding to data put in the four positions in the SIMD register.
1067      */
1068     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1069     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1070     int              jnrA,jnrB,jnrC,jnrD;
1071     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1072     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1073     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1074     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1075     real             rcutoff_scalar;
1076     real             *shiftvec,*fshift,*x,*f;
1077     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1078     real             scratch[4*DIM];
1079     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1080     real *           vdwioffsetptr0;
1081     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1082     real *           vdwioffsetptr1;
1083     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1084     real *           vdwioffsetptr2;
1085     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1086     real *           vdwioffsetptr3;
1087     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1088     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1089     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1090     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1091     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1092     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1093     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1094     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1095     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1096     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1097     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1098     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1099     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1100     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1101     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1102     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1103     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1104     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1105     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1106     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1107     real             *charge;
1108     int              nvdwtype;
1109     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1110     int              *vdwtype;
1111     real             *vdwparam;
1112     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1113     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1114     __m256d          dummy_mask,cutoff_mask;
1115     __m128           tmpmask0,tmpmask1;
1116     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1117     __m256d          one     = _mm256_set1_pd(1.0);
1118     __m256d          two     = _mm256_set1_pd(2.0);
1119     x                = xx[0];
1120     f                = ff[0];
1121
1122     nri              = nlist->nri;
1123     iinr             = nlist->iinr;
1124     jindex           = nlist->jindex;
1125     jjnr             = nlist->jjnr;
1126     shiftidx         = nlist->shift;
1127     gid              = nlist->gid;
1128     shiftvec         = fr->shift_vec[0];
1129     fshift           = fr->fshift[0];
1130     facel            = _mm256_set1_pd(fr->ic->epsfac);
1131     charge           = mdatoms->chargeA;
1132     nvdwtype         = fr->ntype;
1133     vdwparam         = fr->nbfp;
1134     vdwtype          = mdatoms->typeA;
1135
1136     /* Setup water-specific parameters */
1137     inr              = nlist->iinr[0];
1138     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1139     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1140     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1141     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1142
1143     jq1              = _mm256_set1_pd(charge[inr+1]);
1144     jq2              = _mm256_set1_pd(charge[inr+2]);
1145     jq3              = _mm256_set1_pd(charge[inr+3]);
1146     vdwjidx0A        = 2*vdwtype[inr+0];
1147     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1148     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1149     qq11             = _mm256_mul_pd(iq1,jq1);
1150     qq12             = _mm256_mul_pd(iq1,jq2);
1151     qq13             = _mm256_mul_pd(iq1,jq3);
1152     qq21             = _mm256_mul_pd(iq2,jq1);
1153     qq22             = _mm256_mul_pd(iq2,jq2);
1154     qq23             = _mm256_mul_pd(iq2,jq3);
1155     qq31             = _mm256_mul_pd(iq3,jq1);
1156     qq32             = _mm256_mul_pd(iq3,jq2);
1157     qq33             = _mm256_mul_pd(iq3,jq3);
1158
1159     /* Avoid stupid compiler warnings */
1160     jnrA = jnrB = jnrC = jnrD = 0;
1161     j_coord_offsetA = 0;
1162     j_coord_offsetB = 0;
1163     j_coord_offsetC = 0;
1164     j_coord_offsetD = 0;
1165
1166     outeriter        = 0;
1167     inneriter        = 0;
1168
1169     for(iidx=0;iidx<4*DIM;iidx++)
1170     {
1171         scratch[iidx] = 0.0;
1172     }
1173
