src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     real *           vdwioffsetptr3;
  77     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  79     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  81     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  83     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  84     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  91     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  92     __m128i          vfitab;
  93     __m128i          ifour       = _mm_set1_epi32(4);
  94     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  95     real             *vftab;
  96     __m256d          dummy_mask,cutoff_mask;
  97     __m128           tmpmask0,tmpmask1;
  98     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  99     __m256d          one     = _mm256_set1_pd(1.0);
 100     __m256d          two     = _mm256_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm256_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     krf              = _mm256_set1_pd(fr->ic->k_rf);
 115     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 116     crf              = _mm256_set1_pd(fr->ic->c_rf);
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 127     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 128     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 129     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 130
 131     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 132     rcutoff_scalar   = fr->rcoulomb;
 133     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 134     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = jnrC = jnrD = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140     j_coord_offsetC = 0;
 141     j_coord_offsetD = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     for(iidx=0;iidx<4*DIM;iidx++)
 147     {
 148         scratch[iidx] = 0.0;
 149     }
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _mm256_setzero_pd();
 170         fiy0             = _mm256_setzero_pd();
 171         fiz0             = _mm256_setzero_pd();
 172         fix1             = _mm256_setzero_pd();
 173         fiy1             = _mm256_setzero_pd();
 174         fiz1             = _mm256_setzero_pd();
 175         fix2             = _mm256_setzero_pd();
 176         fiy2             = _mm256_setzero_pd();
 177         fiz2             = _mm256_setzero_pd();
 178         fix3             = _mm256_setzero_pd();
 179         fiy3             = _mm256_setzero_pd();
 180         fiz3             = _mm256_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm256_setzero_pd();
 184         vvdwsum          = _mm256_setzero_pd();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             jnrC             = jjnr[jidx+2];
 194             jnrD             = jjnr[jidx+3];
 195             j_coord_offsetA  = DIM*jnrA;
 196             j_coord_offsetB  = DIM*jnrB;
 197             j_coord_offsetC  = DIM*jnrC;
 198             j_coord_offsetD  = DIM*jnrD;
 199
 200             /* load j atom coordinates */
 201             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 203                                                  &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm256_sub_pd(ix0,jx0);
 207             dy00             = _mm256_sub_pd(iy0,jy0);
 208             dz00             = _mm256_sub_pd(iz0,jz0);
 209             dx10             = _mm256_sub_pd(ix1,jx0);
 210             dy10             = _mm256_sub_pd(iy1,jy0);
 211             dz10             = _mm256_sub_pd(iz1,jz0);
 212             dx20             = _mm256_sub_pd(ix2,jx0);
 213             dy20             = _mm256_sub_pd(iy2,jy0);
 214             dz20             = _mm256_sub_pd(iz2,jz0);
 215             dx30             = _mm256_sub_pd(ix3,jx0);
 216             dy30             = _mm256_sub_pd(iy3,jy0);
 217             dz30             = _mm256_sub_pd(iz3,jz0);
 218
 219             /* Calculate squared distance and things based on it */
 220             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 221             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 222             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 223             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 224
 225             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 226             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 227             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 228             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 229
 230             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 231             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 232             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 233
 234             /* Load parameters for j particles */
 235             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 236                                                                  charge+jnrC+0,charge+jnrD+0);
 237             vdwjidx0A        = 2*vdwtype[jnrA+0];
 238             vdwjidx0B        = 2*vdwtype[jnrB+0];
 239             vdwjidx0C        = 2*vdwtype[jnrC+0];
 240             vdwjidx0D        = 2*vdwtype[jnrD+0];
 241
 242             fjx0             = _mm256_setzero_pd();
 243             fjy0             = _mm256_setzero_pd();
 244             fjz0             = _mm256_setzero_pd();
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _mm256_mul_pd(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 254                                             vdwioffsetptr0+vdwjidx0B,
 255                                             vdwioffsetptr0+vdwjidx0C,
 256                                             vdwioffsetptr0+vdwjidx0D,
 257                                             &c6_00,&c12_00);
 258
 259             /* Calculate table index by multiplying r with table scale and truncate to integer */
 260             rt               = _mm256_mul_pd(r00,vftabscale);
 261             vfitab           = _mm256_cvttpd_epi32(rt);
 262             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 263             vfitab           = _mm_slli_epi32(vfitab,3);
 264
 265             /* CUBIC SPLINE TABLE DISPERSION */
