src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single 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_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_single
  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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  79     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  81     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  83     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  90     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  91     __m256i          vfitab;
  92     __m128i          vfitab_lo,vfitab_hi;
  93     __m128i          ifour       = _mm_set1_epi32(4);
  94     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  95     real             *vftab;
  96     __m256           dummy_mask,cutoff_mask;
  97     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  98     __m256           one     = _mm256_set1_ps(1.0);
  99     __m256           two     = _mm256_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm256_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     vftab            = kernel_data->table_vdw->data;
 118     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 119
 120     /* Setup water-specific parameters */
 121     inr              = nlist->iinr[0];
 122     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 123     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 124     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 125     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133     j_coord_offsetE = 0;
 134     j_coord_offsetF = 0;
 135     j_coord_offsetG = 0;
 136     j_coord_offsetH = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     for(iidx=0;iidx<4*DIM;iidx++)
 142     {
 143         scratch[iidx] = 0.0;
 144     }
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 163
 164         fix0             = _mm256_setzero_ps();
 165         fiy0             = _mm256_setzero_ps();
 166         fiz0             = _mm256_setzero_ps();
 167         fix1             = _mm256_setzero_ps();
 168         fiy1             = _mm256_setzero_ps();
 169         fiz1             = _mm256_setzero_ps();
 170         fix2             = _mm256_setzero_ps();
 171         fiy2             = _mm256_setzero_ps();
 172         fiz2             = _mm256_setzero_ps();
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm256_setzero_ps();
 176         vvdwsum          = _mm256_setzero_ps();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             jnrC             = jjnr[jidx+2];
 186             jnrD             = jjnr[jidx+3];
 187             jnrE             = jjnr[jidx+4];
 188             jnrF             = jjnr[jidx+5];
 189             jnrG             = jjnr[jidx+6];
 190             jnrH             = jjnr[jidx+7];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193             j_coord_offsetC  = DIM*jnrC;
 194             j_coord_offsetD  = DIM*jnrD;
 195             j_coord_offsetE  = DIM*jnrE;
 196             j_coord_offsetF  = DIM*jnrF;
 197             j_coord_offsetG  = DIM*jnrG;
 198             j_coord_offsetH  = DIM*jnrH;
 199
 200             /* load j atom coordinates */
 201             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 203                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 204                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 205                                                  &jx0,&jy0,&jz0);
 206
 207             /* Calculate displacement vector */
 208             dx00             = _mm256_sub_ps(ix0,jx0);
 209             dy00             = _mm256_sub_ps(iy0,jy0);
 210             dz00             = _mm256_sub_ps(iz0,jz0);
 211             dx10             = _mm256_sub_ps(ix1,jx0);
 212             dy10             = _mm256_sub_ps(iy1,jy0);
 213             dz10             = _mm256_sub_ps(iz1,jz0);
 214             dx20             = _mm256_sub_ps(ix2,jx0);
 215             dy20             = _mm256_sub_ps(iy2,jy0);
 216             dz20             = _mm256_sub_ps(iz2,jz0);
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 220             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 221             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 222
 223             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 224             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 225             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 226
 227             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 228             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 229             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 230
 231             /* Load parameters for j particles */
 232             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 233                                                                  charge+jnrC+0,charge+jnrD+0,
 234                                                                  charge+jnrE+0,charge+jnrF+0,
 235                                                                  charge+jnrG+0,charge+jnrH+0);
 236             vdwjidx0A        = 2*vdwtype[jnrA+0];
 237             vdwjidx0B        = 2*vdwtype[jnrB+0];
 238             vdwjidx0C        = 2*vdwtype[jnrC+0];
 239             vdwjidx0D        = 2*vdwtype[jnrD+0];
 240             vdwjidx0E        = 2*vdwtype[jnrE+0];
 241             vdwjidx0F        = 2*vdwtype[jnrF+0];
 242             vdwjidx0G        = 2*vdwtype[jnrG+0];
 243             vdwjidx0H        = 2*vdwtype[jnrH+0];
 244
 245             fjx0             = _mm256_setzero_ps();
 246             fjy0             = _mm256_setzero_ps();
 247             fjz0             = _mm256_setzero_ps();
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             r00              = _mm256_mul_ps(rsq00,rinv00);
 254
 255             /* Compute parameters for interactions between i and j atoms */
 256             qq00             = _mm256_mul_ps(iq0,jq0);
 257             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 258                                             vdwioffsetptr0+vdwjidx0B,
 259                                             vdwioffsetptr0+vdwjidx0C,
 260                                             vdwioffsetptr0+vdwjidx0D,
 261                                             vdwioffsetptr0+vdwjidx0E,
 262                                             vdwioffsetptr0+vdwjidx0F,
 263                                             vdwioffsetptr0+vdwjidx0G,
 264                                             vdwioffsetptr0+vdwjidx0H,
 265                                             &c6_00,&c12_00);
 266
 267             /* Calculate table index by multiplying r with table scale and truncate to integer */
 268             rt               = _mm256_mul_ps(r00,vftabscale);
 269             vfitab           = _mm256_cvttps_epi32(rt);
