src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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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  34  */
  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_ElecRF_VdwCSTab_GeomW3P1_VF_avx_256_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 101     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 102     __m128i          vfitab;
 103     __m128i          ifour       = _mm_set1_epi32(4);
 104     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 105     real             *vftab;
 106     __m256d          dummy_mask,cutoff_mask;
 107     __m128           tmpmask0,tmpmask1;
 108     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 109     __m256d          one     = _mm256_set1_pd(1.0);
 110     __m256d          two     = _mm256_set1_pd(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm256_set1_pd(fr->ic->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = _mm256_set1_pd(fr->ic->k_rf);
 125     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 126     crf              = _mm256_set1_pd(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     vftab            = kernel_data->table_vdw->data;
 132     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 137     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 138     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 139     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = jnrC = jnrD = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145     j_coord_offsetC = 0;
 146     j_coord_offsetD = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     for(iidx=0;iidx<4*DIM;iidx++)
 152     {
 153         scratch[iidx] = 0.0;
 154     }
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 172                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 173
 174         fix0             = _mm256_setzero_pd();
 175         fiy0             = _mm256_setzero_pd();
 176         fiz0             = _mm256_setzero_pd();
 177         fix1             = _mm256_setzero_pd();
 178         fiy1             = _mm256_setzero_pd();
 179         fiz1             = _mm256_setzero_pd();
 180         fix2             = _mm256_setzero_pd();
 181         fiy2             = _mm256_setzero_pd();
 182         fiz2             = _mm256_setzero_pd();
 183
 184         /* Reset potential sums */
 185         velecsum         = _mm256_setzero_pd();
 186         vvdwsum          = _mm256_setzero_pd();
 187
 188         /* Start inner kernel loop */
 189         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 190         {
 191
 192             /* Get j neighbor index, and coordinate index */
 193             jnrA             = jjnr[jidx];
 194             jnrB             = jjnr[jidx+1];
 195             jnrC             = jjnr[jidx+2];
 196             jnrD             = jjnr[jidx+3];
 197             j_coord_offsetA  = DIM*jnrA;
 198             j_coord_offsetB  = DIM*jnrB;
 199             j_coord_offsetC  = DIM*jnrC;
 200             j_coord_offsetD  = DIM*jnrD;
 201
 202             /* load j atom coordinates */
 203             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 204                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 205                                                  &jx0,&jy0,&jz0);
 206
 207             /* Calculate displacement vector */
 208             dx00             = _mm256_sub_pd(ix0,jx0);
 209             dy00             = _mm256_sub_pd(iy0,jy0);
 210             dz00             = _mm256_sub_pd(iz0,jz0);
 211             dx10             = _mm256_sub_pd(ix1,jx0);
 212             dy10             = _mm256_sub_pd(iy1,jy0);
 213             dz10             = _mm256_sub_pd(iz1,jz0);
 214             dx20             = _mm256_sub_pd(ix2,jx0);
 215             dy20             = _mm256_sub_pd(iy2,jy0);
 216             dz20             = _mm256_sub_pd(iz2,jz0);
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 220             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 221             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 222
 223             rinv00           = avx256_invsqrt_d(rsq00);
 224             rinv10           = avx256_invsqrt_d(rsq10);
 225             rinv20           = avx256_invsqrt_d(rsq20);
 226
 227             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 228             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 229             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 230
 231             /* Load parameters for j particles */
 232             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 233                                                                  charge+jnrC+0,charge+jnrD+0);
 234             vdwjidx0A        = 2*vdwtype[jnrA+0];
 235             vdwjidx0B        = 2*vdwtype[jnrB+0];
 236             vdwjidx0C        = 2*vdwtype[jnrC+0];
 237             vdwjidx0D        = 2*vdwtype[jnrD+0];
 238
 239             fjx0             = _mm256_setzero_pd();
 240             fjy0             = _mm256_setzero_pd();
 241             fjz0             = _mm256_setzero_pd();
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             r00              = _mm256_mul_pd(rsq00,rinv00);
 248
 249             /* Compute parameters for interactions between i and j atoms */
 250             qq00             = _mm256_mul_pd(iq0,jq0);
 251             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 252                                             vdwioffsetptr0+vdwjidx0B,
 253                                             vdwioffsetptr0+vdwjidx0C,
 254                                             vdwioffsetptr0+vdwjidx0D,
 255                                             &c6_00,&c12_00);
 256
 257             /* Calculate table index by multiplying r with table scale and truncate to integer */