1174     /* Start outer loop over neighborlists */
1175     for(iidx=0; iidx<nri; iidx++)
1176     {
1177         /* Load shift vector for this list */
1178         i_shift_offset   = DIM*shiftidx[iidx];
1179
1180         /* Load limits for loop over neighbors */
1181         j_index_start    = jindex[iidx];
1182         j_index_end      = jindex[iidx+1];
1183
1184         /* Get outer coordinate index */
1185         inr              = iinr[iidx];
1186         i_coord_offset   = DIM*inr;
1187
1188         /* Load i particle coords and add shift vector */
1189         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1190                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1191
1192         fix0             = _mm256_setzero_pd();
1193         fiy0             = _mm256_setzero_pd();
1194         fiz0             = _mm256_setzero_pd();
1195         fix1             = _mm256_setzero_pd();
1196         fiy1             = _mm256_setzero_pd();
1197         fiz1             = _mm256_setzero_pd();
1198         fix2             = _mm256_setzero_pd();
1199         fiy2             = _mm256_setzero_pd();
1200         fiz2             = _mm256_setzero_pd();
1201         fix3             = _mm256_setzero_pd();
1202         fiy3             = _mm256_setzero_pd();
1203         fiz3             = _mm256_setzero_pd();
1204
1205         /* Start inner kernel loop */
1206         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1207         {
1208
1209             /* Get j neighbor index, and coordinate index */
1210             jnrA             = jjnr[jidx];
1211             jnrB             = jjnr[jidx+1];
1212             jnrC             = jjnr[jidx+2];
1213             jnrD             = jjnr[jidx+3];
1214             j_coord_offsetA  = DIM*jnrA;
1215             j_coord_offsetB  = DIM*jnrB;
1216             j_coord_offsetC  = DIM*jnrC;
1217             j_coord_offsetD  = DIM*jnrD;
1218
1219             /* load j atom coordinates */
1220             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1221                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1222                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1223                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1224
1225             /* Calculate displacement vector */
1226             dx00             = _mm256_sub_pd(ix0,jx0);
1227             dy00             = _mm256_sub_pd(iy0,jy0);
1228             dz00             = _mm256_sub_pd(iz0,jz0);
1229             dx11             = _mm256_sub_pd(ix1,jx1);
1230             dy11             = _mm256_sub_pd(iy1,jy1);
1231             dz11             = _mm256_sub_pd(iz1,jz1);
1232             dx12             = _mm256_sub_pd(ix1,jx2);
1233             dy12             = _mm256_sub_pd(iy1,jy2);
1234             dz12             = _mm256_sub_pd(iz1,jz2);
1235             dx13             = _mm256_sub_pd(ix1,jx3);
1236             dy13             = _mm256_sub_pd(iy1,jy3);
1237             dz13             = _mm256_sub_pd(iz1,jz3);
1238             dx21             = _mm256_sub_pd(ix2,jx1);
1239             dy21             = _mm256_sub_pd(iy2,jy1);
1240             dz21             = _mm256_sub_pd(iz2,jz1);
1241             dx22             = _mm256_sub_pd(ix2,jx2);
1242             dy22             = _mm256_sub_pd(iy2,jy2);
1243             dz22             = _mm256_sub_pd(iz2,jz2);
1244             dx23             = _mm256_sub_pd(ix2,jx3);
1245             dy23             = _mm256_sub_pd(iy2,jy3);
1246             dz23             = _mm256_sub_pd(iz2,jz3);
1247             dx31             = _mm256_sub_pd(ix3,jx1);
1248             dy31             = _mm256_sub_pd(iy3,jy1);
1249             dz31             = _mm256_sub_pd(iz3,jz1);
1250             dx32             = _mm256_sub_pd(ix3,jx2);
1251             dy32             = _mm256_sub_pd(iy3,jy2);
1252             dz32             = _mm256_sub_pd(iz3,jz2);
1253             dx33             = _mm256_sub_pd(ix3,jx3);
1254             dy33             = _mm256_sub_pd(iy3,jy3);
1255             dz33             = _mm256_sub_pd(iz3,jz3);
1256
1257             /* Calculate squared distance and things based on it */
1258             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1259             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1260             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1261             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1262             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1263             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1264             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1265             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1266             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1267             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1268
1269             rinv11           = avx256_invsqrt_d(rsq11);
1270             rinv12           = avx256_invsqrt_d(rsq12);
1271             rinv13           = avx256_invsqrt_d(rsq13);
1272             rinv21           = avx256_invsqrt_d(rsq21);
