src/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  77     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  80     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  81     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  88     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  89     __m256d          dummy_mask,cutoff_mask;
  90     __m128           tmpmask0,tmpmask1;
  91     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  92     __m256d          one     = _mm256_set1_pd(1.0);
  93     __m256d          two     = _mm256_set1_pd(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm256_set1_pd(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     krf              = _mm256_set1_pd(fr->ic->k_rf);
 108     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 109     crf              = _mm256_set1_pd(fr->ic->c_rf);
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 117     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 118     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 119     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 120
 121     /* Avoid stupid compiler warnings */
 122     jnrA = jnrB = jnrC = jnrD = 0;
 123     j_coord_offsetA = 0;
 124     j_coord_offsetB = 0;
 125     j_coord_offsetC = 0;
 126     j_coord_offsetD = 0;
 127
 128     outeriter        = 0;
 129     inneriter        = 0;
 130
 131     for(iidx=0;iidx<4*DIM;iidx++)
 132     {
 133         scratch[iidx] = 0.0;
 134     }
 135
 136     /* Start outer loop over neighborlists */
 137     for(iidx=0; iidx<nri; iidx++)
 138     {
 139         /* Load shift vector for this list */
 140         i_shift_offset   = DIM*shiftidx[iidx];
 141
 142         /* Load limits for loop over neighbors */
 143         j_index_start    = jindex[iidx];
 144         j_index_end      = jindex[iidx+1];
 145
 146         /* Get outer coordinate index */
 147         inr              = iinr[iidx];
 148         i_coord_offset   = DIM*inr;
 149
 150         /* Load i particle coords and add shift vector */
 151         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 152                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 153
 154         fix0             = _mm256_setzero_pd();
 155         fiy0             = _mm256_setzero_pd();
 156         fiz0             = _mm256_setzero_pd();
 157         fix1             = _mm256_setzero_pd();
 158         fiy1             = _mm256_setzero_pd();
 159         fiz1             = _mm256_setzero_pd();
 160         fix2             = _mm256_setzero_pd();
 161         fiy2             = _mm256_setzero_pd();
 162         fiz2             = _mm256_setzero_pd();
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm256_setzero_pd();
 166         vvdwsum          = _mm256_setzero_pd();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             jnrC             = jjnr[jidx+2];
 176             jnrD             = jjnr[jidx+3];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179             j_coord_offsetC  = DIM*jnrC;
 180             j_coord_offsetD  = DIM*jnrD;
 181
 182             /* load j atom coordinates */
 183             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 185                                                  &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm256_sub_pd(ix0,jx0);
 189             dy00             = _mm256_sub_pd(iy0,jy0);
 190             dz00             = _mm256_sub_pd(iz0,jz0);
 191             dx10             = _mm256_sub_pd(ix1,jx0);
 192             dy10             = _mm256_sub_pd(iy1,jy0);
 193             dz10             = _mm256_sub_pd(iz1,jz0);
 194             dx20             = _mm256_sub_pd(ix2,jx0);
 195             dy20             = _mm256_sub_pd(iy2,jy0);
 196             dz20             = _mm256_sub_pd(iz2,jz0);
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 200             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 201             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 202
 203             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 204             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 205             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 206
 207             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 208             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 209             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 213                                                                  charge+jnrC+0,charge+jnrD+0);
 214             vdwjidx0A        = 2*vdwtype[jnrA+0];
 215             vdwjidx0B        = 2*vdwtype[jnrB+0];
 216             vdwjidx0C        = 2*vdwtype[jnrC+0];
 217             vdwjidx0D        = 2*vdwtype[jnrD+0];
 218
 219             fjx0             = _mm256_setzero_pd();
 220             fjy0             = _mm256_setzero_pd();
 221             fjz0             = _mm256_setzero_pd();
 222
 223             /**************************
 224              * CALCULATE INTERACTIONS *
 225              **************************/