 270             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 271             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 272             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 273             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 274             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 275             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 276
 277             /* COULOMB ELECTROSTATICS */
 278             velec            = _mm256_mul_ps(qq00,rinv00);
 279             felec            = _mm256_mul_ps(velec,rinvsq00);
 280
 281             /* CUBIC SPLINE TABLE DISPERSION */
 282             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 283                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 284             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 285                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 286             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 287                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 288             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 289                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 290             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 291             Heps             = _mm256_mul_ps(vfeps,H);
 292             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 293             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 294             vvdw6            = _mm256_mul_ps(c6_00,VV);
 295             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 296             fvdw6            = _mm256_mul_ps(c6_00,FF);
 297
 298             /* CUBIC SPLINE TABLE REPULSION */
 299             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 300             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 301             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 302                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 303             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 304                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 305             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 306                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 307             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 308                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 309             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 310             Heps             = _mm256_mul_ps(vfeps,H);
 311             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 312             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 313             vvdw12           = _mm256_mul_ps(c12_00,VV);
 314             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 315             fvdw12           = _mm256_mul_ps(c12_00,FF);
 316             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 317             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _mm256_add_ps(velecsum,velec);
 321             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 322
 323             fscal            = _mm256_add_ps(felec,fvdw);
 324
 325             /* Calculate temporary vectorial force */
 326             tx               = _mm256_mul_ps(fscal,dx00);
 327             ty               = _mm256_mul_ps(fscal,dy00);
 328             tz               = _mm256_mul_ps(fscal,dz00);
 329
 330             /* Update vectorial force */
 331             fix0             = _mm256_add_ps(fix0,tx);
 332             fiy0             = _mm256_add_ps(fiy0,ty);
 333             fiz0             = _mm256_add_ps(fiz0,tz);
 334
 335             fjx0             = _mm256_add_ps(fjx0,tx);
 336             fjy0             = _mm256_add_ps(fjy0,ty);
 337             fjz0             = _mm256_add_ps(fjz0,tz);
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             /* Compute parameters for interactions between i and j atoms */
 344             qq10             = _mm256_mul_ps(iq1,jq0);
 345
 346             /* COULOMB ELECTROSTATICS */
 347             velec            = _mm256_mul_ps(qq10,rinv10);
 348             felec            = _mm256_mul_ps(velec,rinvsq10);
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             velecsum         = _mm256_add_ps(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm256_mul_ps(fscal,dx10);
 357             ty               = _mm256_mul_ps(fscal,dy10);
 358             tz               = _mm256_mul_ps(fscal,dz10);
 359
 360             /* Update vectorial force */
 361             fix1             = _mm256_add_ps(fix1,tx);
 362             fiy1             = _mm256_add_ps(fiy1,ty);
 363             fiz1             = _mm256_add_ps(fiz1,tz);
 364
 365             fjx0             = _mm256_add_ps(fjx0,tx);
 366             fjy0             = _mm256_add_ps(fjy0,ty);
 367             fjz0             = _mm256_add_ps(fjz0,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* Compute parameters for interactions between i and j atoms */
 374             qq20             = _mm256_mul_ps(iq2,jq0);
 375
 376             /* COULOMB ELECTROSTATICS */
 377             velec            = _mm256_mul_ps(qq20,rinv20);
 378             felec            = _mm256_mul_ps(velec,rinvsq20);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velecsum         = _mm256_add_ps(velecsum,velec);
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = _mm256_mul_ps(fscal,dx20);
 387             ty               = _mm256_mul_ps(fscal,dy20);
 388             tz               = _mm256_mul_ps(fscal,dz20);
 389
 390             /* Update vectorial force */
 391             fix2             = _mm256_add_ps(fix2,tx);
 392             fiy2             = _mm256_add_ps(fiy2,ty);
 393             fiz2             = _mm256_add_ps(fiz2,tz);
 394
 395             fjx0             = _mm256_add_ps(fjx0,tx);
 396             fjy0             = _mm256_add_ps(fjy0,ty);
 397             fjz0             = _mm256_add_ps(fjz0,tz);
 398
 399             fjptrA             = f+j_coord_offsetA;
 400             fjptrB             = f+j_coord_offsetB;
 401             fjptrC             = f+j_coord_offsetC;
 402             fjptrD             = f+j_coord_offsetD;
 403             fjptrE             = f+j_coord_offsetE;
 404             fjptrF             = f+j_coord_offsetF;
 405             fjptrG             = f+j_coord_offsetG;
 406             fjptrH             = f+j_coord_offsetH;
 407
 408             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 409
 410             /* Inner loop uses 119 flops */
 411         }
 412
 413         if(jidx<j_index_end)
 414         {
 415
 416             /* Get j neighbor index, and coordinate index */
 417             jnrlistA         = jjnr[jidx];
 418             jnrlistB         = jjnr[jidx+1];
 419             jnrlistC         = jjnr[jidx+2];
 420             jnrlistD         = jjnr[jidx+3];
 421             jnrlistE         = jjnr[jidx+4];
 422             jnrlistF         = jjnr[jidx+5];
 423             jnrlistG         = jjnr[jidx+6];
 424             jnrlistH         = jjnr[jidx+7];
 425             /* Sign of each element will be negative for non-real atoms.