 258             rt               = _mm256_mul_pd(r00,vftabscale);
 259             vfitab           = _mm256_cvttpd_epi32(rt);
 260             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 261             vfitab           = _mm_slli_epi32(vfitab,3);
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 265             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 266
 267             /* CUBIC SPLINE TABLE DISPERSION */
 268             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 269             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 270             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 271             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 272             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 273             Heps             = _mm256_mul_pd(vfeps,H);
 274             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 275             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 276             vvdw6            = _mm256_mul_pd(c6_00,VV);
 277             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 278             fvdw6            = _mm256_mul_pd(c6_00,FF);
 279
 280             /* CUBIC SPLINE TABLE REPULSION */
 281             vfitab           = _mm_add_epi32(vfitab,ifour);
 282             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 283             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 284             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 285             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 286             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 287             Heps             = _mm256_mul_pd(vfeps,H);
 288             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 289             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 290             vvdw12           = _mm256_mul_pd(c12_00,VV);
 291             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 292             fvdw12           = _mm256_mul_pd(c12_00,FF);
 293             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 294             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velecsum         = _mm256_add_pd(velecsum,velec);
 298             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 299
 300             fscal            = _mm256_add_pd(felec,fvdw);
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = _mm256_mul_pd(fscal,dx00);
 304             ty               = _mm256_mul_pd(fscal,dy00);
 305             tz               = _mm256_mul_pd(fscal,dz00);
 306
 307             /* Update vectorial force */
 308             fix0             = _mm256_add_pd(fix0,tx);
 309             fiy0             = _mm256_add_pd(fiy0,ty);
 310             fiz0             = _mm256_add_pd(fiz0,tz);
 311
 312             fjx0             = _mm256_add_pd(fjx0,tx);
 313             fjy0             = _mm256_add_pd(fjy0,ty);
 314             fjz0             = _mm256_add_pd(fjz0,tz);
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             /* Compute parameters for interactions between i and j atoms */
 321             qq10             = _mm256_mul_pd(iq1,jq0);
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 325             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velecsum         = _mm256_add_pd(velecsum,velec);
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm256_mul_pd(fscal,dx10);
 334             ty               = _mm256_mul_pd(fscal,dy10);
 335             tz               = _mm256_mul_pd(fscal,dz10);
 336
 337             /* Update vectorial force */
 338             fix1             = _mm256_add_pd(fix1,tx);
 339             fiy1             = _mm256_add_pd(fiy1,ty);
 340             fiz1             = _mm256_add_pd(fiz1,tz);
 341
 342             fjx0             = _mm256_add_pd(fjx0,tx);
 343             fjy0             = _mm256_add_pd(fjy0,ty);
 344             fjz0             = _mm256_add_pd(fjz0,tz);
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* Compute parameters for interactions between i and j atoms */
 351             qq20             = _mm256_mul_pd(iq2,jq0);
 352
 353             /* REACTION-FIELD ELECTROSTATICS */
 354             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 355             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velecsum         = _mm256_add_pd(velecsum,velec);
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = _mm256_mul_pd(fscal,dx20);
 364             ty               = _mm256_mul_pd(fscal,dy20);
 365             tz               = _mm256_mul_pd(fscal,dz20);
 366
 367             /* Update vectorial force */
 368             fix2             = _mm256_add_pd(fix2,tx);
 369             fiy2             = _mm256_add_pd(fiy2,ty);
 370             fiz2             = _mm256_add_pd(fiz2,tz);
 371
 372             fjx0             = _mm256_add_pd(fjx0,tx);
 373             fjy0             = _mm256_add_pd(fjy0,ty);
 374             fjz0             = _mm256_add_pd(fjz0,tz);
 375
 376             fjptrA             = f+j_coord_offsetA;
 377             fjptrB             = f+j_coord_offsetB;
 378             fjptrC             = f+j_coord_offsetC;
 379             fjptrD             = f+j_coord_offsetD;
 380
 381             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 382
 383             /* Inner loop uses 134 flops */
 384         }
 385
 386         if(jidx<j_index_end)
 387         {
 388
 389             /* Get j neighbor index, and coordinate index */
 390             jnrlistA         = jjnr[jidx];
 391             jnrlistB         = jjnr[jidx+1];
 392             jnrlistC         = jjnr[jidx+2];
 393             jnrlistD         = jjnr[jidx+3];
 394             /* Sign of each element will be negative for non-real atoms.