 226
 227             /* Compute parameters for interactions between i and j atoms */
 228             qq00             = _mm256_mul_pd(iq0,jq0);
 229             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 230                                             vdwioffsetptr0+vdwjidx0B,
 231                                             vdwioffsetptr0+vdwjidx0C,
 232                                             vdwioffsetptr0+vdwjidx0D,
 233                                             &c6_00,&c12_00);
 234
 235             /* REACTION-FIELD ELECTROSTATICS */
 236             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 237             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 238
 239             /* LENNARD-JONES DISPERSION/REPULSION */
 240
 241             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 242             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 243             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 244             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 245             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 246
 247             /* Update potential sum for this i atom from the interaction with this j atom. */
 248             velecsum         = _mm256_add_pd(velecsum,velec);
 249             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 250
 251             fscal            = _mm256_add_pd(felec,fvdw);
 252
 253             /* Calculate temporary vectorial force */
 254             tx               = _mm256_mul_pd(fscal,dx00);
 255             ty               = _mm256_mul_pd(fscal,dy00);
 256             tz               = _mm256_mul_pd(fscal,dz00);
 257
 258             /* Update vectorial force */
 259             fix0             = _mm256_add_pd(fix0,tx);
 260             fiy0             = _mm256_add_pd(fiy0,ty);
 261             fiz0             = _mm256_add_pd(fiz0,tz);
 262
 263             fjx0             = _mm256_add_pd(fjx0,tx);
 264             fjy0             = _mm256_add_pd(fjy0,ty);
 265             fjz0             = _mm256_add_pd(fjz0,tz);
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             /* Compute parameters for interactions between i and j atoms */
 272             qq10             = _mm256_mul_pd(iq1,jq0);
 273
 274             /* REACTION-FIELD ELECTROSTATICS */
 275             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 276             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velecsum         = _mm256_add_pd(velecsum,velec);
 280
 281             fscal            = felec;
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = _mm256_mul_pd(fscal,dx10);
 285             ty               = _mm256_mul_pd(fscal,dy10);
 286             tz               = _mm256_mul_pd(fscal,dz10);
 287
 288             /* Update vectorial force */
 289             fix1             = _mm256_add_pd(fix1,tx);
 290             fiy1             = _mm256_add_pd(fiy1,ty);
 291             fiz1             = _mm256_add_pd(fiz1,tz);
 292
 293             fjx0             = _mm256_add_pd(fjx0,tx);
 294             fjy0             = _mm256_add_pd(fjy0,ty);
 295             fjz0             = _mm256_add_pd(fjz0,tz);
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             /* Compute parameters for interactions between i and j atoms */
 302             qq20             = _mm256_mul_pd(iq2,jq0);
 303
 304             /* REACTION-FIELD ELECTROSTATICS */
 305             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 306             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             velecsum         = _mm256_add_pd(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm256_mul_pd(fscal,dx20);
 315             ty               = _mm256_mul_pd(fscal,dy20);
 316             tz               = _mm256_mul_pd(fscal,dz20);
 317
 318             /* Update vectorial force */
 319             fix2             = _mm256_add_pd(fix2,tx);
 320             fiy2             = _mm256_add_pd(fiy2,ty);
 321             fiz2             = _mm256_add_pd(fiz2,tz);
 322
 323             fjx0             = _mm256_add_pd(fjx0,tx);
 324             fjy0             = _mm256_add_pd(fjy0,ty);
 325             fjz0             = _mm256_add_pd(fjz0,tz);
 326
 327             fjptrA             = f+j_coord_offsetA;
 328             fjptrB             = f+j_coord_offsetB;
 329             fjptrC             = f+j_coord_offsetC;
 330             fjptrD             = f+j_coord_offsetD;
 331
 332             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 333
 334             /* Inner loop uses 111 flops */
 335         }
 336
 337         if(jidx<j_index_end)
 338         {
 339
 340             /* Get j neighbor index, and coordinate index */
 341             jnrlistA         = jjnr[jidx];
 342             jnrlistB         = jjnr[jidx+1];
 343             jnrlistC         = jjnr[jidx+2];
 344             jnrlistD         = jjnr[jidx+3];
 345             /* Sign of each element will be negative for non-real atoms.