 426              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 427              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 428              */
 429             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 430                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 431
 432             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 433             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 434             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 435             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 436             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 437             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 438             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 439             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 440             j_coord_offsetA  = DIM*jnrA;
 441             j_coord_offsetB  = DIM*jnrB;
 442             j_coord_offsetC  = DIM*jnrC;
 443             j_coord_offsetD  = DIM*jnrD;
 444             j_coord_offsetE  = DIM*jnrE;
 445             j_coord_offsetF  = DIM*jnrF;
 446             j_coord_offsetG  = DIM*jnrG;
 447             j_coord_offsetH  = DIM*jnrH;
 448
 449             /* load j atom coordinates */
 450             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 451                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 452                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 453                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 454                                                  &jx0,&jy0,&jz0);
 455
 456             /* Calculate displacement vector */
 457             dx00             = _mm256_sub_ps(ix0,jx0);
 458             dy00             = _mm256_sub_ps(iy0,jy0);
 459             dz00             = _mm256_sub_ps(iz0,jz0);
 460             dx10             = _mm256_sub_ps(ix1,jx0);
 461             dy10             = _mm256_sub_ps(iy1,jy0);
 462             dz10             = _mm256_sub_ps(iz1,jz0);
 463             dx20             = _mm256_sub_ps(ix2,jx0);
 464             dy20             = _mm256_sub_ps(iy2,jy0);
 465             dz20             = _mm256_sub_ps(iz2,jz0);
 466
 467             /* Calculate squared distance and things based on it */
 468             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 469             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 470             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 471
 472             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 473             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 474             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 475
 476             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 477             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 478             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 479
 480             /* Load parameters for j particles */
 481             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 482                                                                  charge+jnrC+0,charge+jnrD+0,
 483                                                                  charge+jnrE+0,charge+jnrF+0,
 484                                                                  charge+jnrG+0,charge+jnrH+0);
 485             vdwjidx0A        = 2*vdwtype[jnrA+0];
 486             vdwjidx0B        = 2*vdwtype[jnrB+0];
 487             vdwjidx0C        = 2*vdwtype[jnrC+0];
 488             vdwjidx0D        = 2*vdwtype[jnrD+0];
 489             vdwjidx0E        = 2*vdwtype[jnrE+0];
 490             vdwjidx0F        = 2*vdwtype[jnrF+0];
 491             vdwjidx0G        = 2*vdwtype[jnrG+0];
 492             vdwjidx0H        = 2*vdwtype[jnrH+0];
 493
 494             fjx0             = _mm256_setzero_ps();
 495             fjy0             = _mm256_setzero_ps();
 496             fjz0             = _mm256_setzero_ps();
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             r00              = _mm256_mul_ps(rsq00,rinv00);
 503             r00              = _mm256_andnot_ps(dummy_mask,r00);
 504
 505             /* Compute parameters for interactions between i and j atoms */
 506             qq00             = _mm256_mul_ps(iq0,jq0);
 507             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 508                                             vdwioffsetptr0+vdwjidx0B,
 509                                             vdwioffsetptr0+vdwjidx0C,
 510                                             vdwioffsetptr0+vdwjidx0D,
 511                                             vdwioffsetptr0+vdwjidx0E,
 512                                             vdwioffsetptr0+vdwjidx0F,
 513                                             vdwioffsetptr0+vdwjidx0G,
 514                                             vdwioffsetptr0+vdwjidx0H,
 515                                             &c6_00,&c12_00);
 516
 517             /* Calculate table index by multiplying r with table scale and truncate to integer */
 518             rt               = _mm256_mul_ps(r00,vftabscale);
 519             vfitab           = _mm256_cvttps_epi32(rt);
 520             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 521             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 522             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 523             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 524             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 525             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 526
 527             /* COULOMB ELECTROSTATICS */
 528             velec            = _mm256_mul_ps(qq00,rinv00);
 529             felec            = _mm256_mul_ps(velec,rinvsq00);
 530
 531             /* CUBIC SPLINE TABLE DISPERSION */
 532             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 533                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 534             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 535                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 536             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 537                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 538             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 539                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 540             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 541             Heps             = _mm256_mul_ps(vfeps,H);
 542             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 543             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 544             vvdw6            = _mm256_mul_ps(c6_00,VV);
 545             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 546             fvdw6            = _mm256_mul_ps(c6_00,FF);
 547
 548             /* CUBIC SPLINE TABLE REPULSION */