 395              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 396              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 397              */
 398             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 399
 400             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 401             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 402             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 403
 404             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 405             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 406             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 407             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 408             j_coord_offsetA  = DIM*jnrA;
 409             j_coord_offsetB  = DIM*jnrB;
 410             j_coord_offsetC  = DIM*jnrC;
 411             j_coord_offsetD  = DIM*jnrD;
 412
 413             /* load j atom coordinates */
 414             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 415                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 416                                                  &jx0,&jy0,&jz0);
 417
 418             /* Calculate displacement vector */
 419             dx00             = _mm256_sub_pd(ix0,jx0);
 420             dy00             = _mm256_sub_pd(iy0,jy0);
 421             dz00             = _mm256_sub_pd(iz0,jz0);
 422             dx10             = _mm256_sub_pd(ix1,jx0);
 423             dy10             = _mm256_sub_pd(iy1,jy0);
 424             dz10             = _mm256_sub_pd(iz1,jz0);
 425             dx20             = _mm256_sub_pd(ix2,jx0);
 426             dy20             = _mm256_sub_pd(iy2,jy0);
 427             dz20             = _mm256_sub_pd(iz2,jz0);
 428
 429             /* Calculate squared distance and things based on it */
 430             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 431             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 432             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 433
 434             rinv00           = avx256_invsqrt_d(rsq00);
 435             rinv10           = avx256_invsqrt_d(rsq10);
 436             rinv20           = avx256_invsqrt_d(rsq20);
 437
 438             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 439             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 440             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 441
 442             /* Load parameters for j particles */
 443             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 444                                                                  charge+jnrC+0,charge+jnrD+0);
 445             vdwjidx0A        = 2*vdwtype[jnrA+0];
 446             vdwjidx0B        = 2*vdwtype[jnrB+0];
 447             vdwjidx0C        = 2*vdwtype[jnrC+0];
 448             vdwjidx0D        = 2*vdwtype[jnrD+0];
 449
 450             fjx0             = _mm256_setzero_pd();
 451             fjy0             = _mm256_setzero_pd();
 452             fjz0             = _mm256_setzero_pd();
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             r00              = _mm256_mul_pd(rsq00,rinv00);
 459             r00              = _mm256_andnot_pd(dummy_mask,r00);
 460
 461             /* Compute parameters for interactions between i and j atoms */
 462             qq00             = _mm256_mul_pd(iq0,jq0);
 463             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 464                                             vdwioffsetptr0+vdwjidx0B,
 465                                             vdwioffsetptr0+vdwjidx0C,
 466                                             vdwioffsetptr0+vdwjidx0D,
 467                                             &c6_00,&c12_00);
 468
 469             /* Calculate table index by multiplying r with table scale and truncate to integer */
 470             rt               = _mm256_mul_pd(r00,vftabscale);
 471             vfitab           = _mm256_cvttpd_epi32(rt);
 472             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 473             vfitab           = _mm_slli_epi32(vfitab,3);
 474
 475             /* REACTION-FIELD ELECTROSTATICS */
 476             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 477             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 478
 479             /* CUBIC SPLINE TABLE DISPERSION */
 480             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 481             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 482             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 483             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 484             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 485             Heps             = _mm256_mul_pd(vfeps,H);
 486             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 487             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 488             vvdw6            = _mm256_mul_pd(c6_00,VV);
 489             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 490             fvdw6            = _mm256_mul_pd(c6_00,FF);
 491
 492             /* CUBIC SPLINE TABLE REPULSION */
 493             vfitab           = _mm_add_epi32(vfitab,ifour);
 494             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 495             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 496             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 497             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 498             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 499             Heps             = _mm256_mul_pd(vfeps,H);
 500             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 501             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 502             vvdw12           = _mm256_mul_pd(c12_00,VV);
 503             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 504             fvdw12           = _mm256_mul_pd(c12_00,FF);