1273             rinv22           = avx256_invsqrt_d(rsq22);
1274             rinv23           = avx256_invsqrt_d(rsq23);
1275             rinv31           = avx256_invsqrt_d(rsq31);
1276             rinv32           = avx256_invsqrt_d(rsq32);
1277             rinv33           = avx256_invsqrt_d(rsq33);
1278
1279             rinvsq00         = avx256_inv_d(rsq00);
1280             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1281             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1282             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1283             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1284             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1285             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1286             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1287             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1288             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1289
1290             fjx0             = _mm256_setzero_pd();
1291             fjy0             = _mm256_setzero_pd();
1292             fjz0             = _mm256_setzero_pd();
1293             fjx1             = _mm256_setzero_pd();
1294             fjy1             = _mm256_setzero_pd();
1295             fjz1             = _mm256_setzero_pd();
1296             fjx2             = _mm256_setzero_pd();
1297             fjy2             = _mm256_setzero_pd();
1298             fjz2             = _mm256_setzero_pd();
1299             fjx3             = _mm256_setzero_pd();
1300             fjy3             = _mm256_setzero_pd();
1301             fjz3             = _mm256_setzero_pd();
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             /* LENNARD-JONES DISPERSION/REPULSION */
1308
1309             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1310             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1311
1312             fscal            = fvdw;
1313
1314             /* Calculate temporary vectorial force */
1315             tx               = _mm256_mul_pd(fscal,dx00);
1316             ty               = _mm256_mul_pd(fscal,dy00);
1317             tz               = _mm256_mul_pd(fscal,dz00);
1318
1319             /* Update vectorial force */
1320             fix0             = _mm256_add_pd(fix0,tx);
1321             fiy0             = _mm256_add_pd(fiy0,ty);
1322             fiz0             = _mm256_add_pd(fiz0,tz);
1323
1324             fjx0             = _mm256_add_pd(fjx0,tx);
1325             fjy0             = _mm256_add_pd(fjy0,ty);
1326             fjz0             = _mm256_add_pd(fjz0,tz);
1327
1328             /**************************
1329              * CALCULATE INTERACTIONS *
1330              **************************/
1331
1332             /* COULOMB ELECTROSTATICS */
1333             velec            = _mm256_mul_pd(qq11,rinv11);
1334             felec            = _mm256_mul_pd(velec,rinvsq11);
1335
1336             fscal            = felec;
1337
1338             /* Calculate temporary vectorial force */
1339             tx               = _mm256_mul_pd(fscal,dx11);
1340             ty               = _mm256_mul_pd(fscal,dy11);
1341             tz               = _mm256_mul_pd(fscal,dz11);
1342
1343             /* Update vectorial force */
1344             fix1             = _mm256_add_pd(fix1,tx);
1345             fiy1             = _mm256_add_pd(fiy1,ty);
1346             fiz1             = _mm256_add_pd(fiz1,tz);
1347
1348             fjx1             = _mm256_add_pd(fjx1,tx);
1349             fjy1             = _mm256_add_pd(fjy1,ty);
1350             fjz1             = _mm256_add_pd(fjz1,tz);
1351
1352             /**************************
1353              * CALCULATE INTERACTIONS *
1354              **************************/
1355
1356             /* COULOMB ELECTROSTATICS */
1357             velec            = _mm256_mul_pd(qq12,rinv12);
1358             felec            = _mm256_mul_pd(velec,rinvsq12);
1359
1360             fscal            = felec;
1361
1362             /* Calculate temporary vectorial force */
1363             tx               = _mm256_mul_pd(fscal,dx12);
1364             ty               = _mm256_mul_pd(fscal,dy12);
1365             tz               = _mm256_mul_pd(fscal,dz12);
1366
1367             /* Update vectorial force */
1368             fix1             = _mm256_add_pd(fix1,tx);
1369             fiy1             = _mm256_add_pd(fiy1,ty);
1370             fiz1             = _mm256_add_pd(fiz1,tz);
1371
1372             fjx2             = _mm256_add_pd(fjx2,tx);
1373             fjy2             = _mm256_add_pd(fjy2,ty);
1374             fjz2             = _mm256_add_pd(fjz2,tz);
1375
1376             /**************************
1377              * CALCULATE INTERACTIONS *
1378              **************************/
1379
1380             /* COULOMB ELECTROSTATICS */
1381             velec            = _mm256_mul_pd(qq13,rinv13);
1382             felec            = _mm256_mul_pd(velec,rinvsq13);
1383
1384             fscal            = felec;
1385