 549             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 550             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 551             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 552                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 553             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 554                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 555             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 556                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 557             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 558                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 559             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 560             Heps             = _mm256_mul_ps(vfeps,H);
 561             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 562             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 563             vvdw12           = _mm256_mul_ps(c12_00,VV);
 564             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 565             fvdw12           = _mm256_mul_ps(c12_00,FF);
 566             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 567             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 568
 569             /* Update potential sum for this i atom from the interaction with this j atom. */
 570             velec            = _mm256_andnot_ps(dummy_mask,velec);
 571             velecsum         = _mm256_add_ps(velecsum,velec);
 572             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 573             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 574
 575             fscal            = _mm256_add_ps(felec,fvdw);
 576
 577             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = _mm256_mul_ps(fscal,dx00);
 581             ty               = _mm256_mul_ps(fscal,dy00);
 582             tz               = _mm256_mul_ps(fscal,dz00);
 583
 584             /* Update vectorial force */
 585             fix0             = _mm256_add_ps(fix0,tx);
 586             fiy0             = _mm256_add_ps(fiy0,ty);
 587             fiz0             = _mm256_add_ps(fiz0,tz);
 588
 589             fjx0             = _mm256_add_ps(fjx0,tx);
 590             fjy0             = _mm256_add_ps(fjy0,ty);
 591             fjz0             = _mm256_add_ps(fjz0,tz);
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq10             = _mm256_mul_ps(iq1,jq0);
 599
 600             /* COULOMB ELECTROSTATICS */
 601             velec            = _mm256_mul_ps(qq10,rinv10);
 602             felec            = _mm256_mul_ps(velec,rinvsq10);
 603
 604             /* Update potential sum for this i atom from the interaction with this j atom. */
 605             velec            = _mm256_andnot_ps(dummy_mask,velec);
 606             velecsum         = _mm256_add_ps(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 611
 612             /* Calculate temporary vectorial force */
 613             tx               = _mm256_mul_ps(fscal,dx10);
 614             ty               = _mm256_mul_ps(fscal,dy10);
 615             tz               = _mm256_mul_ps(fscal,dz10);
 616
 617             /* Update vectorial force */
 618             fix1             = _mm256_add_ps(fix1,tx);
 619             fiy1             = _mm256_add_ps(fiy1,ty);
 620             fiz1             = _mm256_add_ps(fiz1,tz);
 621
 622             fjx0             = _mm256_add_ps(fjx0,tx);
 623             fjy0             = _mm256_add_ps(fjy0,ty);
 624             fjz0             = _mm256_add_ps(fjz0,tz);
 625
 626             /**************************
 627              * CALCULATE INTERACTIONS *
 628              **************************/
 629
 630             /* Compute parameters for interactions between i and j atoms */
 631             qq20             = _mm256_mul_ps(iq2,jq0);
 632
 633             /* COULOMB ELECTROSTATICS */
 634             velec            = _mm256_mul_ps(qq20,rinv20);
 635             felec            = _mm256_mul_ps(velec,rinvsq20);
 636
 637             /* Update potential sum for this i atom from the interaction with this j atom. */
 638             velec            = _mm256_andnot_ps(dummy_mask,velec);
 639             velecsum         = _mm256_add_ps(velecsum,velec);
 640
 641             fscal            = felec;
 642
 643             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 644
 645             /* Calculate temporary vectorial force */
 646             tx               = _mm256_mul_ps(fscal,dx20);
 647             ty               = _mm256_mul_ps(fscal,dy20);
 648             tz               = _mm256_mul_ps(fscal,dz20);
 649
 650             /* Update vectorial force */
 651             fix2             = _mm256_add_ps(fix2,tx);
 652             fiy2             = _mm256_add_ps(fiy2,ty);
 653             fiz2             = _mm256_add_ps(fiz2,tz);
 654
 655             fjx0             = _mm256_add_ps(fjx0,tx);
 656             fjy0             = _mm256_add_ps(fjy0,ty);
 657             fjz0             = _mm256_add_ps(fjz0,tz);
 658
 659             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 660             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 661             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 662             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 663             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 664             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 665             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 666             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 667
 668             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 669
 670             /* Inner loop uses 120 flops */
 671         }
 672
 673         /* End of innermost loop */
 674
 675         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 676                                                  f+i_coord_offset,fshift+i_shift_offset);
 677
 678         ggid                        = gid[iidx];
 679         /* Update potential energies */
 680         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 681         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 682
 683         /* Increment number of inner iterations */
 684         inneriter                  += j_index_end - j_index_start;
 685
 686         /* Outer loop uses 20 flops */
 687     }
 688
 689     /* Increment number of outer iterations */
 690     outeriter        += nri;
 691
 692     /* Update outer/inner flops */
 693
 694     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
 695 }
 696 /*
 697  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
 698  * Electrostatics interaction: Coulomb
 699  * VdW interaction:            CubicSplineTable
 700  * Geometry:                   Water3-Particle
 701  * Calculate force/pot:        Force
 702  */
 703 void
 704 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
 705                     (t_nblist * gmx_restrict                nlist,
 706                      rvec * gmx_restrict                    xx,
 707                      rvec * gmx_restrict                    ff,
 708                      t_forcerec * gmx_restrict              fr,
 709                      t_mdatoms * gmx_restrict               mdatoms,
 710                      nb_kernel_data_t * gmx_restrict        kernel_data,
 711                      t_nrnb * gmx_restrict                  nrnb)
 712 {
 713     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 714      * just 0 for non-waters.
 715      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 716      * jnr indices corresponding to data put in the four positions in the SIMD register.
