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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     real *           vdwioffsetptr3;
  93     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  95     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 100     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 107     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 108     __m128i          vfitab;
 109     __m128i          ifour       = _mm_set1_epi32(4);
 110     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 111     real             *vftab;
 112     __m256d          dummy_mask,cutoff_mask;
 113     __m128           tmpmask0,tmpmask1;
 114     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 115     __m256d          one     = _mm256_set1_pd(1.0);
 116     __m256d          two     = _mm256_set1_pd(2.0);
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = _mm256_set1_pd(fr->epsfac);
 129     charge           = mdatoms->chargeA;
 130     krf              = _mm256_set1_pd(fr->ic->k_rf);
 131     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 132     crf              = _mm256_set1_pd(fr->ic->c_rf);
 133     nvdwtype         = fr->ntype;
 134     vdwparam         = fr->nbfp;
 135     vdwtype          = mdatoms->typeA;
 136
 137     vftab            = kernel_data->table_vdw->data;
 138     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 143     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 144     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 145     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff_scalar   = fr->rcoulomb;
 149     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 150     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = jnrC = jnrD = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156     j_coord_offsetC = 0;
 157     j_coord_offsetD = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     for(iidx=0;iidx<4*DIM;iidx++)
 163     {
 164         scratch[iidx] = 0.0;
 165     }
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 184
 185         fix0             = _mm256_setzero_pd();
 186         fiy0             = _mm256_setzero_pd();
 187         fiz0             = _mm256_setzero_pd();
 188         fix1             = _mm256_setzero_pd();
 189         fiy1             = _mm256_setzero_pd();
 190         fiz1             = _mm256_setzero_pd();
 191         fix2             = _mm256_setzero_pd();
 192         fiy2             = _mm256_setzero_pd();
 193         fiz2             = _mm256_setzero_pd();
 194         fix3             = _mm256_setzero_pd();
 195         fiy3             = _mm256_setzero_pd();
 196         fiz3             = _mm256_setzero_pd();
 197
 198         /* Reset potential sums */
 199         velecsum         = _mm256_setzero_pd();
 200         vvdwsum          = _mm256_setzero_pd();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             jnrC             = jjnr[jidx+2];
 210             jnrD             = jjnr[jidx+3];
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213             j_coord_offsetC  = DIM*jnrC;
 214             j_coord_offsetD  = DIM*jnrD;
 215
 216             /* load j atom coordinates */
 217             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 218                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 219                                                  &jx0,&jy0,&jz0);
 220
 221             /* Calculate displacement vector */
 222             dx00             = _mm256_sub_pd(ix0,jx0);
 223             dy00             = _mm256_sub_pd(iy0,jy0);
 224             dz00             = _mm256_sub_pd(iz0,jz0);
 225             dx10             = _mm256_sub_pd(ix1,jx0);
 226             dy10             = _mm256_sub_pd(iy1,jy0);
 227             dz10             = _mm256_sub_pd(iz1,jz0);
 228             dx20             = _mm256_sub_pd(ix2,jx0);
 229             dy20             = _mm256_sub_pd(iy2,jy0);
 230             dz20             = _mm256_sub_pd(iz2,jz0);
 231             dx30             = _mm256_sub_pd(ix3,jx0);
 232             dy30             = _mm256_sub_pd(iy3,jy0);
 233             dz30             = _mm256_sub_pd(iz3,jz0);
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 237             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 238             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 239             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 240
 241             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 242             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 243             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 244             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 245
 246             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 247             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 248             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 249
 250             /* Load parameters for j particles */
 251             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 252                                                                  charge+jnrC+0,charge+jnrD+0);
 253             vdwjidx0A        = 2*vdwtype[jnrA+0];
 254             vdwjidx0B        = 2*vdwtype[jnrB+0];
 255             vdwjidx0C        = 2*vdwtype[jnrC+0];
 256             vdwjidx0D        = 2*vdwtype[jnrD+0];
 257
 258             fjx0             = _mm256_setzero_pd();
 259             fjy0             = _mm256_setzero_pd();
 260             fjz0             = _mm256_setzero_pd();
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             r00              = _mm256_mul_pd(rsq00,rinv00);
 267
 268             /* Compute parameters for interactions between i and j atoms */
 269             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 270                                             vdwioffsetptr0+vdwjidx0B,
 271                                             vdwioffsetptr0+vdwjidx0C,
 272                                             vdwioffsetptr0+vdwjidx0D,
 273                                             &c6_00,&c12_00);
 274
 275             /* Calculate table index by multiplying r with table scale and truncate to integer */
 276             rt               = _mm256_mul_pd(r00,vftabscale);
 277             vfitab           = _mm256_cvttpd_epi32(rt);
 278             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 279             vfitab           = _mm_slli_epi32(vfitab,3);
 280
 281             /* CUBIC SPLINE TABLE DISPERSION */