1386             /* Calculate temporary vectorial force */
1387             tx               = _mm256_mul_pd(fscal,dx13);
1388             ty               = _mm256_mul_pd(fscal,dy13);
1389             tz               = _mm256_mul_pd(fscal,dz13);
1390
1391             /* Update vectorial force */
1392             fix1             = _mm256_add_pd(fix1,tx);
1393             fiy1             = _mm256_add_pd(fiy1,ty);
1394             fiz1             = _mm256_add_pd(fiz1,tz);
1395
1396             fjx3             = _mm256_add_pd(fjx3,tx);
1397             fjy3             = _mm256_add_pd(fjy3,ty);
1398             fjz3             = _mm256_add_pd(fjz3,tz);
1399
1400             /**************************
1401              * CALCULATE INTERACTIONS *
1402              **************************/
1403
1404             /* COULOMB ELECTROSTATICS */
1405             velec            = _mm256_mul_pd(qq21,rinv21);
1406             felec            = _mm256_mul_pd(velec,rinvsq21);
1407
1408             fscal            = felec;
1409
1410             /* Calculate temporary vectorial force */
1411             tx               = _mm256_mul_pd(fscal,dx21);
1412             ty               = _mm256_mul_pd(fscal,dy21);
1413             tz               = _mm256_mul_pd(fscal,dz21);
1414
1415             /* Update vectorial force */
1416             fix2             = _mm256_add_pd(fix2,tx);
1417             fiy2             = _mm256_add_pd(fiy2,ty);
1418             fiz2             = _mm256_add_pd(fiz2,tz);
1419
1420             fjx1             = _mm256_add_pd(fjx1,tx);
1421             fjy1             = _mm256_add_pd(fjy1,ty);
1422             fjz1             = _mm256_add_pd(fjz1,tz);
1423
1424             /**************************
1425              * CALCULATE INTERACTIONS *
1426              **************************/
1427
1428             /* COULOMB ELECTROSTATICS */
1429             velec            = _mm256_mul_pd(qq22,rinv22);
1430             felec            = _mm256_mul_pd(velec,rinvsq22);
1431
1432             fscal            = felec;
1433
1434             /* Calculate temporary vectorial force */
1435             tx               = _mm256_mul_pd(fscal,dx22);
1436             ty               = _mm256_mul_pd(fscal,dy22);
1437             tz               = _mm256_mul_pd(fscal,dz22);
1438
1439             /* Update vectorial force */
1440             fix2             = _mm256_add_pd(fix2,tx);
1441             fiy2             = _mm256_add_pd(fiy2,ty);
1442             fiz2             = _mm256_add_pd(fiz2,tz);
1443
1444             fjx2             = _mm256_add_pd(fjx2,tx);
1445             fjy2             = _mm256_add_pd(fjy2,ty);
1446             fjz2             = _mm256_add_pd(fjz2,tz);
1447
1448             /**************************
1449              * CALCULATE INTERACTIONS *
1450              **************************/
1451
1452             /* COULOMB ELECTROSTATICS */
1453             velec            = _mm256_mul_pd(qq23,rinv23);
1454             felec            = _mm256_mul_pd(velec,rinvsq23);
1455
1456             fscal            = felec;
1457
1458             /* Calculate temporary vectorial force */
1459             tx               = _mm256_mul_pd(fscal,dx23);
1460             ty               = _mm256_mul_pd(fscal,dy23);
1461             tz               = _mm256_mul_pd(fscal,dz23);
1462
1463             /* Update vectorial force */
1464             fix2             = _mm256_add_pd(fix2,tx);
1465             fiy2             = _mm256_add_pd(fiy2,ty);
1466             fiz2             = _mm256_add_pd(fiz2,tz);
1467
1468             fjx3             = _mm256_add_pd(fjx3,tx);
1469             fjy3             = _mm256_add_pd(fjy3,ty);
1470             fjz3             = _mm256_add_pd(fjz3,tz);
1471
1472             /**************************
1473              * CALCULATE INTERACTIONS *
1474              **************************/
1475
1476             /* COULOMB ELECTROSTATICS */
1477             velec            = _mm256_mul_pd(qq31,rinv31);
1478             felec            = _mm256_mul_pd(velec,rinvsq31);
1479
1480             fscal            = felec;
1481
1482             /* Calculate temporary vectorial force */
1483             tx               = _mm256_mul_pd(fscal,dx31);
1484             ty               = _mm256_mul_pd(fscal,dy31);
1485             tz               = _mm256_mul_pd(fscal,dz31);
1486
1487             /* Update vectorial force */
1488             fix3             = _mm256_add_pd(fix3,tx);
1489             fiy3             = _mm256_add_pd(fiy3,ty);
1490             fiz3             = _mm256_add_pd(fiz3,tz);
1491
1492             fjx1             = _mm256_add_pd(fjx1,tx);
1493             fjy1             = _mm256_add_pd(fjy1,ty);
1494             fjz1             = _mm256_add_pd(fjz1,tz);
1495
1496             /**************************
1497              * CALCULATE INTERACTIONS *
1498              **************************/
1499
1500             /* COULOMB ELECTROSTATICS */
1501             velec            = _mm256_mul_pd(qq32,rinv32);
1502             felec            = _mm256_mul_pd(velec,rinvsq32);