 266             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 267             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 268             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 269             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 270             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 271             Heps             = _mm256_mul_pd(vfeps,H);
 272             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 273             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 274             vvdw6            = _mm256_mul_pd(c6_00,VV);
 275             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 276             fvdw6            = _mm256_mul_pd(c6_00,FF);
 277
 278             /* CUBIC SPLINE TABLE REPULSION */
 279             vfitab           = _mm_add_epi32(vfitab,ifour);
 280             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 281             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 282             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 283             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 284             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 285             Heps             = _mm256_mul_pd(vfeps,H);
 286             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 287             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 288             vvdw12           = _mm256_mul_pd(c12_00,VV);
 289             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 290             fvdw12           = _mm256_mul_pd(c12_00,FF);
 291             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 292             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 296
 297             fscal            = fvdw;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = _mm256_mul_pd(fscal,dx00);
 301             ty               = _mm256_mul_pd(fscal,dy00);
 302             tz               = _mm256_mul_pd(fscal,dz00);
 303
 304             /* Update vectorial force */
 305             fix0             = _mm256_add_pd(fix0,tx);
 306             fiy0             = _mm256_add_pd(fiy0,ty);
 307             fiz0             = _mm256_add_pd(fiz0,tz);
 308
 309             fjx0             = _mm256_add_pd(fjx0,tx);
 310             fjy0             = _mm256_add_pd(fjy0,ty);
 311             fjz0             = _mm256_add_pd(fjz0,tz);
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 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             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 328
 329             /* Update potential sum for this i atom from the interaction with this j atom. */
 330             velec            = _mm256_and_pd(velec,cutoff_mask);
 331             velecsum         = _mm256_add_pd(velecsum,velec);
 332
 333             fscal            = felec;
 334
 335             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = _mm256_mul_pd(fscal,dx10);
 339             ty               = _mm256_mul_pd(fscal,dy10);
 340             tz               = _mm256_mul_pd(fscal,dz10);
 341
 342             /* Update vectorial force */
 343             fix1             = _mm256_add_pd(fix1,tx);
 344             fiy1             = _mm256_add_pd(fiy1,ty);
 345             fiz1             = _mm256_add_pd(fiz1,tz);
 346
 347             fjx0             = _mm256_add_pd(fjx0,tx);
 348             fjy0             = _mm256_add_pd(fjy0,ty);
 349             fjz0             = _mm256_add_pd(fjz0,tz);
 350
 351             }
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 358             {
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq20             = _mm256_mul_pd(iq2,jq0);
 362
 363             /* REACTION-FIELD ELECTROSTATICS */
 364             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 365             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 366
 367             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velec            = _mm256_and_pd(velec,cutoff_mask);
 371             velecsum         = _mm256_add_pd(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = _mm256_mul_pd(fscal,dx20);
 379             ty               = _mm256_mul_pd(fscal,dy20);
 380             tz               = _mm256_mul_pd(fscal,dz20);
 381
 382             /* Update vectorial force */
 383             fix2             = _mm256_add_pd(fix2,tx);
 384             fiy2             = _mm256_add_pd(fiy2,ty);
 385             fiz2             = _mm256_add_pd(fiz2,tz);
 386
 387             fjx0             = _mm256_add_pd(fjx0,tx);
 388             fjy0             = _mm256_add_pd(fjy0,ty);
 389             fjz0             = _mm256_add_pd(fjz0,tz);
 390
 391             }
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 398             {
 399
 400             /* Compute parameters for interactions between i and j atoms */
 401             qq30             = _mm256_mul_pd(iq3,jq0);
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 405             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 406
 407             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm256_and_pd(velec,cutoff_mask);
 411             velecsum         = _mm256_add_pd(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = _mm256_mul_pd(fscal,dx30);
 419             ty               = _mm256_mul_pd(fscal,dy30);
 420             tz               = _mm256_mul_pd(fscal,dz30);
 421
 422             /* Update vectorial force */
 423             fix3             = _mm256_add_pd(fix3,tx);
 424             fiy3             = _mm256_add_pd(fiy3,ty);
 425             fiz3             = _mm256_add_pd(fiz3,tz);
 426
 427             fjx0             = _mm256_add_pd(fjx0,tx);
 428             fjy0             = _mm256_add_pd(fjy0,ty);
 429             fjz0             = _mm256_add_pd(fjz0,tz);
 430
 431             }
 432
 433             fjptrA             = f+j_coord_offsetA;
 434             fjptrB             = f+j_coord_offsetB;
 435             fjptrC             = f+j_coord_offsetC;
 436             fjptrD             = f+j_coord_offsetD;
 437
 438             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 439
 440             /* Inner loop uses 167 flops */
 441         }
 442
 443         if(jidx<j_index_end)
 444         {
 445
 446             /* Get j neighbor index, and coordinate index */
 447             jnrlistA         = jjnr[jidx];
 448             jnrlistB         = jjnr[jidx+1];
 449             jnrlistC         = jjnr[jidx+2];
 450             jnrlistD         = jjnr[jidx+3];
 451             /* Sign of each element will be negative for non-real atoms.