 505             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 506             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velec            = _mm256_andnot_pd(dummy_mask,velec);
 510             velecsum         = _mm256_add_pd(velecsum,velec);
 511             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 512             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 513
 514             fscal            = _mm256_add_pd(felec,fvdw);
 515
 516             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 517
 518             /* Calculate temporary vectorial force */
 519             tx               = _mm256_mul_pd(fscal,dx00);
 520             ty               = _mm256_mul_pd(fscal,dy00);
 521             tz               = _mm256_mul_pd(fscal,dz00);
 522
 523             /* Update vectorial force */
 524             fix0             = _mm256_add_pd(fix0,tx);
 525             fiy0             = _mm256_add_pd(fiy0,ty);
 526             fiz0             = _mm256_add_pd(fiz0,tz);
 527
 528             fjx0             = _mm256_add_pd(fjx0,tx);
 529             fjy0             = _mm256_add_pd(fjy0,ty);
 530             fjz0             = _mm256_add_pd(fjz0,tz);
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             qq10             = _mm256_mul_pd(iq1,jq0);
 538
 539             /* REACTION-FIELD ELECTROSTATICS */
 540             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 541             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             velec            = _mm256_andnot_pd(dummy_mask,velec);
 545             velecsum         = _mm256_add_pd(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = _mm256_mul_pd(fscal,dx10);
 553             ty               = _mm256_mul_pd(fscal,dy10);
 554             tz               = _mm256_mul_pd(fscal,dz10);
 555
 556             /* Update vectorial force */
 557             fix1             = _mm256_add_pd(fix1,tx);
 558             fiy1             = _mm256_add_pd(fiy1,ty);
 559             fiz1             = _mm256_add_pd(fiz1,tz);
 560
 561             fjx0             = _mm256_add_pd(fjx0,tx);
 562             fjy0             = _mm256_add_pd(fjy0,ty);
 563             fjz0             = _mm256_add_pd(fjz0,tz);
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             /* Compute parameters for interactions between i and j atoms */
 570             qq20             = _mm256_mul_pd(iq2,jq0);
 571
 572             /* REACTION-FIELD ELECTROSTATICS */
 573             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 574             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 575
 576             /* Update potential sum for this i atom from the interaction with this j atom. */
 577             velec            = _mm256_andnot_pd(dummy_mask,velec);
 578             velecsum         = _mm256_add_pd(velecsum,velec);
 579
 580             fscal            = felec;
 581
 582             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = _mm256_mul_pd(fscal,dx20);
 586             ty               = _mm256_mul_pd(fscal,dy20);
 587             tz               = _mm256_mul_pd(fscal,dz20);
 588
 589             /* Update vectorial force */
 590             fix2             = _mm256_add_pd(fix2,tx);
 591             fiy2             = _mm256_add_pd(fiy2,ty);
 592             fiz2             = _mm256_add_pd(fiz2,tz);
 593
 594             fjx0             = _mm256_add_pd(fjx0,tx);
 595             fjy0             = _mm256_add_pd(fjy0,ty);
 596             fjz0             = _mm256_add_pd(fjz0,tz);
 597
 598             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 599             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 600             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 601             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 602
 603             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 604
 605             /* Inner loop uses 135 flops */
 606         }
 607
 608         /* End of innermost loop */
 609
 610         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 611                                                  f+i_coord_offset,fshift+i_shift_offset);
 612
 613         ggid                        = gid[iidx];
 614         /* Update potential energies */
 615         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 616         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 617
 618         /* Increment number of inner iterations */
 619         inneriter                  += j_index_end - j_index_start;
 620
 621         /* Outer loop uses 20 flops */
 622     }
 623
 624     /* Increment number of outer iterations */
 625     outeriter        += nri;
 626
 627     /* Update outer/inner flops */
 628
 629     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*135);
 630 }
 631 /*
 632  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_double
 633  * Electrostatics interaction: ReactionField
 634  * VdW interaction:            CubicSplineTable
 635  * Geometry:                   Water3-Particle
 636  * Calculate force/pot:        Force
 637  */
 638 void
 639 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_double
 640                     (t_nblist                    * gmx_restrict       nlist,
 641                      rvec                        * gmx_restrict          xx,
 642                      rvec                        * gmx_restrict          ff,
 643                      struct t_forcerec           * gmx_restrict          fr,
 644                      t_mdatoms                   * gmx_restrict     mdatoms,
 645                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 646                      t_nrnb                      * gmx_restrict        nrnb)
 647 {
 648     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 649      * just 0 for non-waters.
 650      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 651      * jnr indices corresponding to data put in the four positions in the SIMD register.