 282             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 283             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 284             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 285             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 286             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 287             Heps             = _mm256_mul_pd(vfeps,H);
 288             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 289             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 290             vvdw6            = _mm256_mul_pd(c6_00,VV);
 291             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 292             fvdw6            = _mm256_mul_pd(c6_00,FF);
 293
 294             /* CUBIC SPLINE TABLE REPULSION */
 295             vfitab           = _mm_add_epi32(vfitab,ifour);
 296             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 297             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 298             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 299             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 300             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 301             Heps             = _mm256_mul_pd(vfeps,H);
 302             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 303             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 304             vvdw12           = _mm256_mul_pd(c12_00,VV);
 305             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 306             fvdw12           = _mm256_mul_pd(c12_00,FF);
 307             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 308             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 312
 313             fscal            = fvdw;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = _mm256_mul_pd(fscal,dx00);
 317             ty               = _mm256_mul_pd(fscal,dy00);
 318             tz               = _mm256_mul_pd(fscal,dz00);
 319
 320             /* Update vectorial force */
 321             fix0             = _mm256_add_pd(fix0,tx);
 322             fiy0             = _mm256_add_pd(fiy0,ty);
 323             fiz0             = _mm256_add_pd(fiz0,tz);
 324
 325             fjx0             = _mm256_add_pd(fjx0,tx);
 326             fjy0             = _mm256_add_pd(fjy0,ty);
 327             fjz0             = _mm256_add_pd(fjz0,tz);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 334             {
 335
 336             /* Compute parameters for interactions between i and j atoms */
 337             qq10             = _mm256_mul_pd(iq1,jq0);
 338
 339             /* REACTION-FIELD ELECTROSTATICS */
 340             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 341             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 342
 343             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 344
 345             /* Update potential sum for this i atom from the interaction with this j atom. */
 346             velec            = _mm256_and_pd(velec,cutoff_mask);
 347             velecsum         = _mm256_add_pd(velecsum,velec);
 348
 349             fscal            = felec;
 350
 351             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = _mm256_mul_pd(fscal,dx10);
 355             ty               = _mm256_mul_pd(fscal,dy10);
 356             tz               = _mm256_mul_pd(fscal,dz10);
 357
 358             /* Update vectorial force */
 359             fix1             = _mm256_add_pd(fix1,tx);
 360             fiy1             = _mm256_add_pd(fiy1,ty);
 361             fiz1             = _mm256_add_pd(fiz1,tz);
 362
 363             fjx0             = _mm256_add_pd(fjx0,tx);
 364             fjy0             = _mm256_add_pd(fjy0,ty);
 365             fjz0             = _mm256_add_pd(fjz0,tz);
 366
 367             }
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 374             {
 375
 376             /* Compute parameters for interactions between i and j atoms */
 377             qq20             = _mm256_mul_pd(iq2,jq0);
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 381             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 382
 383             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _mm256_and_pd(velec,cutoff_mask);
 387             velecsum         = _mm256_add_pd(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm256_mul_pd(fscal,dx20);
 395             ty               = _mm256_mul_pd(fscal,dy20);
 396             tz               = _mm256_mul_pd(fscal,dz20);
 397
 398             /* Update vectorial force */
 399             fix2             = _mm256_add_pd(fix2,tx);
 400             fiy2             = _mm256_add_pd(fiy2,ty);
 401             fiz2             = _mm256_add_pd(fiz2,tz);
 402
 403             fjx0             = _mm256_add_pd(fjx0,tx);
 404             fjy0             = _mm256_add_pd(fjy0,ty);
 405             fjz0             = _mm256_add_pd(fjz0,tz);
 406
 407             }
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 414             {
 415
 416             /* Compute parameters for interactions between i and j atoms */
 417             qq30             = _mm256_mul_pd(iq3,jq0);
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 421             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 422
 423             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velec            = _mm256_and_pd(velec,cutoff_mask);
 427             velecsum         = _mm256_add_pd(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm256_mul_pd(fscal,dx30);
 435             ty               = _mm256_mul_pd(fscal,dy30);
 436             tz               = _mm256_mul_pd(fscal,dz30);
 437
 438             /* Update vectorial force */
 439             fix3             = _mm256_add_pd(fix3,tx);
 440             fiy3             = _mm256_add_pd(fiy3,ty);
 441             fiz3             = _mm256_add_pd(fiz3,tz);
 442
 443             fjx0             = _mm256_add_pd(fjx0,tx);
 444             fjy0             = _mm256_add_pd(fjy0,ty);
 445             fjz0             = _mm256_add_pd(fjz0,tz);
 446
 447             }
 448
 449             fjptrA             = f+j_coord_offsetA;
 450             fjptrB             = f+j_coord_offsetB;
 451             fjptrC             = f+j_coord_offsetC;
 452             fjptrD             = f+j_coord_offsetD;
 453
 454             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 455
 456             /* Inner loop uses 167 flops */
 457         }
 458
 459         if(jidx<j_index_end)
 460         {
 461
 462             /* Get j neighbor index, and coordinate index */
 463             jnrlistA         = jjnr[jidx];
 464             jnrlistB         = jjnr[jidx+1];
 465             jnrlistC         = jjnr[jidx+2];
 466             jnrlistD         = jjnr[jidx+3];
 467             /* Sign of each element will be negative for non-real atoms.