 452              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 453              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 454              */
 455             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 456
 457             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 458             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 459             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 460
 461             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 462             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 463             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 464             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 465             j_coord_offsetA  = DIM*jnrA;
 466             j_coord_offsetB  = DIM*jnrB;
 467             j_coord_offsetC  = DIM*jnrC;
 468             j_coord_offsetD  = DIM*jnrD;
 469
 470             /* load j atom coordinates */
 471             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 472                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 473                                                  &jx0,&jy0,&jz0);
 474
 475             /* Calculate displacement vector */
 476             dx00             = _mm256_sub_pd(ix0,jx0);
 477             dy00             = _mm256_sub_pd(iy0,jy0);
 478             dz00             = _mm256_sub_pd(iz0,jz0);
 479             dx10             = _mm256_sub_pd(ix1,jx0);
 480             dy10             = _mm256_sub_pd(iy1,jy0);
 481             dz10             = _mm256_sub_pd(iz1,jz0);
 482             dx20             = _mm256_sub_pd(ix2,jx0);
 483             dy20             = _mm256_sub_pd(iy2,jy0);
 484             dz20             = _mm256_sub_pd(iz2,jz0);
 485             dx30             = _mm256_sub_pd(ix3,jx0);
 486             dy30             = _mm256_sub_pd(iy3,jy0);
 487             dz30             = _mm256_sub_pd(iz3,jz0);
 488
 489             /* Calculate squared distance and things based on it */
 490             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 491             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 492             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 493             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 494
 495             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 496             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 497             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 498             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 499
 500             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 501             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 502             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 503
 504             /* Load parameters for j particles */
 505             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 506                                                                  charge+jnrC+0,charge+jnrD+0);
 507             vdwjidx0A        = 2*vdwtype[jnrA+0];
 508             vdwjidx0B        = 2*vdwtype[jnrB+0];
 509             vdwjidx0C        = 2*vdwtype[jnrC+0];
 510             vdwjidx0D        = 2*vdwtype[jnrD+0];
 511
 512             fjx0             = _mm256_setzero_pd();
 513             fjy0             = _mm256_setzero_pd();
 514             fjz0             = _mm256_setzero_pd();
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r00              = _mm256_mul_pd(rsq00,rinv00);
 521             r00              = _mm256_andnot_pd(dummy_mask,r00);
 522
 523             /* Compute parameters for interactions between i and j atoms */
 524             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 525                                             vdwioffsetptr0+vdwjidx0B,
 526                                             vdwioffsetptr0+vdwjidx0C,
 527                                             vdwioffsetptr0+vdwjidx0D,
 528                                             &c6_00,&c12_00);
 529
 530             /* Calculate table index by multiplying r with table scale and truncate to integer */
 531             rt               = _mm256_mul_pd(r00,vftabscale);
 532             vfitab           = _mm256_cvttpd_epi32(rt);
 533             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 534             vfitab           = _mm_slli_epi32(vfitab,3);
 535
 536             /* CUBIC SPLINE TABLE DISPERSION */
 537             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 538             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 539             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 540             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 541             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 542             Heps             = _mm256_mul_pd(vfeps,H);
 543             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 544             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 545             vvdw6            = _mm256_mul_pd(c6_00,VV);
 546             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 547             fvdw6            = _mm256_mul_pd(c6_00,FF);
 548
 549             /* CUBIC SPLINE TABLE REPULSION */
 550             vfitab           = _mm_add_epi32(vfitab,ifour);
 551             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 552             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 553             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 554             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 555             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 556             Heps             = _mm256_mul_pd(vfeps,H);
 557             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 558             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 559             vvdw12           = _mm256_mul_pd(c12_00,VV);
 560             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 561             fvdw12           = _mm256_mul_pd(c12_00,FF);
 562             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 563             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 564
 565             /* Update potential sum for this i atom from the interaction with this j atom. */
 566             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 567             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 568
 569             fscal            = fvdw;
 570
 571             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 572
 573             /* Calculate temporary vectorial force */
 574             tx               = _mm256_mul_pd(fscal,dx00);
 575             ty               = _mm256_mul_pd(fscal,dy00);
 576             tz               = _mm256_mul_pd(fscal,dz00);
 577
 578             /* Update vectorial force */
 579             fix0             = _mm256_add_pd(fix0,tx);
 580             fiy0             = _mm256_add_pd(fiy0,ty);
 581             fiz0             = _mm256_add_pd(fiz0,tz);
 582
 583             fjx0             = _mm256_add_pd(fjx0,tx);
 584             fjy0             = _mm256_add_pd(fjy0,ty);
 585             fjz0             = _mm256_add_pd(fjz0,tz);
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 592             {
 593
 594             /* Compute parameters for interactions between i and j atoms */