 717      */
 718     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 719     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 720     int              jnrA,jnrB,jnrC,jnrD;
 721     int              jnrE,jnrF,jnrG,jnrH;
 722     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 723     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 724     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 725     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 726     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 727     real             rcutoff_scalar;
 728     real             *shiftvec,*fshift,*x,*f;
 729     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 730     real             scratch[4*DIM];
 731     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 732     real *           vdwioffsetptr0;
 733     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 734     real *           vdwioffsetptr1;
 735     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 736     real *           vdwioffsetptr2;
 737     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 738     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 739     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 740     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 741     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 742     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 743     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 744     real             *charge;
 745     int              nvdwtype;
 746     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 747     int              *vdwtype;
 748     real             *vdwparam;
 749     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 750     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 751     __m256i          vfitab;
 752     __m128i          vfitab_lo,vfitab_hi;
 753     __m128i          ifour       = _mm_set1_epi32(4);
 754     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 755     real             *vftab;
 756     __m256           dummy_mask,cutoff_mask;
 757     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 758     __m256           one     = _mm256_set1_ps(1.0);
 759     __m256           two     = _mm256_set1_ps(2.0);
 760     x                = xx[0];
 761     f                = ff[0];
 762
 763     nri              = nlist->nri;
 764     iinr             = nlist->iinr;
 765     jindex           = nlist->jindex;
 766     jjnr             = nlist->jjnr;
 767     shiftidx         = nlist->shift;
 768     gid              = nlist->gid;
 769     shiftvec         = fr->shift_vec[0];
 770     fshift           = fr->fshift[0];
 771     facel            = _mm256_set1_ps(fr->epsfac);
 772     charge           = mdatoms->chargeA;
 773     nvdwtype         = fr->ntype;
 774     vdwparam         = fr->nbfp;
 775     vdwtype          = mdatoms->typeA;
 776
 777     vftab            = kernel_data->table_vdw->data;
 778     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 779
 780     /* Setup water-specific parameters */
 781     inr              = nlist->iinr[0];
 782     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 783     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 784     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 785     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 786
 787     /* Avoid stupid compiler warnings */
 788     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 789     j_coord_offsetA = 0;
 790     j_coord_offsetB = 0;
 791     j_coord_offsetC = 0;
 792     j_coord_offsetD = 0;
 793     j_coord_offsetE = 0;
 794     j_coord_offsetF = 0;
 795     j_coord_offsetG = 0;
 796     j_coord_offsetH = 0;
 797
 798     outeriter        = 0;
 799     inneriter        = 0;
 800
 801     for(iidx=0;iidx<4*DIM;iidx++)
 802     {
 803         scratch[iidx] = 0.0;
 804     }
 805
 806     /* Start outer loop over neighborlists */
 807     for(iidx=0; iidx<nri; iidx++)
 808     {
 809         /* Load shift vector for this list */
 810         i_shift_offset   = DIM*shiftidx[iidx];
 811
 812         /* Load limits for loop over neighbors */
 813         j_index_start    = jindex[iidx];
 814         j_index_end      = jindex[iidx+1];
 815
 816         /* Get outer coordinate index */
 817         inr              = iinr[iidx];
 818         i_coord_offset   = DIM*inr;
 819
 820         /* Load i particle coords and add shift vector */
 821         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 822                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 823
 824         fix0             = _mm256_setzero_ps();
 825         fiy0             = _mm256_setzero_ps();
 826         fiz0             = _mm256_setzero_ps();
 827         fix1             = _mm256_setzero_ps();
 828         fiy1             = _mm256_setzero_ps();
 829         fiz1             = _mm256_setzero_ps();
 830         fix2             = _mm256_setzero_ps();
 831         fiy2             = _mm256_setzero_ps();
 832         fiz2             = _mm256_setzero_ps();
 833
 834         /* Start inner kernel loop */
 835         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 836         {
 837
 838             /* Get j neighbor index, and coordinate index */
 839             jnrA             = jjnr[jidx];
 840             jnrB             = jjnr[jidx+1];
 841             jnrC             = jjnr[jidx+2];
 842             jnrD             = jjnr[jidx+3];
 843             jnrE             = jjnr[jidx+4];
 844             jnrF             = jjnr[jidx+5];
 845             jnrG             = jjnr[jidx+6];
 846             jnrH             = jjnr[jidx+7];
 847             j_coord_offsetA  = DIM*jnrA;
 848             j_coord_offsetB  = DIM*jnrB;
 849             j_coord_offsetC  = DIM*jnrC;
 850             j_coord_offsetD  = DIM*jnrD;
 851             j_coord_offsetE  = DIM*jnrE;
 852             j_coord_offsetF  = DIM*jnrF;
 853             j_coord_offsetG  = DIM*jnrG;
 854             j_coord_offsetH  = DIM*jnrH;
 855
 856             /* load j atom coordinates */
 857             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 858                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 859                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 860                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 861                                                  &jx0,&jy0,&jz0);
 862
 863             /* Calculate displacement vector */
 864             dx00             = _mm256_sub_ps(ix0,jx0);
 865             dy00             = _mm256_sub_ps(iy0,jy0);
 866             dz00             = _mm256_sub_ps(iz0,jz0);
 867             dx10             = _mm256_sub_ps(ix1,jx0);
 868             dy10             = _mm256_sub_ps(iy1,jy0);
 869             dz10             = _mm256_sub_ps(iz1,jz0);
 870             dx20             = _mm256_sub_ps(ix2,jx0);
 871             dy20             = _mm256_sub_ps(iy2,jy0);
 872             dz20             = _mm256_sub_ps(iz2,jz0);
 873
 874             /* Calculate squared distance and things based on it */
 875             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 876             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 877             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 878