 652      */
 653     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 654     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 655     int              jnrA,jnrB,jnrC,jnrD;
 656     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 657     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 658     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 659     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 660     real             rcutoff_scalar;
 661     real             *shiftvec,*fshift,*x,*f;
 662     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 663     real             scratch[4*DIM];
 664     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 665     real *           vdwioffsetptr0;
 666     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 667     real *           vdwioffsetptr1;
 668     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 669     real *           vdwioffsetptr2;
 670     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 671     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 672     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 673     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 674     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 675     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 676     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 677     real             *charge;
 678     int              nvdwtype;
 679     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 680     int              *vdwtype;
 681     real             *vdwparam;
 682     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 683     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 684     __m128i          vfitab;
 685     __m128i          ifour       = _mm_set1_epi32(4);
 686     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 687     real             *vftab;
 688     __m256d          dummy_mask,cutoff_mask;
 689     __m128           tmpmask0,tmpmask1;
 690     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 691     __m256d          one     = _mm256_set1_pd(1.0);
 692     __m256d          two     = _mm256_set1_pd(2.0);
 693     x                = xx[0];
 694     f                = ff[0];
 695
 696     nri              = nlist->nri;
 697     iinr             = nlist->iinr;
 698     jindex           = nlist->jindex;
 699     jjnr             = nlist->jjnr;
 700     shiftidx         = nlist->shift;
 701     gid              = nlist->gid;
 702     shiftvec         = fr->shift_vec[0];
 703     fshift           = fr->fshift[0];
 704     facel            = _mm256_set1_pd(fr->ic->epsfac);
 705     charge           = mdatoms->chargeA;
 706     krf              = _mm256_set1_pd(fr->ic->k_rf);
 707     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 708     crf              = _mm256_set1_pd(fr->ic->c_rf);
 709     nvdwtype         = fr->ntype;
 710     vdwparam         = fr->nbfp;
 711     vdwtype          = mdatoms->typeA;
 712
 713     vftab            = kernel_data->table_vdw->data;
 714     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 715
 716     /* Setup water-specific parameters */
 717     inr              = nlist->iinr[0];
 718     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 719     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 720     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 721     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 722
 723     /* Avoid stupid compiler warnings */
 724     jnrA = jnrB = jnrC = jnrD = 0;
 725     j_coord_offsetA = 0;
 726     j_coord_offsetB = 0;
 727     j_coord_offsetC = 0;
 728     j_coord_offsetD = 0;
 729
 730     outeriter        = 0;
 731     inneriter        = 0;
 732
 733     for(iidx=0;iidx<4*DIM;iidx++)
 734     {
 735         scratch[iidx] = 0.0;
 736     }
 737
 738     /* Start outer loop over neighborlists */
 739     for(iidx=0; iidx<nri; iidx++)
 740     {
 741         /* Load shift vector for this list */
 742         i_shift_offset   = DIM*shiftidx[iidx];
 743
 744         /* Load limits for loop over neighbors */
 745         j_index_start    = jindex[iidx];
 746         j_index_end      = jindex[iidx+1];
 747
 748         /* Get outer coordinate index */
 749         inr              = iinr[iidx];
 750         i_coord_offset   = DIM*inr;
 751
 752         /* Load i particle coords and add shift vector */
 753         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 754                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 755
 756         fix0             = _mm256_setzero_pd();
 757         fiy0             = _mm256_setzero_pd();
 758         fiz0             = _mm256_setzero_pd();
 759         fix1             = _mm256_setzero_pd();
 760         fiy1             = _mm256_setzero_pd();
 761         fiz1             = _mm256_setzero_pd();
 762         fix2             = _mm256_setzero_pd();
 763         fiy2             = _mm256_setzero_pd();
 764         fiz2             = _mm256_setzero_pd();
 765
 766         /* Start inner kernel loop */
 767         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 768         {
 769
 770             /* Get j neighbor index, and coordinate index */
 771             jnrA             = jjnr[jidx];
 772             jnrB             = jjnr[jidx+1];
 773             jnrC             = jjnr[jidx+2];
 774             jnrD             = jjnr[jidx+3];
 775             j_coord_offsetA  = DIM*jnrA;
 776             j_coord_offsetB  = DIM*jnrB;
 777             j_coord_offsetC  = DIM*jnrC;
 778             j_coord_offsetD  = DIM*jnrD;
 779
 780             /* load j atom coordinates */
 781             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 782                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 783                                                  &jx0,&jy0,&jz0);