 595             qq10             = _mm256_mul_pd(iq1,jq0);
 596
 597             /* REACTION-FIELD ELECTROSTATICS */
 598             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 599             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 600
 601             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 602
 603             /* Update potential sum for this i atom from the interaction with this j atom. */
 604             velec            = _mm256_and_pd(velec,cutoff_mask);
 605             velec            = _mm256_andnot_pd(dummy_mask,velec);
 606             velecsum         = _mm256_add_pd(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 611
 612             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = _mm256_mul_pd(fscal,dx10);
 616             ty               = _mm256_mul_pd(fscal,dy10);
 617             tz               = _mm256_mul_pd(fscal,dz10);
 618
 619             /* Update vectorial force */
 620             fix1             = _mm256_add_pd(fix1,tx);
 621             fiy1             = _mm256_add_pd(fiy1,ty);
 622             fiz1             = _mm256_add_pd(fiz1,tz);
 623
 624             fjx0             = _mm256_add_pd(fjx0,tx);
 625             fjy0             = _mm256_add_pd(fjy0,ty);
 626             fjz0             = _mm256_add_pd(fjz0,tz);
 627
 628             }
 629
 630             /**************************
 631              * CALCULATE INTERACTIONS *
 632              **************************/
 633
 634             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 635             {
 636
 637             /* Compute parameters for interactions between i and j atoms */
 638             qq20             = _mm256_mul_pd(iq2,jq0);
 639
 640             /* REACTION-FIELD ELECTROSTATICS */
 641             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 642             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 643
 644             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 645
 646             /* Update potential sum for this i atom from the interaction with this j atom. */
 647             velec            = _mm256_and_pd(velec,cutoff_mask);
 648             velec            = _mm256_andnot_pd(dummy_mask,velec);
 649             velecsum         = _mm256_add_pd(velecsum,velec);
 650
 651             fscal            = felec;
 652
 653             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 654
 655             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 656
 657             /* Calculate temporary vectorial force */
 658             tx               = _mm256_mul_pd(fscal,dx20);
 659             ty               = _mm256_mul_pd(fscal,dy20);
 660             tz               = _mm256_mul_pd(fscal,dz20);
 661
 662             /* Update vectorial force */
 663             fix2             = _mm256_add_pd(fix2,tx);
 664             fiy2             = _mm256_add_pd(fiy2,ty);
 665             fiz2             = _mm256_add_pd(fiz2,tz);
 666
 667             fjx0             = _mm256_add_pd(fjx0,tx);
 668             fjy0             = _mm256_add_pd(fjy0,ty);
 669             fjz0             = _mm256_add_pd(fjz0,tz);
 670
 671             }
 672
 673             /**************************
 674              * CALCULATE INTERACTIONS *
 675              **************************/
 676
 677             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 678             {
 679
 680             /* Compute parameters for interactions between i and j atoms */
 681             qq30             = _mm256_mul_pd(iq3,jq0);
 682
 683             /* REACTION-FIELD ELECTROSTATICS */
 684             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 685             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 686
 687             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 688
 689             /* Update potential sum for this i atom from the interaction with this j atom. */
 690             velec            = _mm256_and_pd(velec,cutoff_mask);
 691             velec            = _mm256_andnot_pd(dummy_mask,velec);
 692             velecsum         = _mm256_add_pd(velecsum,velec);
 693
 694             fscal            = felec;
 695
 696             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 697
 698             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm256_mul_pd(fscal,dx30);
 702             ty               = _mm256_mul_pd(fscal,dy30);
 703             tz               = _mm256_mul_pd(fscal,dz30);
 704
 705             /* Update vectorial force */
 706             fix3             = _mm256_add_pd(fix3,tx);
 707             fiy3             = _mm256_add_pd(fiy3,ty);
 708             fiz3             = _mm256_add_pd(fiz3,tz);
 709
 710             fjx0             = _mm256_add_pd(fjx0,tx);
 711             fjy0             = _mm256_add_pd(fjy0,ty);
 712             fjz0             = _mm256_add_pd(fjz0,tz);
 713
 714             }
 715
 716             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 717             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 718             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 719             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 720
 721             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 722
 723             /* Inner loop uses 168 flops */
 724         }
 725
 726         /* End of innermost loop */
 727
 728         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 729                                                  f+i_coord_offset,fshift+i_shift_offset);
 730
 731         ggid                        = gid[iidx];
 732         /* Update potential energies */
 733         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 734         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 735
 736         /* Increment number of inner iterations */
 737         inneriter                  += j_index_end - j_index_start;
 738
 739         /* Outer loop uses 26 flops */
 740     }
 741
 742     /* Increment number of outer iterations */
 743     outeriter        += nri;
 744
 745     /* Update outer/inner flops */
 746
 747     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 748 }
 749 /*
 750  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_double
 751  * Electrostatics interaction: ReactionField
 752  * VdW interaction:            CubicSplineTable
 753  * Geometry:                   Water4-Particle
 754  * Calculate force/pot:        Force
 755  */
 756 void
 757 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_double
 758                     (t_nblist * gmx_restrict                nlist,
 759                      rvec * gmx_restrict                    xx,
 760                      rvec * gmx_restrict                    ff,
 761                      t_forcerec * gmx_restrict              fr,
 762                      t_mdatoms * gmx_restrict               mdatoms,
 763                      nb_kernel_data_t * gmx_restrict        kernel_data,
 764                      t_nrnb * gmx_restrict                  nrnb)
 765 {
 766     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 767      * just 0 for non-waters.
 768      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 769      * jnr indices corresponding to data put in the four positions in the SIMD register.