1503
1504             fscal            = felec;
1505
1506             /* Calculate temporary vectorial force */
1507             tx               = _mm256_mul_pd(fscal,dx32);
1508             ty               = _mm256_mul_pd(fscal,dy32);
1509             tz               = _mm256_mul_pd(fscal,dz32);
1510
1511             /* Update vectorial force */
1512             fix3             = _mm256_add_pd(fix3,tx);
1513             fiy3             = _mm256_add_pd(fiy3,ty);
1514             fiz3             = _mm256_add_pd(fiz3,tz);
1515
1516             fjx2             = _mm256_add_pd(fjx2,tx);
1517             fjy2             = _mm256_add_pd(fjy2,ty);
1518             fjz2             = _mm256_add_pd(fjz2,tz);
1519
1520             /**************************
1521              * CALCULATE INTERACTIONS *
1522              **************************/
1523
1524             /* COULOMB ELECTROSTATICS */
1525             velec            = _mm256_mul_pd(qq33,rinv33);
1526             felec            = _mm256_mul_pd(velec,rinvsq33);
1527
1528             fscal            = felec;
1529
1530             /* Calculate temporary vectorial force */
1531             tx               = _mm256_mul_pd(fscal,dx33);
1532             ty               = _mm256_mul_pd(fscal,dy33);
1533             tz               = _mm256_mul_pd(fscal,dz33);
1534
1535             /* Update vectorial force */
1536             fix3             = _mm256_add_pd(fix3,tx);
1537             fiy3             = _mm256_add_pd(fiy3,ty);
1538             fiz3             = _mm256_add_pd(fiz3,tz);
1539
1540             fjx3             = _mm256_add_pd(fjx3,tx);
1541             fjy3             = _mm256_add_pd(fjy3,ty);
1542             fjz3             = _mm256_add_pd(fjz3,tz);
1543
1544             fjptrA             = f+j_coord_offsetA;
1545             fjptrB             = f+j_coord_offsetB;
1546             fjptrC             = f+j_coord_offsetC;
1547             fjptrD             = f+j_coord_offsetD;
1548
1549             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1550                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1551                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1552
1553             /* Inner loop uses 264 flops */
1554         }
1555
1556         if(jidx<j_index_end)
1557         {
1558
1559             /* Get j neighbor index, and coordinate index */
1560             jnrlistA         = jjnr[jidx];
1561             jnrlistB         = jjnr[jidx+1];
1562             jnrlistC         = jjnr[jidx+2];
1563             jnrlistD         = jjnr[jidx+3];
1564             /* Sign of each element will be negative for non-real atoms.
1565              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1566              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1567              */
1568             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1569
1570             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1571             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1572             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1573
1574             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1575             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1576             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1577             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1578             j_coord_offsetA  = DIM*jnrA;
1579             j_coord_offsetB  = DIM*jnrB;
1580             j_coord_offsetC  = DIM*jnrC;
1581             j_coord_offsetD  = DIM*jnrD;
1582
1583             /* load j atom coordinates */
1584             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1585                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1586                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1587                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1588
1589             /* Calculate displacement vector */
1590             dx00             = _mm256_sub_pd(ix0,jx0);
1591             dy00             = _mm256_sub_pd(iy0,jy0);
1592             dz00             = _mm256_sub_pd(iz0,jz0);
1593             dx11             = _mm256_sub_pd(ix1,jx1);
1594             dy11             = _mm256_sub_pd(iy1,jy1);
1595             dz11             = _mm256_sub_pd(iz1,jz1);
1596             dx12             = _mm256_sub_pd(ix1,jx2);
1597             dy12             = _mm256_sub_pd(iy1,jy2);
1598             dz12             = _mm256_sub_pd(iz1,jz2);
1599             dx13             = _mm256_sub_pd(ix1,jx3);
1600             dy13             = _mm256_sub_pd(iy1,jy3);
1601             dz13             = _mm256_sub_pd(iz1,jz3);
1602             dx21             = _mm256_sub_pd(ix2,jx1);
1603             dy21             = _mm256_sub_pd(iy2,jy1);
1604             dz21             = _mm256_sub_pd(iz2,jz1);
1605             dx22             = _mm256_sub_pd(ix2,jx2);
1606             dy22             = _mm256_sub_pd(iy2,jy2);
1607             dz22             = _mm256_sub_pd(iz2,jz2);
1608             dx23             = _mm256_sub_pd(ix2,jx3);