 879             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 880             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 881             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 882
 883             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 884             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 885             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 886
 887             /* Load parameters for j particles */
 888             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 889                                                                  charge+jnrC+0,charge+jnrD+0,
 890                                                                  charge+jnrE+0,charge+jnrF+0,
 891                                                                  charge+jnrG+0,charge+jnrH+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             vdwjidx0E        = 2*vdwtype[jnrE+0];
 897             vdwjidx0F        = 2*vdwtype[jnrF+0];
 898             vdwjidx0G        = 2*vdwtype[jnrG+0];
 899             vdwjidx0H        = 2*vdwtype[jnrH+0];
 900
 901             fjx0             = _mm256_setzero_ps();
 902             fjy0             = _mm256_setzero_ps();
 903             fjz0             = _mm256_setzero_ps();
 904
 905             /**************************
 906              * CALCULATE INTERACTIONS *
 907              **************************/
 908
 909             r00              = _mm256_mul_ps(rsq00,rinv00);
 910
 911             /* Compute parameters for interactions between i and j atoms */
 912             qq00             = _mm256_mul_ps(iq0,jq0);
 913             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 914                                             vdwioffsetptr0+vdwjidx0B,
 915                                             vdwioffsetptr0+vdwjidx0C,
 916                                             vdwioffsetptr0+vdwjidx0D,
 917                                             vdwioffsetptr0+vdwjidx0E,
 918                                             vdwioffsetptr0+vdwjidx0F,
 919                                             vdwioffsetptr0+vdwjidx0G,
 920                                             vdwioffsetptr0+vdwjidx0H,
 921                                             &c6_00,&c12_00);
 922
 923             /* Calculate table index by multiplying r with table scale and truncate to integer */
 924             rt               = _mm256_mul_ps(r00,vftabscale);
 925             vfitab           = _mm256_cvttps_epi32(rt);
 926             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 927             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 928             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 929             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 930             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 931             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 932
 933             /* COULOMB ELECTROSTATICS */
 934             velec            = _mm256_mul_ps(qq00,rinv00);
 935             felec            = _mm256_mul_ps(velec,rinvsq00);
 936
 937             /* CUBIC SPLINE TABLE DISPERSION */
 938             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 939                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 940             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 941                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 942             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 943                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 944             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 945                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 946             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 947             Heps             = _mm256_mul_ps(vfeps,H);
 948             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 949             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 950             fvdw6            = _mm256_mul_ps(c6_00,FF);
 951
 952             /* CUBIC SPLINE TABLE REPULSION */
 953             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 954             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 955             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 956                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 957             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 958                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 959             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 960                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 961             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 962                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 963             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 964             Heps             = _mm256_mul_ps(vfeps,H);
 965             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 966             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 967             fvdw12           = _mm256_mul_ps(c12_00,FF);
 968             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 969
 970             fscal            = _mm256_add_ps(felec,fvdw);
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = _mm256_mul_ps(fscal,dx00);
 974             ty               = _mm256_mul_ps(fscal,dy00);
 975             tz               = _mm256_mul_ps(fscal,dz00);
 976
 977             /* Update vectorial force */
 978             fix0             = _mm256_add_ps(fix0,tx);
 979             fiy0             = _mm256_add_ps(fiy0,ty);
 980             fiz0             = _mm256_add_ps(fiz0,tz);
 981
 982             fjx0             = _mm256_add_ps(fjx0,tx);
 983             fjy0             = _mm256_add_ps(fjy0,ty);
 984             fjz0             = _mm256_add_ps(fjz0,tz);
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             /* Compute parameters for interactions between i and j atoms */
 991             qq10             = _mm256_mul_ps(iq1,jq0);
 992
 993             /* COULOMB ELECTROSTATICS */
 994             velec            = _mm256_mul_ps(qq10,rinv10);
 995             felec            = _mm256_mul_ps(velec,rinvsq10);
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm256_mul_ps(fscal,dx10);
1001             ty               = _mm256_mul_ps(fscal,dy10);
1002             tz               = _mm256_mul_ps(fscal,dz10);
1003
1004             /* Update vectorial force */
1005             fix1             = _mm256_add_ps(fix1,tx);
1006             fiy1             = _mm256_add_ps(fiy1,ty);
1007             fiz1             = _mm256_add_ps(fiz1,tz);
1008
1009             fjx0             = _mm256_add_ps(fjx0,tx);
1010             fjy0             = _mm256_add_ps(fjy0,ty);
1011             fjz0             = _mm256_add_ps(fjz0,tz);
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             /* Compute parameters for interactions between i and j atoms */
1018             qq20             = _mm256_mul_ps(iq2,jq0);
1019