 346              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 347              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 348              */
 349             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 350
 351             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 352             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 353             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 354
 355             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 356             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 357             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 358             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 359             j_coord_offsetA  = DIM*jnrA;
 360             j_coord_offsetB  = DIM*jnrB;
 361             j_coord_offsetC  = DIM*jnrC;
 362             j_coord_offsetD  = DIM*jnrD;
 363
 364             /* load j atom coordinates */
 365             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 366                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 367                                                  &jx0,&jy0,&jz0);
 368
 369             /* Calculate displacement vector */
 370             dx00             = _mm256_sub_pd(ix0,jx0);
 371             dy00             = _mm256_sub_pd(iy0,jy0);
 372             dz00             = _mm256_sub_pd(iz0,jz0);
 373             dx10             = _mm256_sub_pd(ix1,jx0);
 374             dy10             = _mm256_sub_pd(iy1,jy0);
 375             dz10             = _mm256_sub_pd(iz1,jz0);
 376             dx20             = _mm256_sub_pd(ix2,jx0);
 377             dy20             = _mm256_sub_pd(iy2,jy0);
 378             dz20             = _mm256_sub_pd(iz2,jz0);
 379
 380             /* Calculate squared distance and things based on it */
 381             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 382             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 383             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 384
 385             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 386             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 387             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 388
 389             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 390             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 391             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 392
 393             /* Load parameters for j particles */
 394             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 395                                                                  charge+jnrC+0,charge+jnrD+0);
 396             vdwjidx0A        = 2*vdwtype[jnrA+0];
 397             vdwjidx0B        = 2*vdwtype[jnrB+0];
 398             vdwjidx0C        = 2*vdwtype[jnrC+0];
 399             vdwjidx0D        = 2*vdwtype[jnrD+0];
 400
 401             fjx0             = _mm256_setzero_pd();
 402             fjy0             = _mm256_setzero_pd();
 403             fjz0             = _mm256_setzero_pd();
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* Compute parameters for interactions between i and j atoms */
 410             qq00             = _mm256_mul_pd(iq0,jq0);
 411             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 412                                             vdwioffsetptr0+vdwjidx0B,
 413                                             vdwioffsetptr0+vdwjidx0C,
 414                                             vdwioffsetptr0+vdwjidx0D,
 415                                             &c6_00,&c12_00);
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 419             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 420
 421             /* LENNARD-JONES DISPERSION/REPULSION */
 422
 423             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 424             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 425             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 426             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 427             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velec            = _mm256_andnot_pd(dummy_mask,velec);
 431             velecsum         = _mm256_add_pd(velecsum,velec);
 432             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 433             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 434
 435             fscal            = _mm256_add_pd(felec,fvdw);
 436
 437             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm256_mul_pd(fscal,dx00);
 441             ty               = _mm256_mul_pd(fscal,dy00);
 442             tz               = _mm256_mul_pd(fscal,dz00);
 443
 444             /* Update vectorial force */
 445             fix0             = _mm256_add_pd(fix0,tx);
 446             fiy0             = _mm256_add_pd(fiy0,ty);
 447             fiz0             = _mm256_add_pd(fiz0,tz);
 448
 449             fjx0             = _mm256_add_pd(fjx0,tx);
 450             fjy0             = _mm256_add_pd(fjy0,ty);
 451             fjz0             = _mm256_add_pd(fjz0,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* Compute parameters for interactions between i and j atoms */
 458             qq10             = _mm256_mul_pd(iq1,jq0);