 784
 785             /* Calculate displacement vector */
 786             dx00             = _mm256_sub_pd(ix0,jx0);
 787             dy00             = _mm256_sub_pd(iy0,jy0);
 788             dz00             = _mm256_sub_pd(iz0,jz0);
 789             dx10             = _mm256_sub_pd(ix1,jx0);
 790             dy10             = _mm256_sub_pd(iy1,jy0);
 791             dz10             = _mm256_sub_pd(iz1,jz0);
 792             dx20             = _mm256_sub_pd(ix2,jx0);
 793             dy20             = _mm256_sub_pd(iy2,jy0);
 794             dz20             = _mm256_sub_pd(iz2,jz0);
 795
 796             /* Calculate squared distance and things based on it */
 797             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 798             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 799             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 800
 801             rinv00           = avx256_invsqrt_d(rsq00);
 802             rinv10           = avx256_invsqrt_d(rsq10);
 803             rinv20           = avx256_invsqrt_d(rsq20);
 804
 805             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 806             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 807             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 808
 809             /* Load parameters for j particles */
 810             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 811                                                                  charge+jnrC+0,charge+jnrD+0);
 812             vdwjidx0A        = 2*vdwtype[jnrA+0];
 813             vdwjidx0B        = 2*vdwtype[jnrB+0];
 814             vdwjidx0C        = 2*vdwtype[jnrC+0];
 815             vdwjidx0D        = 2*vdwtype[jnrD+0];
 816
 817             fjx0             = _mm256_setzero_pd();
 818             fjy0             = _mm256_setzero_pd();
 819             fjz0             = _mm256_setzero_pd();
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             r00              = _mm256_mul_pd(rsq00,rinv00);
 826
 827             /* Compute parameters for interactions between i and j atoms */
 828             qq00             = _mm256_mul_pd(iq0,jq0);
 829             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 830                                             vdwioffsetptr0+vdwjidx0B,
 831                                             vdwioffsetptr0+vdwjidx0C,
 832                                             vdwioffsetptr0+vdwjidx0D,
 833                                             &c6_00,&c12_00);
 834
 835             /* Calculate table index by multiplying r with table scale and truncate to integer */
 836             rt               = _mm256_mul_pd(r00,vftabscale);
 837             vfitab           = _mm256_cvttpd_epi32(rt);
 838             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 839             vfitab           = _mm_slli_epi32(vfitab,3);
 840
 841             /* REACTION-FIELD ELECTROSTATICS */
 842             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 843
 844             /* CUBIC SPLINE TABLE DISPERSION */
 845             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 846             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 847             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 848             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 849             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 850             Heps             = _mm256_mul_pd(vfeps,H);
 851             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 852             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 853             fvdw6            = _mm256_mul_pd(c6_00,FF);
 854
 855             /* CUBIC SPLINE TABLE REPULSION */
 856             vfitab           = _mm_add_epi32(vfitab,ifour);
 857             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 858             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 859             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 860             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 861             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 862             Heps             = _mm256_mul_pd(vfeps,H);
 863             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 864             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 865             fvdw12           = _mm256_mul_pd(c12_00,FF);
 866             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 867
 868             fscal            = _mm256_add_pd(felec,fvdw);
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = _mm256_mul_pd(fscal,dx00);
 872             ty               = _mm256_mul_pd(fscal,dy00);
 873             tz               = _mm256_mul_pd(fscal,dz00);
 874
 875             /* Update vectorial force */
 876             fix0             = _mm256_add_pd(fix0,tx);
 877             fiy0             = _mm256_add_pd(fiy0,ty);
 878             fiz0             = _mm256_add_pd(fiz0,tz);
 879
 880             fjx0             = _mm256_add_pd(fjx0,tx);
 881             fjy0             = _mm256_add_pd(fjy0,ty);
 882             fjz0             = _mm256_add_pd(fjz0,tz);
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             /* Compute parameters for interactions between i and j atoms */
 889             qq10             = _mm256_mul_pd(iq1,jq0);
 890
 891             /* REACTION-FIELD ELECTROSTATICS */
 892             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 893
 894             fscal            = felec;
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm256_mul_pd(fscal,dx10);
 898             ty               = _mm256_mul_pd(fscal,dy10);
 899             tz               = _mm256_mul_pd(fscal,dz10);
 900
 901             /* Update vectorial force */
 902             fix1             = _mm256_add_pd(fix1,tx);