 468              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 469              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 470              */
 471             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 472
 473             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 474             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 475             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 476
 477             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 478             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 479             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 480             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 481             j_coord_offsetA  = DIM*jnrA;
 482             j_coord_offsetB  = DIM*jnrB;
 483             j_coord_offsetC  = DIM*jnrC;
 484             j_coord_offsetD  = DIM*jnrD;
 485
 486             /* load j atom coordinates */
 487             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 488                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 489                                                  &jx0,&jy0,&jz0);
 490
 491             /* Calculate displacement vector */
 492             dx00             = _mm256_sub_pd(ix0,jx0);
 493             dy00             = _mm256_sub_pd(iy0,jy0);
 494             dz00             = _mm256_sub_pd(iz0,jz0);
 495             dx10             = _mm256_sub_pd(ix1,jx0);
 496             dy10             = _mm256_sub_pd(iy1,jy0);
 497             dz10             = _mm256_sub_pd(iz1,jz0);
 498             dx20             = _mm256_sub_pd(ix2,jx0);
 499             dy20             = _mm256_sub_pd(iy2,jy0);
 500             dz20             = _mm256_sub_pd(iz2,jz0);
 501             dx30             = _mm256_sub_pd(ix3,jx0);
 502             dy30             = _mm256_sub_pd(iy3,jy0);
 503             dz30             = _mm256_sub_pd(iz3,jz0);
 504
 505             /* Calculate squared distance and things based on it */
 506             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 507             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 508             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 509             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 510
 511             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 512             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 513             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 514             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 515
 516             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 517             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 518             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 519
 520             /* Load parameters for j particles */
 521             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 522                                                                  charge+jnrC+0,charge+jnrD+0);
 523             vdwjidx0A        = 2*vdwtype[jnrA+0];
 524             vdwjidx0B        = 2*vdwtype[jnrB+0];
 525             vdwjidx0C        = 2*vdwtype[jnrC+0];
 526             vdwjidx0D        = 2*vdwtype[jnrD+0];
 527
 528             fjx0             = _mm256_setzero_pd();
 529             fjy0             = _mm256_setzero_pd();
 530             fjz0             = _mm256_setzero_pd();
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             r00              = _mm256_mul_pd(rsq00,rinv00);
 537             r00              = _mm256_andnot_pd(dummy_mask,r00);
 538
 539             /* Compute parameters for interactions between i and j atoms */
 540             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 541                                             vdwioffsetptr0+vdwjidx0B,
 542                                             vdwioffsetptr0+vdwjidx0C,
 543                                             vdwioffsetptr0+vdwjidx0D,
 544                                             &c6_00,&c12_00);
 545
 546             /* Calculate table index by multiplying r with table scale and truncate to integer */
 547             rt               = _mm256_mul_pd(r00,vftabscale);
 548             vfitab           = _mm256_cvttpd_epi32(rt);
 549             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 550             vfitab           = _mm_slli_epi32(vfitab,3);
 551
 552             /* CUBIC SPLINE TABLE DISPERSION */
 553             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 554             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 555             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 556             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 557             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 558             Heps             = _mm256_mul_pd(vfeps,H);
 559             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 560             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 561             vvdw6            = _mm256_mul_pd(c6_00,VV);
 562             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 563             fvdw6            = _mm256_mul_pd(c6_00,FF);
 564
 565             /* CUBIC SPLINE TABLE REPULSION */
 566             vfitab           = _mm_add_epi32(vfitab,ifour);
 567             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 568             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 569             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 570             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 571             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 572             Heps             = _mm256_mul_pd(vfeps,H);
 573             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 574             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 575             vvdw12           = _mm256_mul_pd(c12_00,VV);
 576             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 577             fvdw12           = _mm256_mul_pd(c12_00,FF);
 578             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 579             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 580
 581             /* Update potential sum for this i atom from the interaction with this j atom. */
 582             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 583             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 584
 585             fscal            = fvdw;
 586
 587             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = _mm256_mul_pd(fscal,dx00);
 591             ty               = _mm256_mul_pd(fscal,dy00);
 592             tz               = _mm256_mul_pd(fscal,dz00);
 593
 594             /* Update vectorial force */
 595             fix0             = _mm256_add_pd(fix0,tx);
 596             fiy0             = _mm256_add_pd(fiy0,ty);
 597             fiz0             = _mm256_add_pd(fiz0,tz);
 598
 599             fjx0             = _mm256_add_pd(fjx0,tx);
 600             fjy0             = _mm256_add_pd(fjy0,ty);
 601             fjz0             = _mm256_add_pd(fjz0,tz);
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 608             {
 609
 610             /* Compute parameters for interactions between i and j atoms */
 611             qq10             = _mm256_mul_pd(iq1,jq0);
 612