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 462             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velec            = _mm256_andnot_pd(dummy_mask,velec);
 466             velecsum         = _mm256_add_pd(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm256_mul_pd(fscal,dx10);
 474             ty               = _mm256_mul_pd(fscal,dy10);
 475             tz               = _mm256_mul_pd(fscal,dz10);
 476
 477             /* Update vectorial force */
 478             fix1             = _mm256_add_pd(fix1,tx);
 479             fiy1             = _mm256_add_pd(fiy1,ty);
 480             fiz1             = _mm256_add_pd(fiz1,tz);
 481
 482             fjx0             = _mm256_add_pd(fjx0,tx);
 483             fjy0             = _mm256_add_pd(fjy0,ty);
 484             fjz0             = _mm256_add_pd(fjz0,tz);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* Compute parameters for interactions between i and j atoms */
 491             qq20             = _mm256_mul_pd(iq2,jq0);
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 495             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velec            = _mm256_andnot_pd(dummy_mask,velec);
 499             velecsum         = _mm256_add_pd(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = _mm256_mul_pd(fscal,dx20);
 507             ty               = _mm256_mul_pd(fscal,dy20);
 508             tz               = _mm256_mul_pd(fscal,dz20);
 509
 510             /* Update vectorial force */
 511             fix2             = _mm256_add_pd(fix2,tx);
 512             fiy2             = _mm256_add_pd(fiy2,ty);
 513             fiz2             = _mm256_add_pd(fiz2,tz);
 514
 515             fjx0             = _mm256_add_pd(fjx0,tx);
 516             fjy0             = _mm256_add_pd(fjy0,ty);
 517             fjz0             = _mm256_add_pd(fjz0,tz);
 518
 519             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 520             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 521             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 522             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 523
 524             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 525
 526             /* Inner loop uses 111 flops */
 527         }
 528
 529         /* End of innermost loop */
 530
 531         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 532                                                  f+i_coord_offset,fshift+i_shift_offset);
 533
 534         ggid                        = gid[iidx];
 535         /* Update potential energies */
 536         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 537         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 538
 539         /* Increment number of inner iterations */
 540         inneriter                  += j_index_end - j_index_start;
 541
 542         /* Outer loop uses 20 flops */
 543     }
 544
 545     /* Increment number of outer iterations */
 546     outeriter        += nri;
 547
 548     /* Update outer/inner flops */
 549
 550     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*111);
 551 }
 552 /*
 553  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_double
 554  * Electrostatics interaction: ReactionField
 555  * VdW interaction:            LennardJones
 556  * Geometry:                   Water3-Particle
 557  * Calculate force/pot:        Force
 558  */
 559 void
 560 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_double
 561                     (t_nblist * gmx_restrict                nlist,
 562                      rvec * gmx_restrict                    xx,
 563                      rvec * gmx_restrict                    ff,
 564                      t_forcerec * gmx_restrict              fr,
 565                      t_mdatoms * gmx_restrict               mdatoms,
 566                      nb_kernel_data_t * gmx_restrict        kernel_data,
 567                      t_nrnb * gmx_restrict                  nrnb)
 568 {
 569     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 570      * just 0 for non-waters.
 571      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 572      * jnr indices corresponding to data put in the four positions in the SIMD register.
 573      */
 574     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 575     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 576     int              jnrA,jnrB,jnrC,jnrD;
 577     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 578     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 579     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 580     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 581     real             rcutoff_scalar;
 582     real             *shiftvec,*fshift,*x,*f;
 583     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 584     real             scratch[4*DIM];
 585     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 586     real *           vdwioffsetptr0;
 587     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 588     real *           vdwioffsetptr1;
 589     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 590     real *           vdwioffsetptr2;