 770      */
 771     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 772     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 773     int              jnrA,jnrB,jnrC,jnrD;
 774     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 775     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 776     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 777     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 778     real             rcutoff_scalar;
 779     real             *shiftvec,*fshift,*x,*f;
 780     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 781     real             scratch[4*DIM];
 782     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 783     real *           vdwioffsetptr0;
 784     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 785     real *           vdwioffsetptr1;
 786     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 787     real *           vdwioffsetptr2;
 788     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 789     real *           vdwioffsetptr3;
 790     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 791     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 792     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 793     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 794     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 795     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 796     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 797     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 798     real             *charge;
 799     int              nvdwtype;
 800     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 801     int              *vdwtype;
 802     real             *vdwparam;
 803     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 804     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 805     __m128i          vfitab;
 806     __m128i          ifour       = _mm_set1_epi32(4);
 807     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 808     real             *vftab;
 809     __m256d          dummy_mask,cutoff_mask;
 810     __m128           tmpmask0,tmpmask1;
 811     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 812     __m256d          one     = _mm256_set1_pd(1.0);
 813     __m256d          two     = _mm256_set1_pd(2.0);
 814     x                = xx[0];
 815     f                = ff[0];
 816
 817     nri              = nlist->nri;
 818     iinr             = nlist->iinr;
 819     jindex           = nlist->jindex;
 820     jjnr             = nlist->jjnr;
 821     shiftidx         = nlist->shift;
 822     gid              = nlist->gid;
 823     shiftvec         = fr->shift_vec[0];
 824     fshift           = fr->fshift[0];
 825     facel            = _mm256_set1_pd(fr->epsfac);
 826     charge           = mdatoms->chargeA;
 827     krf              = _mm256_set1_pd(fr->ic->k_rf);
 828     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 829     crf              = _mm256_set1_pd(fr->ic->c_rf);
 830     nvdwtype         = fr->ntype;
 831     vdwparam         = fr->nbfp;
 832     vdwtype          = mdatoms->typeA;
 833
 834     vftab            = kernel_data->table_vdw->data;
 835     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 836
 837     /* Setup water-specific parameters */
 838     inr              = nlist->iinr[0];
 839     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 840     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 841     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 842     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 843
 844     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 845     rcutoff_scalar   = fr->rcoulomb;
 846     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 847     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 848
 849     /* Avoid stupid compiler warnings */
 850     jnrA = jnrB = jnrC = jnrD = 0;
 851     j_coord_offsetA = 0;
 852     j_coord_offsetB = 0;
 853     j_coord_offsetC = 0;
 854     j_coord_offsetD = 0;
 855
 856     outeriter        = 0;
 857     inneriter        = 0;
 858
 859     for(iidx=0;iidx<4*DIM;iidx++)
 860     {
 861         scratch[iidx] = 0.0;
 862     }
 863
 864     /* Start outer loop over neighborlists */
 865     for(iidx=0; iidx<nri; iidx++)
 866     {
 867         /* Load shift vector for this list */
 868         i_shift_offset   = DIM*shiftidx[iidx];
 869
 870         /* Load limits for loop over neighbors */
 871         j_index_start    = jindex[iidx];
 872         j_index_end      = jindex[iidx+1];
 873
 874         /* Get outer coordinate index */
 875         inr              = iinr[iidx];
 876         i_coord_offset   = DIM*inr;
 877
 878         /* Load i particle coords and add shift vector */
 879         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 880                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 881
 882         fix0             = _mm256_setzero_pd();
 883         fiy0             = _mm256_setzero_pd();
 884         fiz0             = _mm256_setzero_pd();
 885         fix1             = _mm256_setzero_pd();
 886         fiy1             = _mm256_setzero_pd();
 887         fiz1             = _mm256_setzero_pd();
 888         fix2             = _mm256_setzero_pd();
 889         fiy2             = _mm256_setzero_pd();
 890         fiz2             = _mm256_setzero_pd();
 891         fix3             = _mm256_setzero_pd();
 892         fiy3             = _mm256_setzero_pd();
 893         fiz3             = _mm256_setzero_pd();
 894
 895         /* Start inner kernel loop */
 896         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 897         {
 898
 899             /* Get j neighbor index, and coordinate index */
 900             jnrA             = jjnr[jidx];
 901             jnrB             = jjnr[jidx+1];
 902             jnrC             = jjnr[jidx+2];
 903             jnrD             = jjnr[jidx+3];
 904             j_coord_offsetA  = DIM*jnrA;
 905             j_coord_offsetB  = DIM*jnrB;
 906             j_coord_offsetC  = DIM*jnrC;
 907             j_coord_offsetD  = DIM*jnrD;
 908
 909             /* load j atom coordinates */
 910             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 911                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 912                                                  &jx0,&jy0,&jz0);
 913
 914             /* Calculate displacement vector */
 915             dx00             = _mm256_sub_pd(ix0,jx0);
 916             dy00             = _mm256_sub_pd(iy0,jy0);
 917             dz00             = _mm256_sub_pd(iz0,jz0);
 918             dx10             = _mm256_sub_pd(ix1,jx0);
 919             dy10             = _mm256_sub_pd(iy1,jy0);
 920             dz10             = _mm256_sub_pd(iz1,jz0);
 921             dx20             = _mm256_sub_pd(ix2,jx0);
 922             dy20             = _mm256_sub_pd(iy2,jy0);