 613             /* REACTION-FIELD ELECTROSTATICS */
 614             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 615             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 616
 617             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 618
 619             /* Update potential sum for this i atom from the interaction with this j atom. */
 620             velec            = _mm256_and_pd(velec,cutoff_mask);
 621             velec            = _mm256_andnot_pd(dummy_mask,velec);
 622             velecsum         = _mm256_add_pd(velecsum,velec);
 623
 624             fscal            = felec;
 625
 626             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 627
 628             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = _mm256_mul_pd(fscal,dx10);
 632             ty               = _mm256_mul_pd(fscal,dy10);
 633             tz               = _mm256_mul_pd(fscal,dz10);
 634
 635             /* Update vectorial force */
 636             fix1             = _mm256_add_pd(fix1,tx);
 637             fiy1             = _mm256_add_pd(fiy1,ty);
 638             fiz1             = _mm256_add_pd(fiz1,tz);
 639
 640             fjx0             = _mm256_add_pd(fjx0,tx);
 641             fjy0             = _mm256_add_pd(fjy0,ty);
 642             fjz0             = _mm256_add_pd(fjz0,tz);
 643
 644             }
 645
 646             /**************************
 647              * CALCULATE INTERACTIONS *
 648              **************************/
 649
 650             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 651             {
 652
 653             /* Compute parameters for interactions between i and j atoms */
 654             qq20             = _mm256_mul_pd(iq2,jq0);
 655
 656             /* REACTION-FIELD ELECTROSTATICS */
 657             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 658             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 659
 660             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 661
 662             /* Update potential sum for this i atom from the interaction with this j atom. */
 663             velec            = _mm256_and_pd(velec,cutoff_mask);
 664             velec            = _mm256_andnot_pd(dummy_mask,velec);
 665             velecsum         = _mm256_add_pd(velecsum,velec);
 666
 667             fscal            = felec;
 668
 669             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 670
 671             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 672
 673             /* Calculate temporary vectorial force */
 674             tx               = _mm256_mul_pd(fscal,dx20);
 675             ty               = _mm256_mul_pd(fscal,dy20);
 676             tz               = _mm256_mul_pd(fscal,dz20);
 677
 678             /* Update vectorial force */
 679             fix2             = _mm256_add_pd(fix2,tx);
 680             fiy2             = _mm256_add_pd(fiy2,ty);
 681             fiz2             = _mm256_add_pd(fiz2,tz);
 682
 683             fjx0             = _mm256_add_pd(fjx0,tx);
 684             fjy0             = _mm256_add_pd(fjy0,ty);
 685             fjz0             = _mm256_add_pd(fjz0,tz);
 686
 687             }
 688
 689             /**************************
 690              * CALCULATE INTERACTIONS *
 691              **************************/
 692
 693             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 694             {
 695
 696             /* Compute parameters for interactions between i and j atoms */
 697             qq30             = _mm256_mul_pd(iq3,jq0);
 698
 699             /* REACTION-FIELD ELECTROSTATICS */
 700             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 701             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 702
 703             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _mm256_and_pd(velec,cutoff_mask);
 707             velec            = _mm256_andnot_pd(dummy_mask,velec);
 708             velecsum         = _mm256_add_pd(velecsum,velec);
 709
 710             fscal            = felec;
 711
 712             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 713
 714             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 715
 716             /* Calculate temporary vectorial force */
 717             tx               = _mm256_mul_pd(fscal,dx30);
 718             ty               = _mm256_mul_pd(fscal,dy30);
 719             tz               = _mm256_mul_pd(fscal,dz30);
 720
 721             /* Update vectorial force */
 722             fix3             = _mm256_add_pd(fix3,tx);
 723             fiy3             = _mm256_add_pd(fiy3,ty);
 724             fiz3             = _mm256_add_pd(fiz3,tz);
 725
 726             fjx0             = _mm256_add_pd(fjx0,tx);
 727             fjy0             = _mm256_add_pd(fjy0,ty);
 728             fjz0             = _mm256_add_pd(fjz0,tz);
 729
 730             }
 731
 732             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 733             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 734             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 735             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 736
 737             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 738
 739             /* Inner loop uses 168 flops */
 740         }
 741
 742         /* End of innermost loop */
 743
 744         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 745                                                  f+i_coord_offset,fshift+i_shift_offset);
 746
 747         ggid                        = gid[iidx];
 748         /* Update potential energies */
 749         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 750         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 751
 752         /* Increment number of inner iterations */
 753         inneriter                  += j_index_end - j_index_start;
 754
 755         /* Outer loop uses 26 flops */
 756     }
 757
 758     /* Increment number of outer iterations */
 759     outeriter        += nri;
 760
 761     /* Update outer/inner flops */
 762
 763     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 764 }
 765 /*
 766  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_double
 767  * Electrostatics interaction: ReactionField
 768  * VdW interaction:            CubicSplineTable
 769  * Geometry:                   Water4-Particle
 770  * Calculate force/pot:        Force
 771  */
 772 void
 773 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_double
 774                     (t_nblist                    * gmx_restrict       nlist,
 775                      rvec                        * gmx_restrict          xx,
 776                      rvec                        * gmx_restrict          ff,
 777                      t_forcerec                  * gmx_restrict          fr,
 778                      t_mdatoms                   * gmx_restrict     mdatoms,
 779                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 780                      t_nrnb                      * gmx_restrict        nrnb)
 781 {
 782     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 783      * just 0 for non-waters.
 784      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 785      * jnr indices corresponding to data put in the four positions in the SIMD register.