1020             /* COULOMB ELECTROSTATICS */
1021             velec            = _mm256_mul_ps(qq20,rinv20);
1022             felec            = _mm256_mul_ps(velec,rinvsq20);
1023
1024             fscal            = felec;
1025
1026             /* Calculate temporary vectorial force */
1027             tx               = _mm256_mul_ps(fscal,dx20);
1028             ty               = _mm256_mul_ps(fscal,dy20);
1029             tz               = _mm256_mul_ps(fscal,dz20);
1030
1031             /* Update vectorial force */
1032             fix2             = _mm256_add_ps(fix2,tx);
1033             fiy2             = _mm256_add_ps(fiy2,ty);
1034             fiz2             = _mm256_add_ps(fiz2,tz);
1035
1036             fjx0             = _mm256_add_ps(fjx0,tx);
1037             fjy0             = _mm256_add_ps(fjy0,ty);
1038             fjz0             = _mm256_add_ps(fjz0,tz);
1039
1040             fjptrA             = f+j_coord_offsetA;
1041             fjptrB             = f+j_coord_offsetB;
1042             fjptrC             = f+j_coord_offsetC;
1043             fjptrD             = f+j_coord_offsetD;
1044             fjptrE             = f+j_coord_offsetE;
1045             fjptrF             = f+j_coord_offsetF;
1046             fjptrG             = f+j_coord_offsetG;
1047             fjptrH             = f+j_coord_offsetH;
1048
1049             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1050
1051             /* Inner loop uses 108 flops */
1052         }
1053
1054         if(jidx<j_index_end)
1055         {
1056
1057             /* Get j neighbor index, and coordinate index */
1058             jnrlistA         = jjnr[jidx];
1059             jnrlistB         = jjnr[jidx+1];
1060             jnrlistC         = jjnr[jidx+2];
1061             jnrlistD         = jjnr[jidx+3];
1062             jnrlistE         = jjnr[jidx+4];
1063             jnrlistF         = jjnr[jidx+5];
1064             jnrlistG         = jjnr[jidx+6];
1065             jnrlistH         = jjnr[jidx+7];
1066             /* Sign of each element will be negative for non-real atoms.
1067              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1068              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1069              */
1070             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1071                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1072
1073             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1074             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1075             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1076             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1077             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1078             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1079             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1080             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1081             j_coord_offsetA  = DIM*jnrA;
1082             j_coord_offsetB  = DIM*jnrB;
1083             j_coord_offsetC  = DIM*jnrC;
1084             j_coord_offsetD  = DIM*jnrD;
1085             j_coord_offsetE  = DIM*jnrE;
1086             j_coord_offsetF  = DIM*jnrF;
1087             j_coord_offsetG  = DIM*jnrG;
1088             j_coord_offsetH  = DIM*jnrH;
1089
1090             /* load j atom coordinates */
1091             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1092                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1093                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1094                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1095                                                  &jx0,&jy0,&jz0);
1096
1097             /* Calculate displacement vector */
1098             dx00             = _mm256_sub_ps(ix0,jx0);
1099             dy00             = _mm256_sub_ps(iy0,jy0);
1100             dz00             = _mm256_sub_ps(iz0,jz0);
1101             dx10             = _mm256_sub_ps(ix1,jx0);
1102             dy10             = _mm256_sub_ps(iy1,jy0);
1103             dz10             = _mm256_sub_ps(iz1,jz0);
1104             dx20             = _mm256_sub_ps(ix2,jx0);
1105             dy20             = _mm256_sub_ps(iy2,jy0);
1106             dz20             = _mm256_sub_ps(iz2,jz0);
1107
1108             /* Calculate squared distance and things based on it */
1109             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1110             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1111             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1112
1113             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1114             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1115             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1116
1117             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1118             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1119             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1120
1121             /* Load parameters for j particles */
1122             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1123                                                                  charge+jnrC+0,charge+jnrD+0,
1124                                                                  charge+jnrE+0,charge+jnrF+0,
1125                                                                  charge+jnrG+0,charge+jnrH+0);
1126             vdwjidx0A        = 2*vdwtype[jnrA+0];
1127             vdwjidx0B        = 2*vdwtype[jnrB+0];
1128             vdwjidx0C        = 2*vdwtype[jnrC+0];
1129             vdwjidx0D        = 2*vdwtype[jnrD+0];
1130             vdwjidx0E        = 2*vdwtype[jnrE+0];
1131             vdwjidx0F        = 2*vdwtype[jnrF+0];
1132             vdwjidx0G        = 2*vdwtype[jnrG+0];
1133             vdwjidx0H        = 2*vdwtype[jnrH+0];
1134
1135             fjx0             = _mm256_setzero_ps();
1136             fjy0             = _mm256_setzero_ps();
1137             fjz0             = _mm256_setzero_ps();
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             r00              = _mm256_mul_ps(rsq00,rinv00);
1144             r00              = _mm256_andnot_ps(dummy_mask,r00);
1145
1146             /* Compute parameters for interactions between i and j atoms */
1147             qq00             = _mm256_mul_ps(iq0,jq0);
1148             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1149                                             vdwioffsetptr0+vdwjidx0B,
1150                                             vdwioffsetptr0+vdwjidx0C,
1151                                             vdwioffsetptr0+vdwjidx0D,
1152                                             vdwioffsetptr0+vdwjidx0E,
1153                                             vdwioffsetptr0+vdwjidx0F,
1154                                             vdwioffsetptr0+vdwjidx0G,
1155                                             vdwioffsetptr0+vdwjidx0H,
1156                                             &c6_00,&c12_00);
1157
1158             /* Calculate table index by multiplying r with table scale and truncate to integer */
1159             rt               = _mm256_mul_ps(r00,vftabscale);