 591     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 592     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 593     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 594     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 595     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 596     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 597     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 598     real             *charge;
 599     int              nvdwtype;
 600     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 601     int              *vdwtype;
 602     real             *vdwparam;
 603     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 604     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 605     __m256d          dummy_mask,cutoff_mask;
 606     __m128           tmpmask0,tmpmask1;
 607     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 608     __m256d          one     = _mm256_set1_pd(1.0);
 609     __m256d          two     = _mm256_set1_pd(2.0);
 610     x                = xx[0];
 611     f                = ff[0];
 612
 613     nri              = nlist->nri;
 614     iinr             = nlist->iinr;
 615     jindex           = nlist->jindex;
 616     jjnr             = nlist->jjnr;
 617     shiftidx         = nlist->shift;
 618     gid              = nlist->gid;
 619     shiftvec         = fr->shift_vec[0];
 620     fshift           = fr->fshift[0];
 621     facel            = _mm256_set1_pd(fr->epsfac);
 622     charge           = mdatoms->chargeA;
 623     krf              = _mm256_set1_pd(fr->ic->k_rf);
 624     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 625     crf              = _mm256_set1_pd(fr->ic->c_rf);
 626     nvdwtype         = fr->ntype;
 627     vdwparam         = fr->nbfp;
 628     vdwtype          = mdatoms->typeA;
 629
 630     /* Setup water-specific parameters */
 631     inr              = nlist->iinr[0];
 632     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 633     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 634     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 635     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 636
 637     /* Avoid stupid compiler warnings */
 638     jnrA = jnrB = jnrC = jnrD = 0;
 639     j_coord_offsetA = 0;
 640     j_coord_offsetB = 0;
 641     j_coord_offsetC = 0;
 642     j_coord_offsetD = 0;
 643
 644     outeriter        = 0;
 645     inneriter        = 0;
 646
 647     for(iidx=0;iidx<4*DIM;iidx++)
 648     {
 649         scratch[iidx] = 0.0;
 650     }
 651
 652     /* Start outer loop over neighborlists */
 653     for(iidx=0; iidx<nri; iidx++)
 654     {
 655         /* Load shift vector for this list */
 656         i_shift_offset   = DIM*shiftidx[iidx];
 657
 658         /* Load limits for loop over neighbors */
 659         j_index_start    = jindex[iidx];
 660         j_index_end      = jindex[iidx+1];
 661
 662         /* Get outer coordinate index */
 663         inr              = iinr[iidx];
 664         i_coord_offset   = DIM*inr;
 665
 666         /* Load i particle coords and add shift vector */
 667         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 668                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 669
 670         fix0             = _mm256_setzero_pd();
 671         fiy0             = _mm256_setzero_pd();
 672         fiz0             = _mm256_setzero_pd();
 673         fix1             = _mm256_setzero_pd();
 674         fiy1             = _mm256_setzero_pd();
 675         fiz1             = _mm256_setzero_pd();
 676         fix2             = _mm256_setzero_pd();
 677         fiy2             = _mm256_setzero_pd();
 678         fiz2             = _mm256_setzero_pd();
 679
 680         /* Start inner kernel loop */
 681         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 682         {
 683
 684             /* Get j neighbor index, and coordinate index */
 685             jnrA             = jjnr[jidx];
 686             jnrB             = jjnr[jidx+1];
 687             jnrC             = jjnr[jidx+2];
 688             jnrD             = jjnr[jidx+3];
 689             j_coord_offsetA  = DIM*jnrA;
 690             j_coord_offsetB  = DIM*jnrB;
 691             j_coord_offsetC  = DIM*jnrC;
 692             j_coord_offsetD  = DIM*jnrD;
 693
 694             /* load j atom coordinates */
 695             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 696                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 697                                                  &jx0,&jy0,&jz0);
 698
 699             /* Calculate displacement vector */
 700             dx00             = _mm256_sub_pd(ix0,jx0);
 701             dy00             = _mm256_sub_pd(iy0,jy0);
 702             dz00             = _mm256_sub_pd(iz0,jz0);
 703             dx10             = _mm256_sub_pd(ix1,jx0);
 704             dy10             = _mm256_sub_pd(iy1,jy0);
 705             dz10             = _mm256_sub_pd(iz1,jz0);
 706             dx20             = _mm256_sub_pd(ix2,jx0);
 707             dy20             = _mm256_sub_pd(iy2,jy0);
 708             dz20             = _mm256_sub_pd(iz2,jz0);
 709
 710             /* Calculate squared distance and things based on it */
 711             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 712             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 713             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 714
 715             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 716             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 717             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 718