 903             fiy1             = _mm256_add_pd(fiy1,ty);
 904             fiz1             = _mm256_add_pd(fiz1,tz);
 905
 906             fjx0             = _mm256_add_pd(fjx0,tx);
 907             fjy0             = _mm256_add_pd(fjy0,ty);
 908             fjz0             = _mm256_add_pd(fjz0,tz);
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* Compute parameters for interactions between i and j atoms */
 915             qq20             = _mm256_mul_pd(iq2,jq0);
 916
 917             /* REACTION-FIELD ELECTROSTATICS */
 918             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 919
 920             fscal            = felec;
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = _mm256_mul_pd(fscal,dx20);
 924             ty               = _mm256_mul_pd(fscal,dy20);
 925             tz               = _mm256_mul_pd(fscal,dz20);
 926
 927             /* Update vectorial force */
 928             fix2             = _mm256_add_pd(fix2,tx);
 929             fiy2             = _mm256_add_pd(fiy2,ty);
 930             fiz2             = _mm256_add_pd(fiz2,tz);
 931
 932             fjx0             = _mm256_add_pd(fjx0,tx);
 933             fjy0             = _mm256_add_pd(fjy0,ty);
 934             fjz0             = _mm256_add_pd(fjz0,tz);
 935
 936             fjptrA             = f+j_coord_offsetA;
 937             fjptrB             = f+j_coord_offsetB;
 938             fjptrC             = f+j_coord_offsetC;
 939             fjptrD             = f+j_coord_offsetD;
 940
 941             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 942
 943             /* Inner loop uses 111 flops */
 944         }
 945
 946         if(jidx<j_index_end)
 947         {
 948
 949             /* Get j neighbor index, and coordinate index */
 950             jnrlistA         = jjnr[jidx];
 951             jnrlistB         = jjnr[jidx+1];
 952             jnrlistC         = jjnr[jidx+2];
 953             jnrlistD         = jjnr[jidx+3];
 954             /* Sign of each element will be negative for non-real atoms.
 955              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 956              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 957              */
 958             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 959
 960             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 961             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 962             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 963
 964             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 965             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 966             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 967             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 968             j_coord_offsetA  = DIM*jnrA;
 969             j_coord_offsetB  = DIM*jnrB;
 970             j_coord_offsetC  = DIM*jnrC;
 971             j_coord_offsetD  = DIM*jnrD;
 972
 973             /* load j atom coordinates */
 974             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 975                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 976                                                  &jx0,&jy0,&jz0);
 977
 978             /* Calculate displacement vector */
 979             dx00             = _mm256_sub_pd(ix0,jx0);
 980             dy00             = _mm256_sub_pd(iy0,jy0);
 981             dz00             = _mm256_sub_pd(iz0,jz0);
 982             dx10             = _mm256_sub_pd(ix1,jx0);
 983             dy10             = _mm256_sub_pd(iy1,jy0);
 984             dz10             = _mm256_sub_pd(iz1,jz0);
 985             dx20             = _mm256_sub_pd(ix2,jx0);
 986             dy20             = _mm256_sub_pd(iy2,jy0);
 987             dz20             = _mm256_sub_pd(iz2,jz0);
 988
 989             /* Calculate squared distance and things based on it */
 990             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 991             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 992             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 993
 994             rinv00           = avx256_invsqrt_d(rsq00);
 995             rinv10           = avx256_invsqrt_d(rsq10);
 996             rinv20           = avx256_invsqrt_d(rsq20);
 997
 998             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 999             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1000             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1001
1002             /* Load parameters for j particles */
1003             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1004                                                                  charge+jnrC+0,charge+jnrD+0);
1005             vdwjidx0A        = 2*vdwtype[jnrA+0];
1006             vdwjidx0B        = 2*vdwtype[jnrB+0];
1007             vdwjidx0C        = 2*vdwtype[jnrC+0];
1008             vdwjidx0D        = 2*vdwtype[jnrD+0];
1009
1010             fjx0             = _mm256_setzero_pd();
1011             fjy0             = _mm256_setzero_pd();
1012             fjz0             = _mm256_setzero_pd();
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r00              = _mm256_mul_pd(rsq00,rinv00);
1019             r00              = _mm256_andnot_pd(dummy_mask,r00);
1020
1021             /* Compute parameters for interactions between i and j atoms */
1022             qq00             = _mm256_mul_pd(iq0,jq0);
1023             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1024                                             vdwioffsetptr0+vdwjidx0B,
1025                                             vdwioffsetptr0+vdwjidx0C,
1026                                             vdwioffsetptr0+vdwjidx0D,
1027                                             &c6_00,&c12_00);