1609             dy23             = _mm256_sub_pd(iy2,jy3);
1610             dz23             = _mm256_sub_pd(iz2,jz3);
1611             dx31             = _mm256_sub_pd(ix3,jx1);
1612             dy31             = _mm256_sub_pd(iy3,jy1);
1613             dz31             = _mm256_sub_pd(iz3,jz1);
1614             dx32             = _mm256_sub_pd(ix3,jx2);
1615             dy32             = _mm256_sub_pd(iy3,jy2);
1616             dz32             = _mm256_sub_pd(iz3,jz2);
1617             dx33             = _mm256_sub_pd(ix3,jx3);
1618             dy33             = _mm256_sub_pd(iy3,jy3);
1619             dz33             = _mm256_sub_pd(iz3,jz3);
1620
1621             /* Calculate squared distance and things based on it */
1622             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1623             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1624             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1625             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1626             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1627             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1628             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1629             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1630             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1631             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1632
1633             rinv11           = avx256_invsqrt_d(rsq11);
1634             rinv12           = avx256_invsqrt_d(rsq12);
1635             rinv13           = avx256_invsqrt_d(rsq13);
1636             rinv21           = avx256_invsqrt_d(rsq21);
1637             rinv22           = avx256_invsqrt_d(rsq22);
1638             rinv23           = avx256_invsqrt_d(rsq23);
1639             rinv31           = avx256_invsqrt_d(rsq31);
1640             rinv32           = avx256_invsqrt_d(rsq32);
1641             rinv33           = avx256_invsqrt_d(rsq33);
1642
1643             rinvsq00         = avx256_inv_d(rsq00);
1644             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1645             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1646             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1647             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1648             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1649             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1650             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1651             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1652             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1653
1654             fjx0             = _mm256_setzero_pd();
1655             fjy0             = _mm256_setzero_pd();
1656             fjz0             = _mm256_setzero_pd();
1657             fjx1             = _mm256_setzero_pd();
1658             fjy1             = _mm256_setzero_pd();
1659             fjz1             = _mm256_setzero_pd();
1660             fjx2             = _mm256_setzero_pd();
1661             fjy2             = _mm256_setzero_pd();
1662             fjz2             = _mm256_setzero_pd();
1663             fjx3             = _mm256_setzero_pd();
1664             fjy3             = _mm256_setzero_pd();
1665             fjz3             = _mm256_setzero_pd();
1666
1667             /**************************
1668              * CALCULATE INTERACTIONS *
1669              **************************/
1670
1671             /* LENNARD-JONES DISPERSION/REPULSION */
1672
1673             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1674             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1675
1676             fscal            = fvdw;
1677
1678             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1679
1680             /* Calculate temporary vectorial force */
1681             tx               = _mm256_mul_pd(fscal,dx00);
1682             ty               = _mm256_mul_pd(fscal,dy00);
1683             tz               = _mm256_mul_pd(fscal,dz00);
1684
1685             /* Update vectorial force */
1686             fix0             = _mm256_add_pd(fix0,tx);
1687             fiy0             = _mm256_add_pd(fiy0,ty);
1688             fiz0             = _mm256_add_pd(fiz0,tz);
1689
1690             fjx0             = _mm256_add_pd(fjx0,tx);
1691             fjy0             = _mm256_add_pd(fjy0,ty);
1692             fjz0             = _mm256_add_pd(fjz0,tz);
1693
1694             /**************************
1695              * CALCULATE INTERACTIONS *
1696              **************************/
1697
1698             /* COULOMB ELECTROSTATICS */
1699             velec            = _mm256_mul_pd(qq11,rinv11);
1700             felec            = _mm256_mul_pd(velec,rinvsq11);
1701
1702             fscal            = felec;
1703
1704             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1705
1706             /* Calculate temporary vectorial force */
1707             tx               = _mm256_mul_pd(fscal,dx11);