 719             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 720             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 721             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 722
 723             /* Load parameters for j particles */
 724             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 725                                                                  charge+jnrC+0,charge+jnrD+0);
 726             vdwjidx0A        = 2*vdwtype[jnrA+0];
 727             vdwjidx0B        = 2*vdwtype[jnrB+0];
 728             vdwjidx0C        = 2*vdwtype[jnrC+0];
 729             vdwjidx0D        = 2*vdwtype[jnrD+0];
 730
 731             fjx0             = _mm256_setzero_pd();
 732             fjy0             = _mm256_setzero_pd();
 733             fjz0             = _mm256_setzero_pd();
 734
 735             /**************************
 736              * CALCULATE INTERACTIONS *
 737              **************************/
 738
 739             /* Compute parameters for interactions between i and j atoms */
 740             qq00             = _mm256_mul_pd(iq0,jq0);
 741             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 742                                             vdwioffsetptr0+vdwjidx0B,
 743                                             vdwioffsetptr0+vdwjidx0C,
 744                                             vdwioffsetptr0+vdwjidx0D,
 745                                             &c6_00,&c12_00);
 746
 747             /* REACTION-FIELD ELECTROSTATICS */
 748             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 749
 750             /* LENNARD-JONES DISPERSION/REPULSION */
 751
 752             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 753             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 754
 755             fscal            = _mm256_add_pd(felec,fvdw);
 756
 757             /* Calculate temporary vectorial force */
 758             tx               = _mm256_mul_pd(fscal,dx00);
 759             ty               = _mm256_mul_pd(fscal,dy00);
 760             tz               = _mm256_mul_pd(fscal,dz00);
 761
 762             /* Update vectorial force */
 763             fix0             = _mm256_add_pd(fix0,tx);
 764             fiy0             = _mm256_add_pd(fiy0,ty);
 765             fiz0             = _mm256_add_pd(fiz0,tz);
 766
 767             fjx0             = _mm256_add_pd(fjx0,tx);
 768             fjy0             = _mm256_add_pd(fjy0,ty);
 769             fjz0             = _mm256_add_pd(fjz0,tz);
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             /* Compute parameters for interactions between i and j atoms */
 776             qq10             = _mm256_mul_pd(iq1,jq0);
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 780
 781             fscal            = felec;
 782
 783             /* Calculate temporary vectorial force */
 784             tx               = _mm256_mul_pd(fscal,dx10);
 785             ty               = _mm256_mul_pd(fscal,dy10);
 786             tz               = _mm256_mul_pd(fscal,dz10);
 787
 788             /* Update vectorial force */
 789             fix1             = _mm256_add_pd(fix1,tx);
 790             fiy1             = _mm256_add_pd(fiy1,ty);
 791             fiz1             = _mm256_add_pd(fiz1,tz);
 792
 793             fjx0             = _mm256_add_pd(fjx0,tx);
 794             fjy0             = _mm256_add_pd(fjy0,ty);
 795             fjz0             = _mm256_add_pd(fjz0,tz);
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             /* Compute parameters for interactions between i and j atoms */
 802             qq20             = _mm256_mul_pd(iq2,jq0);
 803
 804             /* REACTION-FIELD ELECTROSTATICS */
 805             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 806
 807             fscal            = felec;
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = _mm256_mul_pd(fscal,dx20);
 811             ty               = _mm256_mul_pd(fscal,dy20);
 812             tz               = _mm256_mul_pd(fscal,dz20);
 813
 814             /* Update vectorial force */
 815             fix2             = _mm256_add_pd(fix2,tx);
 816             fiy2             = _mm256_add_pd(fiy2,ty);
 817             fiz2             = _mm256_add_pd(fiz2,tz);
 818
 819             fjx0             = _mm256_add_pd(fjx0,tx);
 820             fjy0             = _mm256_add_pd(fjy0,ty);
 821             fjz0             = _mm256_add_pd(fjz0,tz);
 822
 823             fjptrA             = f+j_coord_offsetA;
 824             fjptrB             = f+j_coord_offsetB;
 825             fjptrC             = f+j_coord_offsetC;
 826             fjptrD             = f+j_coord_offsetD;
 827
 828             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 829
 830             /* Inner loop uses 91 flops */
 831         }
 832
 833         if(jidx<j_index_end)
 834         {
 835
 836             /* Get j neighbor index, and coordinate index */
 837             jnrlistA         = jjnr[jidx];
 838             jnrlistB         = jjnr[jidx+1];
 839             jnrlistC         = jjnr[jidx+2];
 840             jnrlistD         = jjnr[jidx+3];
 841             /* Sign of each element will be negative for non-real atoms.