 923             dz20             = _mm256_sub_pd(iz2,jz0);
 924             dx30             = _mm256_sub_pd(ix3,jx0);
 925             dy30             = _mm256_sub_pd(iy3,jy0);
 926             dz30             = _mm256_sub_pd(iz3,jz0);
 927
 928             /* Calculate squared distance and things based on it */
 929             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 930             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 931             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 932             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 933
 934             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 935             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 936             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 937             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 938
 939             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 940             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 941             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 942
 943             /* Load parameters for j particles */
 944             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 945                                                                  charge+jnrC+0,charge+jnrD+0);
 946             vdwjidx0A        = 2*vdwtype[jnrA+0];
 947             vdwjidx0B        = 2*vdwtype[jnrB+0];
 948             vdwjidx0C        = 2*vdwtype[jnrC+0];
 949             vdwjidx0D        = 2*vdwtype[jnrD+0];
 950
 951             fjx0             = _mm256_setzero_pd();
 952             fjy0             = _mm256_setzero_pd();
 953             fjz0             = _mm256_setzero_pd();
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             r00              = _mm256_mul_pd(rsq00,rinv00);
 960
 961             /* Compute parameters for interactions between i and j atoms */
 962             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 963                                             vdwioffsetptr0+vdwjidx0B,
 964                                             vdwioffsetptr0+vdwjidx0C,
 965                                             vdwioffsetptr0+vdwjidx0D,
 966                                             &c6_00,&c12_00);
 967
 968             /* Calculate table index by multiplying r with table scale and truncate to integer */
 969             rt               = _mm256_mul_pd(r00,vftabscale);
 970             vfitab           = _mm256_cvttpd_epi32(rt);
 971             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 972             vfitab           = _mm_slli_epi32(vfitab,3);
 973
 974             /* CUBIC SPLINE TABLE DISPERSION */
 975             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 976             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 977             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 978             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 979             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 980             Heps             = _mm256_mul_pd(vfeps,H);
 981             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 982             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 983             fvdw6            = _mm256_mul_pd(c6_00,FF);
 984
 985             /* CUBIC SPLINE TABLE REPULSION */
 986             vfitab           = _mm_add_epi32(vfitab,ifour);
 987             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 988             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 989             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 990             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 991             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 992             Heps             = _mm256_mul_pd(vfeps,H);
 993             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 994             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 995             fvdw12           = _mm256_mul_pd(c12_00,FF);
 996             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 997
 998             fscal            = fvdw;
 999
1000             /* Calculate temporary vectorial force */
1001             tx               = _mm256_mul_pd(fscal,dx00);
1002             ty               = _mm256_mul_pd(fscal,dy00);
1003             tz               = _mm256_mul_pd(fscal,dz00);
1004
1005             /* Update vectorial force */
1006             fix0             = _mm256_add_pd(fix0,tx);
1007             fiy0             = _mm256_add_pd(fiy0,ty);
1008             fiz0             = _mm256_add_pd(fiz0,tz);
1009
1010             fjx0             = _mm256_add_pd(fjx0,tx);
1011             fjy0             = _mm256_add_pd(fjy0,ty);
1012             fjz0             = _mm256_add_pd(fjz0,tz);
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1019             {
1020
1021             /* Compute parameters for interactions between i and j atoms */
1022             qq10             = _mm256_mul_pd(iq1,jq0);
1023
1024             /* REACTION-FIELD ELECTROSTATICS */
1025             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1026
1027             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm256_mul_pd(fscal,dx10);
1035             ty               = _mm256_mul_pd(fscal,dy10);
1036             tz               = _mm256_mul_pd(fscal,dz10);
1037
1038             /* Update vectorial force */
1039             fix1             = _mm256_add_pd(fix1,tx);
1040             fiy1             = _mm256_add_pd(fiy1,ty);
1041             fiz1             = _mm256_add_pd(fiz1,tz);
1042
1043             fjx0             = _mm256_add_pd(fjx0,tx);
1044             fjy0             = _mm256_add_pd(fjy0,ty);
1045             fjz0             = _mm256_add_pd(fjz0,tz);
1046
1047             }
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1054             {
1055
1056             /* Compute parameters for interactions between i and j atoms */
1057             qq20             = _mm256_mul_pd(iq2,jq0);
1058
1059             /* REACTION-FIELD ELECTROSTATICS */
1060             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1061
1062             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1063
1064             fscal            = felec;
1065
1066             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = _mm256_mul_pd(fscal,dx20);
1070             ty               = _mm256_mul_pd(fscal,dy20);
1071             tz               = _mm256_mul_pd(fscal,dz20);
1072
1073             /* Update vectorial force */
1074             fix2             = _mm256_add_pd(fix2,tx);
1075             fiy2             = _mm256_add_pd(fiy2,ty);
1076             fiz2             = _mm256_add_pd(fiz2,tz);
1077
1078             fjx0             = _mm256_add_pd(fjx0,tx);
1079             fjy0             = _mm256_add_pd(fjy0,ty);