1708             ty               = _mm256_mul_pd(fscal,dy11);
1709             tz               = _mm256_mul_pd(fscal,dz11);
1710
1711             /* Update vectorial force */
1712             fix1             = _mm256_add_pd(fix1,tx);
1713             fiy1             = _mm256_add_pd(fiy1,ty);
1714             fiz1             = _mm256_add_pd(fiz1,tz);
1715
1716             fjx1             = _mm256_add_pd(fjx1,tx);
1717             fjy1             = _mm256_add_pd(fjy1,ty);
1718             fjz1             = _mm256_add_pd(fjz1,tz);
1719
1720             /**************************
1721              * CALCULATE INTERACTIONS *
1722              **************************/
1723
1724             /* COULOMB ELECTROSTATICS */
1725             velec            = _mm256_mul_pd(qq12,rinv12);
1726             felec            = _mm256_mul_pd(velec,rinvsq12);
1727
1728             fscal            = felec;
1729
1730             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1731
1732             /* Calculate temporary vectorial force */
1733             tx               = _mm256_mul_pd(fscal,dx12);
1734             ty               = _mm256_mul_pd(fscal,dy12);
1735             tz               = _mm256_mul_pd(fscal,dz12);
1736
1737             /* Update vectorial force */
1738             fix1             = _mm256_add_pd(fix1,tx);
1739             fiy1             = _mm256_add_pd(fiy1,ty);
1740             fiz1             = _mm256_add_pd(fiz1,tz);
1741
1742             fjx2             = _mm256_add_pd(fjx2,tx);
1743             fjy2             = _mm256_add_pd(fjy2,ty);
1744             fjz2             = _mm256_add_pd(fjz2,tz);
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             /* COULOMB ELECTROSTATICS */
1751             velec            = _mm256_mul_pd(qq13,rinv13);
1752             felec            = _mm256_mul_pd(velec,rinvsq13);
1753
1754             fscal            = felec;
1755
1756             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1757
1758             /* Calculate temporary vectorial force */
1759             tx               = _mm256_mul_pd(fscal,dx13);
1760             ty               = _mm256_mul_pd(fscal,dy13);
1761             tz               = _mm256_mul_pd(fscal,dz13);
1762
1763             /* Update vectorial force */
1764             fix1             = _mm256_add_pd(fix1,tx);
1765             fiy1             = _mm256_add_pd(fiy1,ty);
1766             fiz1             = _mm256_add_pd(fiz1,tz);
1767
1768             fjx3             = _mm256_add_pd(fjx3,tx);
1769             fjy3             = _mm256_add_pd(fjy3,ty);
1770             fjz3             = _mm256_add_pd(fjz3,tz);
1771
1772             /**************************
1773              * CALCULATE INTERACTIONS *
1774              **************************/
1775
1776             /* COULOMB ELECTROSTATICS */
1777             velec            = _mm256_mul_pd(qq21,rinv21);
1778             felec            = _mm256_mul_pd(velec,rinvsq21);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1783
1784             /* Calculate temporary vectorial force */
1785             tx               = _mm256_mul_pd(fscal,dx21);
1786             ty               = _mm256_mul_pd(fscal,dy21);
1787             tz               = _mm256_mul_pd(fscal,dz21);
1788
1789             /* Update vectorial force */
1790             fix2             = _mm256_add_pd(fix2,tx);
1791             fiy2             = _mm256_add_pd(fiy2,ty);
1792             fiz2             = _mm256_add_pd(fiz2,tz);
1793
1794             fjx1             = _mm256_add_pd(fjx1,tx);
1795             fjy1             = _mm256_add_pd(fjy1,ty);
1796             fjz1             = _mm256_add_pd(fjz1,tz);
1797
1798             /**************************
1799              * CALCULATE INTERACTIONS *
1800              **************************/
1801
1802             /* COULOMB ELECTROSTATICS */
1803             velec            = _mm256_mul_pd(qq22,rinv22);
1804             felec            = _mm256_mul_pd(velec,rinvsq22);
1805
1806             fscal            = felec;
1807
1808             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1809
1810             /* Calculate temporary vectorial force */
1811             tx               = _mm256_mul_pd(fscal,dx22);
1812             ty               = _mm256_mul_pd(fscal,dy22);
1813             tz               = _mm256_mul_pd(fscal,dz22);
1814
1815             /* Update vectorial force */
1816             fix2             = _mm256_add_pd(fix2,tx);
1817             fiy2             = _mm256_add_pd(fiy2,ty);
1818             fiz2             = _mm256_add_pd(fiz2,tz);
1819
1820             fjx2             = _mm256_add_pd(fjx2,tx);
1821             fjy2             = _mm256_add_pd(fjy2,ty);
1822             fjz2             = _mm256_add_pd(fjz2,tz);
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             /* COULOMB ELECTROSTATICS */
1829             velec            = _mm256_mul_pd(qq23,rinv23);
1830             felec            = _mm256_mul_pd(velec,rinvsq23);
1831
1832             fscal            = felec;
1833
1834             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1835