1160             vfitab           = _mm256_cvttps_epi32(rt);
1161             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1162             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1163             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1164             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1165             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1166             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1167
1168             /* COULOMB ELECTROSTATICS */
1169             velec            = _mm256_mul_ps(qq00,rinv00);
1170             felec            = _mm256_mul_ps(velec,rinvsq00);
1171
1172             /* CUBIC SPLINE TABLE DISPERSION */
1173             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1174                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1175             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1176                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1177             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1178                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1179             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1180                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1181             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1182             Heps             = _mm256_mul_ps(vfeps,H);
1183             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1184             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1185             fvdw6            = _mm256_mul_ps(c6_00,FF);
1186
1187             /* CUBIC SPLINE TABLE REPULSION */
1188             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1189             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1190             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1191                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1192             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1193                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1194             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1195                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1196             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1197                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1198             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1199             Heps             = _mm256_mul_ps(vfeps,H);
1200             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1201             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1202             fvdw12           = _mm256_mul_ps(c12_00,FF);
1203             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1204
1205             fscal            = _mm256_add_ps(felec,fvdw);
1206
1207             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm256_mul_ps(fscal,dx00);
1211             ty               = _mm256_mul_ps(fscal,dy00);
1212             tz               = _mm256_mul_ps(fscal,dz00);
1213
1214             /* Update vectorial force */
1215             fix0             = _mm256_add_ps(fix0,tx);
1216             fiy0             = _mm256_add_ps(fiy0,ty);
1217             fiz0             = _mm256_add_ps(fiz0,tz);
1218
1219             fjx0             = _mm256_add_ps(fjx0,tx);
1220             fjy0             = _mm256_add_ps(fjy0,ty);
1221             fjz0             = _mm256_add_ps(fjz0,tz);
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             /* Compute parameters for interactions between i and j atoms */
1228             qq10             = _mm256_mul_ps(iq1,jq0);
1229
1230             /* COULOMB ELECTROSTATICS */
1231             velec            = _mm256_mul_ps(qq10,rinv10);
1232             felec            = _mm256_mul_ps(velec,rinvsq10);
1233
1234             fscal            = felec;
1235
1236             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1237
1238             /* Calculate temporary vectorial force */
1239             tx               = _mm256_mul_ps(fscal,dx10);
1240             ty               = _mm256_mul_ps(fscal,dy10);
1241             tz               = _mm256_mul_ps(fscal,dz10);
1242
1243             /* Update vectorial force */
1244             fix1             = _mm256_add_ps(fix1,tx);
1245             fiy1             = _mm256_add_ps(fiy1,ty);
1246             fiz1             = _mm256_add_ps(fiz1,tz);
1247
1248             fjx0             = _mm256_add_ps(fjx0,tx);
1249             fjy0             = _mm256_add_ps(fjy0,ty);
1250             fjz0             = _mm256_add_ps(fjz0,tz);
1251
1252             /**************************
1253              * CALCULATE INTERACTIONS *
1254              **************************/
1255
1256             /* Compute parameters for interactions between i and j atoms */
1257             qq20             = _mm256_mul_ps(iq2,jq0);
1258
1259             /* COULOMB ELECTROSTATICS */
1260             velec            = _mm256_mul_ps(qq20,rinv20);
1261             felec            = _mm256_mul_ps(velec,rinvsq20);
1262
1263             fscal            = felec;
1264
1265             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1266
1267             /* Calculate temporary vectorial force */
1268             tx               = _mm256_mul_ps(fscal,dx20);
1269             ty               = _mm256_mul_ps(fscal,dy20);
1270             tz               = _mm256_mul_ps(fscal,dz20);
1271
1272             /* Update vectorial force */
1273             fix2             = _mm256_add_ps(fix2,tx);
1274             fiy2             = _mm256_add_ps(fiy2,ty);
1275             fiz2             = _mm256_add_ps(fiz2,tz);
1276
1277             fjx0             = _mm256_add_ps(fjx0,tx);
1278             fjy0             = _mm256_add_ps(fjy0,ty);
1279             fjz0             = _mm256_add_ps(fjz0,tz);
1280
1281             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1282             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1283             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1284             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1285             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1286             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1287             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1288             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1289
1290             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1291
1292             /* Inner loop uses 109 flops */
1293         }
1294
1295         /* End of innermost loop */
1296
1297         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1298                                                  f+i_coord_offset,fshift+i_shift_offset);
1299
1300         /* Increment number of inner iterations */
1301         inneriter                  += j_index_end - j_index_start;
1302
1303         /* Outer loop uses 18 flops */
1304     }
1305
1306     /* Increment number of outer iterations */
1307     outeriter        += nri;
1308
1309     /* Update outer/inner flops */
1310
1311     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);
1312 }