 786      */
 787     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 788     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 789     int              jnrA,jnrB,jnrC,jnrD;
 790     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 791     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 792     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 793     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 794     real             rcutoff_scalar;
 795     real             *shiftvec,*fshift,*x,*f;
 796     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 797     real             scratch[4*DIM];
 798     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 799     real *           vdwioffsetptr0;
 800     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 801     real *           vdwioffsetptr1;
 802     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 803     real *           vdwioffsetptr2;
 804     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 805     real *           vdwioffsetptr3;
 806     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 807     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 808     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 809     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 810     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 811     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 812     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 813     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 814     real             *charge;
 815     int              nvdwtype;
 816     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 817     int              *vdwtype;
 818     real             *vdwparam;
 819     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 820     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 821     __m128i          vfitab;
 822     __m128i          ifour       = _mm_set1_epi32(4);
 823     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 824     real             *vftab;
 825     __m256d          dummy_mask,cutoff_mask;
 826     __m128           tmpmask0,tmpmask1;
 827     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 828     __m256d          one     = _mm256_set1_pd(1.0);
 829     __m256d          two     = _mm256_set1_pd(2.0);
 830     x                = xx[0];
 831     f                = ff[0];
 832
 833     nri              = nlist->nri;
 834     iinr             = nlist->iinr;
 835     jindex           = nlist->jindex;
 836     jjnr             = nlist->jjnr;
 837     shiftidx         = nlist->shift;
 838     gid              = nlist->gid;
 839     shiftvec         = fr->shift_vec[0];
 840     fshift           = fr->fshift[0];
 841     facel            = _mm256_set1_pd(fr->epsfac);
 842     charge           = mdatoms->chargeA;
 843     krf              = _mm256_set1_pd(fr->ic->k_rf);
 844     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 845     crf              = _mm256_set1_pd(fr->ic->c_rf);
 846     nvdwtype         = fr->ntype;
 847     vdwparam         = fr->nbfp;
 848     vdwtype          = mdatoms->typeA;
 849
 850     vftab            = kernel_data->table_vdw->data;
 851     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 852
 853     /* Setup water-specific parameters */
 854     inr              = nlist->iinr[0];
 855     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 856     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 857     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 858     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 859
 860     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 861     rcutoff_scalar   = fr->rcoulomb;
 862     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 863     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 864
 865     /* Avoid stupid compiler warnings */
 866     jnrA = jnrB = jnrC = jnrD = 0;
 867     j_coord_offsetA = 0;
 868     j_coord_offsetB = 0;
 869     j_coord_offsetC = 0;
 870     j_coord_offsetD = 0;
 871
 872     outeriter        = 0;
 873     inneriter        = 0;
 874
 875     for(iidx=0;iidx<4*DIM;iidx++)
 876     {
 877         scratch[iidx] = 0.0;
 878     }
 879
 880     /* Start outer loop over neighborlists */
 881     for(iidx=0; iidx<nri; iidx++)
 882     {
 883         /* Load shift vector for this list */
 884         i_shift_offset   = DIM*shiftidx[iidx];
 885
 886         /* Load limits for loop over neighbors */
 887         j_index_start    = jindex[iidx];
 888         j_index_end      = jindex[iidx+1];
 889
 890         /* Get outer coordinate index */
 891         inr              = iinr[iidx];
 892         i_coord_offset   = DIM*inr;
 893
 894         /* Load i particle coords and add shift vector */
 895         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 896                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 897
 898         fix0             = _mm256_setzero_pd();
 899         fiy0             = _mm256_setzero_pd();
 900         fiz0             = _mm256_setzero_pd();
 901         fix1             = _mm256_setzero_pd();
 902         fiy1             = _mm256_setzero_pd();
 903         fiz1             = _mm256_setzero_pd();
 904         fix2             = _mm256_setzero_pd();
 905         fiy2             = _mm256_setzero_pd();
 906         fiz2             = _mm256_setzero_pd();
 907         fix3             = _mm256_setzero_pd();
 908         fiy3             = _mm256_setzero_pd();
 909         fiz3             = _mm256_setzero_pd();
 910
 911         /* Start inner kernel loop */
 912         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 913         {
 914
 915             /* Get j neighbor index, and coordinate index */
 916             jnrA             = jjnr[jidx];
 917             jnrB             = jjnr[jidx+1];
 918             jnrC             = jjnr[jidx+2];
 919             jnrD             = jjnr[jidx+3];
 920             j_coord_offsetA  = DIM*jnrA;
 921             j_coord_offsetB  = DIM*jnrB;
 922             j_coord_offsetC  = DIM*jnrC;
 923             j_coord_offsetD  = DIM*jnrD;
 924
 925             /* load j atom coordinates */
 926             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 927                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 928                                                  &jx0,&jy0,&jz0);
 929
 930             /* Calculate displacement vector */
 931             dx00             = _mm256_sub_pd(ix0,jx0);
 932             dy00             = _mm256_sub_pd(iy0,jy0);
 933             dz00             = _mm256_sub_pd(iz0,jz0);
 934             dx10             = _mm256_sub_pd(ix1,jx0);
 935             dy10             = _mm256_sub_pd(iy1,jy0);
 936             dz10             = _mm256_sub_pd(iz1,jz0);
 937             dx20             = _mm256_sub_pd(ix2,jx0);
 938             dy20             = _mm256_sub_pd(iy2,jy0);
 939             dz20             = _mm256_sub_pd(iz2,jz0);
 940             dx30             = _mm256_sub_pd(ix3,jx0);