1836             /* Calculate temporary vectorial force */
1837             tx               = _mm256_mul_pd(fscal,dx23);
1838             ty               = _mm256_mul_pd(fscal,dy23);
1839             tz               = _mm256_mul_pd(fscal,dz23);
1840
1841             /* Update vectorial force */
1842             fix2             = _mm256_add_pd(fix2,tx);
1843             fiy2             = _mm256_add_pd(fiy2,ty);
1844             fiz2             = _mm256_add_pd(fiz2,tz);
1845
1846             fjx3             = _mm256_add_pd(fjx3,tx);
1847             fjy3             = _mm256_add_pd(fjy3,ty);
1848             fjz3             = _mm256_add_pd(fjz3,tz);
1849
1850             /**************************
1851              * CALCULATE INTERACTIONS *
1852              **************************/
1853
1854             /* COULOMB ELECTROSTATICS */
1855             velec            = _mm256_mul_pd(qq31,rinv31);
1856             felec            = _mm256_mul_pd(velec,rinvsq31);
1857
1858             fscal            = felec;
1859
1860             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1861
1862             /* Calculate temporary vectorial force */
1863             tx               = _mm256_mul_pd(fscal,dx31);
1864             ty               = _mm256_mul_pd(fscal,dy31);
1865             tz               = _mm256_mul_pd(fscal,dz31);
1866
1867             /* Update vectorial force */
1868             fix3             = _mm256_add_pd(fix3,tx);
1869             fiy3             = _mm256_add_pd(fiy3,ty);
1870             fiz3             = _mm256_add_pd(fiz3,tz);
1871
1872             fjx1             = _mm256_add_pd(fjx1,tx);
1873             fjy1             = _mm256_add_pd(fjy1,ty);
1874             fjz1             = _mm256_add_pd(fjz1,tz);
1875
1876             /**************************
1877              * CALCULATE INTERACTIONS *
1878              **************************/
1879
1880             /* COULOMB ELECTROSTATICS */
1881             velec            = _mm256_mul_pd(qq32,rinv32);
1882             felec            = _mm256_mul_pd(velec,rinvsq32);
1883
1884             fscal            = felec;
1885
1886             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm256_mul_pd(fscal,dx32);
1890             ty               = _mm256_mul_pd(fscal,dy32);
1891             tz               = _mm256_mul_pd(fscal,dz32);
1892
1893             /* Update vectorial force */
1894             fix3             = _mm256_add_pd(fix3,tx);
1895             fiy3             = _mm256_add_pd(fiy3,ty);
1896             fiz3             = _mm256_add_pd(fiz3,tz);
1897
1898             fjx2             = _mm256_add_pd(fjx2,tx);
1899             fjy2             = _mm256_add_pd(fjy2,ty);
1900             fjz2             = _mm256_add_pd(fjz2,tz);
1901
1902             /**************************
1903              * CALCULATE INTERACTIONS *
1904              **************************/
1905
1906             /* COULOMB ELECTROSTATICS */
1907             velec            = _mm256_mul_pd(qq33,rinv33);
1908             felec            = _mm256_mul_pd(velec,rinvsq33);
1909
1910             fscal            = felec;
1911
1912             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1913
1914             /* Calculate temporary vectorial force */
1915             tx               = _mm256_mul_pd(fscal,dx33);
1916             ty               = _mm256_mul_pd(fscal,dy33);
1917             tz               = _mm256_mul_pd(fscal,dz33);
1918
1919             /* Update vectorial force */
1920             fix3             = _mm256_add_pd(fix3,tx);
1921             fiy3             = _mm256_add_pd(fiy3,ty);
1922             fiz3             = _mm256_add_pd(fiz3,tz);
1923
1924             fjx3             = _mm256_add_pd(fjx3,tx);
1925             fjy3             = _mm256_add_pd(fjy3,ty);
1926             fjz3             = _mm256_add_pd(fjz3,tz);
1927
1928             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1929             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1930             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1931             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1932
1933             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1934                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1935                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1936
1937             /* Inner loop uses 264 flops */
1938         }
1939
1940         /* End of innermost loop */
1941
1942         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1943                                                  f+i_coord_offset,fshift+i_shift_offset);
1944
1945         /* Increment number of inner iterations */
1946         inneriter                  += j_index_end - j_index_start;
1947
1948         /* Outer loop uses 24 flops */
1949     }
1950
1951     /* Increment number of outer iterations */
1952     outeriter        += nri;
1953
1954     /* Update outer/inner flops */
1955
1956     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*264);
1957 }