 842              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 843              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 844              */
 845             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 846
 847             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 848             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 849             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 850
 851             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 852             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 853             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 854             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 855             j_coord_offsetA  = DIM*jnrA;
 856             j_coord_offsetB  = DIM*jnrB;
 857             j_coord_offsetC  = DIM*jnrC;
 858             j_coord_offsetD  = DIM*jnrD;
 859
 860             /* load j atom coordinates */
 861             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 862                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 863                                                  &jx0,&jy0,&jz0);
 864
 865             /* Calculate displacement vector */
 866             dx00             = _mm256_sub_pd(ix0,jx0);
 867             dy00             = _mm256_sub_pd(iy0,jy0);
 868             dz00             = _mm256_sub_pd(iz0,jz0);
 869             dx10             = _mm256_sub_pd(ix1,jx0);
 870             dy10             = _mm256_sub_pd(iy1,jy0);
 871             dz10             = _mm256_sub_pd(iz1,jz0);
 872             dx20             = _mm256_sub_pd(ix2,jx0);
 873             dy20             = _mm256_sub_pd(iy2,jy0);
 874             dz20             = _mm256_sub_pd(iz2,jz0);
 875
 876             /* Calculate squared distance and things based on it */
 877             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 878             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 879             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 880
 881             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 882             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 883             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 884
 885             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 886             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 887             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 888
 889             /* Load parameters for j particles */
 890             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 891                                                                  charge+jnrC+0,charge+jnrD+0);
 892             vdwjidx0A        = 2*vdwtype[jnrA+0];
 893             vdwjidx0B        = 2*vdwtype[jnrB+0];
 894             vdwjidx0C        = 2*vdwtype[jnrC+0];
 895             vdwjidx0D        = 2*vdwtype[jnrD+0];
 896
 897             fjx0             = _mm256_setzero_pd();
 898             fjy0             = _mm256_setzero_pd();
 899             fjz0             = _mm256_setzero_pd();
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             qq00             = _mm256_mul_pd(iq0,jq0);
 907             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 908                                             vdwioffsetptr0+vdwjidx0B,
 909                                             vdwioffsetptr0+vdwjidx0C,
 910                                             vdwioffsetptr0+vdwjidx0D,
 911                                             &c6_00,&c12_00);
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 915
 916             /* LENNARD-JONES DISPERSION/REPULSION */
 917
 918             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 919             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 920
 921             fscal            = _mm256_add_pd(felec,fvdw);
 922
 923             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = _mm256_mul_pd(fscal,dx00);
 927             ty               = _mm256_mul_pd(fscal,dy00);
 928             tz               = _mm256_mul_pd(fscal,dz00);
 929
 930             /* Update vectorial force */
 931             fix0             = _mm256_add_pd(fix0,tx);
 932             fiy0             = _mm256_add_pd(fiy0,ty);
 933             fiz0             = _mm256_add_pd(fiz0,tz);
 934
 935             fjx0             = _mm256_add_pd(fjx0,tx);
 936             fjy0             = _mm256_add_pd(fjy0,ty);
 937             fjz0             = _mm256_add_pd(fjz0,tz);
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* Compute parameters for interactions between i and j atoms */
 944             qq10             = _mm256_mul_pd(iq1,jq0);
 945
 946             /* REACTION-FIELD ELECTROSTATICS */
 947             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = _mm256_mul_pd(fscal,dx10);
 955             ty               = _mm256_mul_pd(fscal,dy10);
 956             tz               = _mm256_mul_pd(fscal,dz10);
 957
 958             /* Update vectorial force */
 959             fix1             = _mm256_add_pd(fix1,tx);
 960             fiy1             = _mm256_add_pd(fiy1,ty);
 961             fiz1             = _mm256_add_pd(fiz1,tz);
 962
 963             fjx0             = _mm256_add_pd(fjx0,tx);
 964             fjy0             = _mm256_add_pd(fjy0,ty);
 965             fjz0             = _mm256_add_pd(fjz0,tz);
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             /* Compute parameters for interactions between i and j atoms */
 972             qq20             = _mm256_mul_pd(iq2,jq0);
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 976
 977             fscal            = felec;
 978
 979             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 980
 981             /* Calculate temporary vectorial force */
 982             tx               = _mm256_mul_pd(fscal,dx20);
 983             ty               = _mm256_mul_pd(fscal,dy20);
 984             tz               = _mm256_mul_pd(fscal,dz20);
 985
 986             /* Update vectorial force */
 987             fix2             = _mm256_add_pd(fix2,tx);
 988             fiy2             = _mm256_add_pd(fiy2,ty);
 989             fiz2             = _mm256_add_pd(fiz2,tz);
 990
 991             fjx0             = _mm256_add_pd(fjx0,tx);
 992             fjy0             = _mm256_add_pd(fjy0,ty);
 993             fjz0             = _mm256_add_pd(fjz0,tz);
 994
 995             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 996             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 997             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 998             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 999
1000             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1001
1002             /* Inner loop uses 91 flops */
1003         }
1004
1005         /* End of innermost loop */
1006
1007         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1008                                                  f+i_coord_offset,fshift+i_shift_offset);
1009
1010         /* Increment number of inner iterations */
1011         inneriter                  += j_index_end - j_index_start;
1012
1013         /* Outer loop uses 18 flops */
1014     }
1015
1016     /* Increment number of outer iterations */
1017     outeriter        += nri;
1018
1019     /* Update outer/inner flops */
1020
1021     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*91);
1022 }