1080             fjz0             = _mm256_add_pd(fjz0,tz);
1081
1082             }
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1089             {
1090
1091             /* Compute parameters for interactions between i and j atoms */
1092             qq30             = _mm256_mul_pd(iq3,jq0);
1093
1094             /* REACTION-FIELD ELECTROSTATICS */
1095             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1096
1097             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1098
1099             fscal            = felec;
1100
1101             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1102
1103             /* Calculate temporary vectorial force */
1104             tx               = _mm256_mul_pd(fscal,dx30);
1105             ty               = _mm256_mul_pd(fscal,dy30);
1106             tz               = _mm256_mul_pd(fscal,dz30);
1107
1108             /* Update vectorial force */
1109             fix3             = _mm256_add_pd(fix3,tx);
1110             fiy3             = _mm256_add_pd(fiy3,ty);
1111             fiz3             = _mm256_add_pd(fiz3,tz);
1112
1113             fjx0             = _mm256_add_pd(fjx0,tx);
1114             fjy0             = _mm256_add_pd(fjy0,ty);
1115             fjz0             = _mm256_add_pd(fjz0,tz);
1116
1117             }
1118
1119             fjptrA             = f+j_coord_offsetA;
1120             fjptrB             = f+j_coord_offsetB;
1121             fjptrC             = f+j_coord_offsetC;
1122             fjptrD             = f+j_coord_offsetD;
1123
1124             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1125
1126             /* Inner loop uses 141 flops */
1127         }
1128
1129         if(jidx<j_index_end)
1130         {
1131
1132             /* Get j neighbor index, and coordinate index */
1133             jnrlistA         = jjnr[jidx];
1134             jnrlistB         = jjnr[jidx+1];
1135             jnrlistC         = jjnr[jidx+2];
1136             jnrlistD         = jjnr[jidx+3];
1137             /* Sign of each element will be negative for non-real atoms.
1138              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1139              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1140              */
1141             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1142
1143             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1144             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1145             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1146
1147             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1148             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1149             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1150             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1151             j_coord_offsetA  = DIM*jnrA;
1152             j_coord_offsetB  = DIM*jnrB;
1153             j_coord_offsetC  = DIM*jnrC;
1154             j_coord_offsetD  = DIM*jnrD;
1155
1156             /* load j atom coordinates */
1157             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1158                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1159                                                  &jx0,&jy0,&jz0);
1160
1161             /* Calculate displacement vector */
1162             dx00             = _mm256_sub_pd(ix0,jx0);
1163             dy00             = _mm256_sub_pd(iy0,jy0);
1164             dz00             = _mm256_sub_pd(iz0,jz0);
1165             dx10             = _mm256_sub_pd(ix1,jx0);
1166             dy10             = _mm256_sub_pd(iy1,jy0);
1167             dz10             = _mm256_sub_pd(iz1,jz0);
1168             dx20             = _mm256_sub_pd(ix2,jx0);
1169             dy20             = _mm256_sub_pd(iy2,jy0);
1170             dz20             = _mm256_sub_pd(iz2,jz0);
1171             dx30             = _mm256_sub_pd(ix3,jx0);
1172             dy30             = _mm256_sub_pd(iy3,jy0);
1173             dz30             = _mm256_sub_pd(iz3,jz0);
1174
1175             /* Calculate squared distance and things based on it */
1176             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1177             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1178             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1179             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1180
1181             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1182             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1183             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1184             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
1185
1186             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1187             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1188             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
1189
1190             /* Load parameters for j particles */
1191             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1192                                                                  charge+jnrC+0,charge+jnrD+0);
1193             vdwjidx0A        = 2*vdwtype[jnrA+0];
1194             vdwjidx0B        = 2*vdwtype[jnrB+0];
1195             vdwjidx0C        = 2*vdwtype[jnrC+0];
1196             vdwjidx0D        = 2*vdwtype[jnrD+0];
1197
1198             fjx0             = _mm256_setzero_pd();
1199             fjy0             = _mm256_setzero_pd();
1200             fjz0             = _mm256_setzero_pd();
1201
1202             /**************************
1203              * CALCULATE INTERACTIONS *
1204              **************************/
1205
1206             r00              = _mm256_mul_pd(rsq00,rinv00);
1207             r00              = _mm256_andnot_pd(dummy_mask,r00);
1208
1209             /* Compute parameters for interactions between i and j atoms */
1210             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1211                                             vdwioffsetptr0+vdwjidx0B,
1212                                             vdwioffsetptr0+vdwjidx0C,
1213                                             vdwioffsetptr0+vdwjidx0D,
1214                                             &c6_00,&c12_00);
1215
1216             /* Calculate table index by multiplying r with table scale and truncate to integer */
1217             rt               = _mm256_mul_pd(r00,vftabscale);
1218             vfitab           = _mm256_cvttpd_epi32(rt);
1219             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1220             vfitab           = _mm_slli_epi32(vfitab,3);
1221
1222             /* CUBIC SPLINE TABLE DISPERSION */
1223             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1224             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1225             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1226             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1227             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1228             Heps             = _mm256_mul_pd(vfeps,H);