1028
1029             /* Calculate table index by multiplying r with table scale and truncate to integer */
1030             rt               = _mm256_mul_pd(r00,vftabscale);
1031             vfitab           = _mm256_cvttpd_epi32(rt);
1032             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1033             vfitab           = _mm_slli_epi32(vfitab,3);
1034
1035             /* REACTION-FIELD ELECTROSTATICS */
1036             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1037
1038             /* CUBIC SPLINE TABLE DISPERSION */
1039             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1040             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1041             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1042             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1043             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1044             Heps             = _mm256_mul_pd(vfeps,H);
1045             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1046             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1047             fvdw6            = _mm256_mul_pd(c6_00,FF);
1048
1049             /* CUBIC SPLINE TABLE REPULSION */
1050             vfitab           = _mm_add_epi32(vfitab,ifour);
1051             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1052             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1053             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1054             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1055             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1056             Heps             = _mm256_mul_pd(vfeps,H);
1057             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1058             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1059             fvdw12           = _mm256_mul_pd(c12_00,FF);
1060             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1061
1062             fscal            = _mm256_add_pd(felec,fvdw);
1063
1064             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = _mm256_mul_pd(fscal,dx00);
1068             ty               = _mm256_mul_pd(fscal,dy00);
1069             tz               = _mm256_mul_pd(fscal,dz00);
1070
1071             /* Update vectorial force */
1072             fix0             = _mm256_add_pd(fix0,tx);
1073             fiy0             = _mm256_add_pd(fiy0,ty);
1074             fiz0             = _mm256_add_pd(fiz0,tz);
1075
1076             fjx0             = _mm256_add_pd(fjx0,tx);
1077             fjy0             = _mm256_add_pd(fjy0,ty);
1078             fjz0             = _mm256_add_pd(fjz0,tz);
1079
1080             /**************************
1081              * CALCULATE INTERACTIONS *
1082              **************************/
1083
1084             /* Compute parameters for interactions between i and j atoms */
1085             qq10             = _mm256_mul_pd(iq1,jq0);
1086
1087             /* REACTION-FIELD ELECTROSTATICS */
1088             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1089
1090             fscal            = felec;
1091
1092             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = _mm256_mul_pd(fscal,dx10);
1096             ty               = _mm256_mul_pd(fscal,dy10);
1097             tz               = _mm256_mul_pd(fscal,dz10);
1098
1099             /* Update vectorial force */
1100             fix1             = _mm256_add_pd(fix1,tx);
1101             fiy1             = _mm256_add_pd(fiy1,ty);
1102             fiz1             = _mm256_add_pd(fiz1,tz);
1103
1104             fjx0             = _mm256_add_pd(fjx0,tx);
1105             fjy0             = _mm256_add_pd(fjy0,ty);
1106             fjz0             = _mm256_add_pd(fjz0,tz);
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             /* Compute parameters for interactions between i and j atoms */
1113             qq20             = _mm256_mul_pd(iq2,jq0);
1114
1115             /* REACTION-FIELD ELECTROSTATICS */
1116             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1117
1118             fscal            = felec;
1119
1120             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = _mm256_mul_pd(fscal,dx20);
1124             ty               = _mm256_mul_pd(fscal,dy20);
1125             tz               = _mm256_mul_pd(fscal,dz20);
1126
1127             /* Update vectorial force */
1128             fix2             = _mm256_add_pd(fix2,tx);
1129             fiy2             = _mm256_add_pd(fiy2,ty);
1130             fiz2             = _mm256_add_pd(fiz2,tz);
1131
1132             fjx0             = _mm256_add_pd(fjx0,tx);
1133             fjy0             = _mm256_add_pd(fjy0,ty);
1134             fjz0             = _mm256_add_pd(fjz0,tz);
1135
1136             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1137             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1138             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1139             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1140
1141             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1142
1143             /* Inner loop uses 112 flops */
1144         }
1145
1146         /* End of innermost loop */
1147
1148         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1149                                                  f+i_coord_offset,fshift+i_shift_offset);
1150
1151         /* Increment number of inner iterations */
1152         inneriter                  += j_index_end - j_index_start;
1153
1154         /* Outer loop uses 18 flops */
1155     }
1156
1157     /* Increment number of outer iterations */
1158     outeriter        += nri;
1159
1160     /* Update outer/inner flops */
1161
1162     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*112);
1163 }