 941             dy30             = _mm256_sub_pd(iy3,jy0);
 942             dz30             = _mm256_sub_pd(iz3,jz0);
 943
 944             /* Calculate squared distance and things based on it */
 945             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 946             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 947             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 948             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 949
 950             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 951             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 952             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 953             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 954
 955             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 956             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 957             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 958
 959             /* Load parameters for j particles */
 960             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 961                                                                  charge+jnrC+0,charge+jnrD+0);
 962             vdwjidx0A        = 2*vdwtype[jnrA+0];
 963             vdwjidx0B        = 2*vdwtype[jnrB+0];
 964             vdwjidx0C        = 2*vdwtype[jnrC+0];
 965             vdwjidx0D        = 2*vdwtype[jnrD+0];
 966
 967             fjx0             = _mm256_setzero_pd();
 968             fjy0             = _mm256_setzero_pd();
 969             fjz0             = _mm256_setzero_pd();
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             r00              = _mm256_mul_pd(rsq00,rinv00);
 976
 977             /* Compute parameters for interactions between i and j atoms */
 978             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 979                                             vdwioffsetptr0+vdwjidx0B,
 980                                             vdwioffsetptr0+vdwjidx0C,
 981                                             vdwioffsetptr0+vdwjidx0D,
 982                                             &c6_00,&c12_00);
 983
 984             /* Calculate table index by multiplying r with table scale and truncate to integer */
 985             rt               = _mm256_mul_pd(r00,vftabscale);
 986             vfitab           = _mm256_cvttpd_epi32(rt);
 987             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 988             vfitab           = _mm_slli_epi32(vfitab,3);
 989
 990             /* CUBIC SPLINE TABLE DISPERSION */
 991             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 992             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 993             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 994             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 995             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 996             Heps             = _mm256_mul_pd(vfeps,H);
 997             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 998             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 999             fvdw6            = _mm256_mul_pd(c6_00,FF);
1000
1001             /* CUBIC SPLINE TABLE REPULSION */
1002             vfitab           = _mm_add_epi32(vfitab,ifour);
1003             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1004             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1005             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1006             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1007             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1008             Heps             = _mm256_mul_pd(vfeps,H);
1009             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1010             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1011             fvdw12           = _mm256_mul_pd(c12_00,FF);
1012             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1013
1014             fscal            = fvdw;
1015
1016             /* Calculate temporary vectorial force */
1017             tx               = _mm256_mul_pd(fscal,dx00);
1018             ty               = _mm256_mul_pd(fscal,dy00);
1019             tz               = _mm256_mul_pd(fscal,dz00);
1020
1021             /* Update vectorial force */
1022             fix0             = _mm256_add_pd(fix0,tx);
1023             fiy0             = _mm256_add_pd(fiy0,ty);
1024             fiz0             = _mm256_add_pd(fiz0,tz);
1025
1026             fjx0             = _mm256_add_pd(fjx0,tx);
1027             fjy0             = _mm256_add_pd(fjy0,ty);
1028             fjz0             = _mm256_add_pd(fjz0,tz);
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1035             {
1036
1037             /* Compute parameters for interactions between i and j atoms */
1038             qq10             = _mm256_mul_pd(iq1,jq0);
1039
1040             /* REACTION-FIELD ELECTROSTATICS */
1041             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1042
1043             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm256_mul_pd(fscal,dx10);
1051             ty               = _mm256_mul_pd(fscal,dy10);
1052             tz               = _mm256_mul_pd(fscal,dz10);
1053
1054             /* Update vectorial force */
1055             fix1             = _mm256_add_pd(fix1,tx);
1056             fiy1             = _mm256_add_pd(fiy1,ty);
1057             fiz1             = _mm256_add_pd(fiz1,tz);
1058
1059             fjx0             = _mm256_add_pd(fjx0,tx);
1060             fjy0             = _mm256_add_pd(fjy0,ty);
1061             fjz0             = _mm256_add_pd(fjz0,tz);
1062
1063             }
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1070             {
1071
1072             /* Compute parameters for interactions between i and j atoms */
1073             qq20             = _mm256_mul_pd(iq2,jq0);
1074
1075             /* REACTION-FIELD ELECTROSTATICS */
1076             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1077
1078             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1079
1080             fscal            = felec;
1081
1082             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = _mm256_mul_pd(fscal,dx20);
1086             ty               = _mm256_mul_pd(fscal,dy20);
1087             tz               = _mm256_mul_pd(fscal,dz20);
1088
1089             /* Update vectorial force */
1090             fix2             = _mm256_add_pd(fix2,tx);
1091             fiy2             = _mm256_add_pd(fiy2,ty);
1092             fiz2             = _mm256_add_pd(fiz2,tz);
1093
1094             fjx0             = _mm256_add_pd(fjx0,tx);
1095             fjy0             = _mm256_add_pd(fjy0,ty);
1096             fjz0             = _mm256_add_pd(fjz0,tz);
1097
1098             }
1099
1100             /**************************
1101              * CALCULATE INTERACTIONS *
1102              **************************/
1103
1104             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1105             {