1229             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1230             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1231             fvdw6            = _mm256_mul_pd(c6_00,FF);
1232
1233             /* CUBIC SPLINE TABLE REPULSION */
1234             vfitab           = _mm_add_epi32(vfitab,ifour);
1235             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1236             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1237             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1238             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1239             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1240             Heps             = _mm256_mul_pd(vfeps,H);
1241             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1242             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1243             fvdw12           = _mm256_mul_pd(c12_00,FF);
1244             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1245
1246             fscal            = fvdw;
1247
1248             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1249
1250             /* Calculate temporary vectorial force */
1251             tx               = _mm256_mul_pd(fscal,dx00);
1252             ty               = _mm256_mul_pd(fscal,dy00);
1253             tz               = _mm256_mul_pd(fscal,dz00);
1254
1255             /* Update vectorial force */
1256             fix0             = _mm256_add_pd(fix0,tx);
1257             fiy0             = _mm256_add_pd(fiy0,ty);
1258             fiz0             = _mm256_add_pd(fiz0,tz);
1259
1260             fjx0             = _mm256_add_pd(fjx0,tx);
1261             fjy0             = _mm256_add_pd(fjy0,ty);
1262             fjz0             = _mm256_add_pd(fjz0,tz);
1263
1264             /**************************
1265              * CALCULATE INTERACTIONS *
1266              **************************/
1267
1268             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1269             {
1270
1271             /* Compute parameters for interactions between i and j atoms */
1272             qq10             = _mm256_mul_pd(iq1,jq0);
1273
1274             /* REACTION-FIELD ELECTROSTATICS */
1275             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1276
1277             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1278
1279             fscal            = felec;
1280
1281             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1282
1283             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm256_mul_pd(fscal,dx10);
1287             ty               = _mm256_mul_pd(fscal,dy10);
1288             tz               = _mm256_mul_pd(fscal,dz10);
1289
1290             /* Update vectorial force */
1291             fix1             = _mm256_add_pd(fix1,tx);
1292             fiy1             = _mm256_add_pd(fiy1,ty);
1293             fiz1             = _mm256_add_pd(fiz1,tz);
1294
1295             fjx0             = _mm256_add_pd(fjx0,tx);
1296             fjy0             = _mm256_add_pd(fjy0,ty);
1297             fjz0             = _mm256_add_pd(fjz0,tz);
1298
1299             }
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1306             {
1307
1308             /* Compute parameters for interactions between i and j atoms */
1309             qq20             = _mm256_mul_pd(iq2,jq0);
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1313
1314             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1315
1316             fscal            = felec;
1317
1318             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1319
1320             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1321
1322             /* Calculate temporary vectorial force */
1323             tx               = _mm256_mul_pd(fscal,dx20);
1324             ty               = _mm256_mul_pd(fscal,dy20);
1325             tz               = _mm256_mul_pd(fscal,dz20);
1326
1327             /* Update vectorial force */
1328             fix2             = _mm256_add_pd(fix2,tx);
1329             fiy2             = _mm256_add_pd(fiy2,ty);
1330             fiz2             = _mm256_add_pd(fiz2,tz);
1331
1332             fjx0             = _mm256_add_pd(fjx0,tx);
1333             fjy0             = _mm256_add_pd(fjy0,ty);
1334             fjz0             = _mm256_add_pd(fjz0,tz);
1335
1336             }
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1343             {
1344
1345             /* Compute parameters for interactions between i and j atoms */
1346             qq30             = _mm256_mul_pd(iq3,jq0);
1347
1348             /* REACTION-FIELD ELECTROSTATICS */
1349             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1350
1351             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1352
1353             fscal            = felec;
1354
1355             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1356
1357             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1358
1359             /* Calculate temporary vectorial force */
1360             tx               = _mm256_mul_pd(fscal,dx30);
1361             ty               = _mm256_mul_pd(fscal,dy30);
1362             tz               = _mm256_mul_pd(fscal,dz30);
1363
1364             /* Update vectorial force */
1365             fix3             = _mm256_add_pd(fix3,tx);
1366             fiy3             = _mm256_add_pd(fiy3,ty);
1367             fiz3             = _mm256_add_pd(fiz3,tz);
1368
1369             fjx0             = _mm256_add_pd(fjx0,tx);
1370             fjy0             = _mm256_add_pd(fjy0,ty);
1371             fjz0             = _mm256_add_pd(fjz0,tz);
1372
1373             }
1374
1375             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1376             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1377             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1378             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1379
1380             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1381
1382             /* Inner loop uses 142 flops */
1383         }
1384
1385         /* End of innermost loop */
1386
1387         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1388                                                  f+i_coord_offset,fshift+i_shift_offset);
1389
1390         /* Increment number of inner iterations */
1391         inneriter                  += j_index_end - j_index_start;
1392
1393         /* Outer loop uses 24 flops */
1394     }
1395
1396     /* Increment number of outer iterations */
1397     outeriter        += nri;
1398
1399     /* Update outer/inner flops */
1400
1401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*142);
1402 }