1106
1107             /* Compute parameters for interactions between i and j atoms */
1108             qq30             = _mm256_mul_pd(iq3,jq0);
1109
1110             /* REACTION-FIELD ELECTROSTATICS */
1111             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1112
1113             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1114
1115             fscal            = felec;
1116
1117             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1118
1119             /* Calculate temporary vectorial force */
1120             tx               = _mm256_mul_pd(fscal,dx30);
1121             ty               = _mm256_mul_pd(fscal,dy30);
1122             tz               = _mm256_mul_pd(fscal,dz30);
1123
1124             /* Update vectorial force */
1125             fix3             = _mm256_add_pd(fix3,tx);
1126             fiy3             = _mm256_add_pd(fiy3,ty);
1127             fiz3             = _mm256_add_pd(fiz3,tz);
1128
1129             fjx0             = _mm256_add_pd(fjx0,tx);
1130             fjy0             = _mm256_add_pd(fjy0,ty);
1131             fjz0             = _mm256_add_pd(fjz0,tz);
1132
1133             }
1134
1135             fjptrA             = f+j_coord_offsetA;
1136             fjptrB             = f+j_coord_offsetB;
1137             fjptrC             = f+j_coord_offsetC;
1138             fjptrD             = f+j_coord_offsetD;
1139
1140             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1141
1142             /* Inner loop uses 141 flops */
1143         }
1144
1145         if(jidx<j_index_end)
1146         {
1147
1148             /* Get j neighbor index, and coordinate index */
1149             jnrlistA         = jjnr[jidx];
1150             jnrlistB         = jjnr[jidx+1];
1151             jnrlistC         = jjnr[jidx+2];
1152             jnrlistD         = jjnr[jidx+3];
1153             /* Sign of each element will be negative for non-real atoms.
1154              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1155              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1156              */
1157             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1158
1159             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1160             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1161             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1162
1163             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1164             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1165             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1166             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1167             j_coord_offsetA  = DIM*jnrA;
1168             j_coord_offsetB  = DIM*jnrB;
1169             j_coord_offsetC  = DIM*jnrC;
1170             j_coord_offsetD  = DIM*jnrD;
1171
1172             /* load j atom coordinates */
1173             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1174                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1175                                                  &jx0,&jy0,&jz0);
1176
1177             /* Calculate displacement vector */
1178             dx00             = _mm256_sub_pd(ix0,jx0);
1179             dy00             = _mm256_sub_pd(iy0,jy0);
1180             dz00             = _mm256_sub_pd(iz0,jz0);
1181             dx10             = _mm256_sub_pd(ix1,jx0);
1182             dy10             = _mm256_sub_pd(iy1,jy0);
1183             dz10             = _mm256_sub_pd(iz1,jz0);
1184             dx20             = _mm256_sub_pd(ix2,jx0);
1185             dy20             = _mm256_sub_pd(iy2,jy0);
1186             dz20             = _mm256_sub_pd(iz2,jz0);
1187             dx30             = _mm256_sub_pd(ix3,jx0);
1188             dy30             = _mm256_sub_pd(iy3,jy0);
1189             dz30             = _mm256_sub_pd(iz3,jz0);
1190
1191             /* Calculate squared distance and things based on it */
1192             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1193             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1194             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1195             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1196
1197             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1198             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1199             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1200             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
1201
1202             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1203             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1204             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
1205
1206             /* Load parameters for j particles */
1207             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1208                                                                  charge+jnrC+0,charge+jnrD+0);
1209             vdwjidx0A        = 2*vdwtype[jnrA+0];
1210             vdwjidx0B        = 2*vdwtype[jnrB+0];
1211             vdwjidx0C        = 2*vdwtype[jnrC+0];
1212             vdwjidx0D        = 2*vdwtype[jnrD+0];
1213
1214             fjx0             = _mm256_setzero_pd();
1215             fjy0             = _mm256_setzero_pd();
1216             fjz0             = _mm256_setzero_pd();
1217
1218             /**************************
1219              * CALCULATE INTERACTIONS *
1220              **************************/
1221
1222             r00              = _mm256_mul_pd(rsq00,rinv00);
1223             r00              = _mm256_andnot_pd(dummy_mask,r00);
1224
1225             /* Compute parameters for interactions between i and j atoms */
1226             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1227                                             vdwioffsetptr0+vdwjidx0B,
1228                                             vdwioffsetptr0+vdwjidx0C,
1229                                             vdwioffsetptr0+vdwjidx0D,
1230                                             &c6_00,&c12_00);
1231
1232             /* Calculate table index by multiplying r with table scale and truncate to integer */
1233             rt               = _mm256_mul_pd(r00,vftabscale);
1234             vfitab           = _mm256_cvttpd_epi32(rt);
1235             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1236             vfitab           = _mm_slli_epi32(vfitab,3);
1237
1238             /* CUBIC SPLINE TABLE DISPERSION */
1239             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1240             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1241             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1242             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1243             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1244             Heps             = _mm256_mul_pd(vfeps,H);
1245             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1246             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1247             fvdw6            = _mm256_mul_pd(c6_00,FF);
1248
1249             /* CUBIC SPLINE TABLE REPULSION */
1250             vfitab           = _mm_add_epi32(vfitab,ifour);
1251             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1252             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1253             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1254             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1255             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1256             Heps             = _mm256_mul_pd(vfeps,H);
1257             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1258             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1259             fvdw12           = _mm256_mul_pd(c12_00,FF);
1260             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1261
1262             fscal            = fvdw;
1263
1264             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1265
1266             /* Calculate temporary vectorial force */
1267             tx               = _mm256_mul_pd(fscal,dx00);
1268             ty               = _mm256_mul_pd(fscal,dy00);
1269             tz               = _mm256_mul_pd(fscal,dz00);
1270
1271             /* Update vectorial force */
1272             fix0             = _mm256_add_pd(fix0,tx);
1273             fiy0             = _mm256_add_pd(fiy0,ty);
1274             fiz0             = _mm256_add_pd(fiz0,tz);
1275
1276             fjx0             = _mm256_add_pd(fjx0,tx);
1277             fjy0             = _mm256_add_pd(fjy0,ty);
1278             fjz0             = _mm256_add_pd(fjz0,tz);
1279
1280             /**************************
1281              * CALCULATE INTERACTIONS *
1282              **************************/
1283
1284             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1285             {
1286
1287             /* Compute parameters for interactions between i and j atoms */
1288             qq10             = _mm256_mul_pd(iq1,jq0);
1289
1290             /* REACTION-FIELD ELECTROSTATICS */
1291             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1292
1293             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1294
1295             fscal            = felec;
1296
1297             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1298
1299             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1300
1301             /* Calculate temporary vectorial force */
1302             tx               = _mm256_mul_pd(fscal,dx10);
1303             ty               = _mm256_mul_pd(fscal,dy10);
1304             tz               = _mm256_mul_pd(fscal,dz10);
1305
1306             /* Update vectorial force */
1307             fix1             = _mm256_add_pd(fix1,tx);
1308             fiy1             = _mm256_add_pd(fiy1,ty);
1309             fiz1             = _mm256_add_pd(fiz1,tz);
1310
1311             fjx0             = _mm256_add_pd(fjx0,tx);
1312             fjy0             = _mm256_add_pd(fjy0,ty);
1313             fjz0             = _mm256_add_pd(fjz0,tz);
1314
1315             }
1316
1317             /**************************
1318              * CALCULATE INTERACTIONS *
1319              **************************/
1320
1321             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1322             {
1323
1324             /* Compute parameters for interactions between i and j atoms */
1325             qq20             = _mm256_mul_pd(iq2,jq0);
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1329
1330             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1331
1332             fscal            = felec;
1333
1334             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1335
1336             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1337
1338             /* Calculate temporary vectorial force */
1339             tx               = _mm256_mul_pd(fscal,dx20);
1340             ty               = _mm256_mul_pd(fscal,dy20);
1341             tz               = _mm256_mul_pd(fscal,dz20);
1342
1343             /* Update vectorial force */
1344             fix2             = _mm256_add_pd(fix2,tx);
1345             fiy2             = _mm256_add_pd(fiy2,ty);
1346             fiz2             = _mm256_add_pd(fiz2,tz);
1347
1348             fjx0             = _mm256_add_pd(fjx0,tx);
1349             fjy0             = _mm256_add_pd(fjy0,ty);
1350             fjz0             = _mm256_add_pd(fjz0,tz);
1351
1352             }
1353
1354             /**************************
1355              * CALCULATE INTERACTIONS *
1356              **************************/
1357
1358             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1359             {
1360
1361             /* Compute parameters for interactions between i and j atoms */
1362             qq30             = _mm256_mul_pd(iq3,jq0);
1363
1364             /* REACTION-FIELD ELECTROSTATICS */
1365             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1366
1367             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1368
1369             fscal            = felec;
1370
1371             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1372
1373             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1374
1375             /* Calculate temporary vectorial force */
1376             tx               = _mm256_mul_pd(fscal,dx30);
1377             ty               = _mm256_mul_pd(fscal,dy30);
1378             tz               = _mm256_mul_pd(fscal,dz30);
1379
1380             /* Update vectorial force */
1381             fix3             = _mm256_add_pd(fix3,tx);
1382             fiy3             = _mm256_add_pd(fiy3,ty);
1383             fiz3             = _mm256_add_pd(fiz3,tz);
1384
1385             fjx0             = _mm256_add_pd(fjx0,tx);
1386             fjy0             = _mm256_add_pd(fjy0,ty);
1387             fjz0             = _mm256_add_pd(fjz0,tz);
1388
1389             }
1390
1391             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1392             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1393             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1394             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1395
1396             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1397
1398             /* Inner loop uses 142 flops */
1399         }
1400
1401         /* End of innermost loop */
1402
1403         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1404                                                  f+i_coord_offset,fshift+i_shift_offset);
1405
1406         /* Increment number of inner iterations */
1407         inneriter                  += j_index_end - j_index_start;
1408
1409         /* Outer loop uses 24 flops */
1410     }
1411
1412     /* Increment number of outer iterations */
1413     outeriter        += nri;
1414
1415     /* Update outer/inner flops */
1416
1417     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*142);
1418 }