src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  87     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  90     real             *charge;
  91     int              nvdwtype;
  92     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  96     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  97     __m128i          vfitab;
  98     __m128i          ifour       = _mm_set1_epi32(4);
  99     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 100     real             *vftab;
 101     __m256d          dummy_mask,cutoff_mask;
 102     __m128           tmpmask0,tmpmask1;
 103     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 104     __m256d          one     = _mm256_set1_pd(1.0);
 105     __m256d          two     = _mm256_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm256_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_elec_vdw->data;
 124     vftabscale       = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = jnrC = jnrD = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130     j_coord_offsetC = 0;
 131     j_coord_offsetD = 0;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     for(iidx=0;iidx<4*DIM;iidx++)
 137     {
 138         scratch[iidx] = 0.0;
 139     }
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 157
 158         fix0             = _mm256_setzero_pd();
 159         fiy0             = _mm256_setzero_pd();
 160         fiz0             = _mm256_setzero_pd();
 161
 162         /* Load parameters for i particles */
 163         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 164         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm256_setzero_pd();
 168         vvdwsum          = _mm256_setzero_pd();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             jnrC             = jjnr[jidx+2];
 178             jnrD             = jjnr[jidx+3];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181             j_coord_offsetC  = DIM*jnrC;
 182             j_coord_offsetD  = DIM*jnrD;
 183
 184             /* load j atom coordinates */
 185             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 187                                                  &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm256_sub_pd(ix0,jx0);
 191             dy00             = _mm256_sub_pd(iy0,jy0);
 192             dz00             = _mm256_sub_pd(iz0,jz0);
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 196
 197             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 198
 199             /* Load parameters for j particles */
 200             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 201                                                                  charge+jnrC+0,charge+jnrD+0);
 202             vdwjidx0A        = 2*vdwtype[jnrA+0];
 203             vdwjidx0B        = 2*vdwtype[jnrB+0];
 204             vdwjidx0C        = 2*vdwtype[jnrC+0];
 205             vdwjidx0D        = 2*vdwtype[jnrD+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             r00              = _mm256_mul_pd(rsq00,rinv00);
 212
 213             /* Compute parameters for interactions between i and j atoms */
 214             qq00             = _mm256_mul_pd(iq0,jq0);
 215             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 216                                             vdwioffsetptr0+vdwjidx0B,
 217                                             vdwioffsetptr0+vdwjidx0C,
 218                                             vdwioffsetptr0+vdwjidx0D,
 219                                             &c6_00,&c12_00);
 220
 221             /* Calculate table index by multiplying r with table scale and truncate to integer */
 222             rt               = _mm256_mul_pd(r00,vftabscale);
 223             vfitab           = _mm256_cvttpd_epi32(rt);
 224             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 225             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 226
 227             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 228             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 229             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 230             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 231             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 232             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 233             Heps             = _mm256_mul_pd(vfeps,H);
 234             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 235             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 236             velec            = _mm256_mul_pd(qq00,VV);
 237             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 238             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 239
 240             /* CUBIC SPLINE TABLE DISPERSION */
 241             vfitab           = _mm_add_epi32(vfitab,ifour);
 242             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 243             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 244             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 245             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 246             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 247             Heps             = _mm256_mul_pd(vfeps,H);
 248             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 249             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 250             vvdw6            = _mm256_mul_pd(c6_00,VV);
 251             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 252             fvdw6            = _mm256_mul_pd(c6_00,FF);
 253
 254             /* CUBIC SPLINE TABLE REPULSION */
 255             vfitab           = _mm_add_epi32(vfitab,ifour);
 256             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 257             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 258             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 259             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 260             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 261             Heps             = _mm256_mul_pd(vfeps,H);
 262             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 263             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 264             vvdw12           = _mm256_mul_pd(c12_00,VV);
 265             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 266             fvdw12           = _mm256_mul_pd(c12_00,FF);
 267             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 268             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velecsum         = _mm256_add_pd(velecsum,velec);
 272             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 273
 274             fscal            = _mm256_add_pd(felec,fvdw);
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = _mm256_mul_pd(fscal,dx00);
 278             ty               = _mm256_mul_pd(fscal,dy00);
 279             tz               = _mm256_mul_pd(fscal,dz00);
 280
 281             /* Update vectorial force */
 282             fix0             = _mm256_add_pd(fix0,tx);
 283             fiy0             = _mm256_add_pd(fiy0,ty);
 284             fiz0             = _mm256_add_pd(fiz0,tz);
 285
 286             fjptrA             = f+j_coord_offsetA;
 287             fjptrB             = f+j_coord_offsetB;
 288             fjptrC             = f+j_coord_offsetC;
 289             fjptrD             = f+j_coord_offsetD;
 290             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 291
 292             /* Inner loop uses 73 flops */
 293         }
 294
 295         if(jidx<j_index_end)
 296         {
 297
 298             /* Get j neighbor index, and coordinate index */
 299             jnrlistA         = jjnr[jidx];
 300             jnrlistB         = jjnr[jidx+1];
 301             jnrlistC         = jjnr[jidx+2];
 302             jnrlistD         = jjnr[jidx+3];
 303             /* Sign of each element will be negative for non-real atoms.
 304              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 305              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 306              */
 307             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 308
 309             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 310             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 311             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 312
 313             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 314             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 315             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 316             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 317             j_coord_offsetA  = DIM*jnrA;
 318             j_coord_offsetB  = DIM*jnrB;
 319             j_coord_offsetC  = DIM*jnrC;
 320             j_coord_offsetD  = DIM*jnrD;
 321
 322             /* load j atom coordinates */
 323             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 324                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 325                                                  &jx0,&jy0,&jz0);
 326
 327             /* Calculate displacement vector */
 328             dx00             = _mm256_sub_pd(ix0,jx0);
 329             dy00             = _mm256_sub_pd(iy0,jy0);
 330             dz00             = _mm256_sub_pd(iz0,jz0);
 331
 332             /* Calculate squared distance and things based on it */
 333             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 334
 335             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 336
 337             /* Load parameters for j particles */
 338             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 339                                                                  charge+jnrC+0,charge+jnrD+0);
 340             vdwjidx0A        = 2*vdwtype[jnrA+0];
 341             vdwjidx0B        = 2*vdwtype[jnrB+0];
 342             vdwjidx0C        = 2*vdwtype[jnrC+0];
 343             vdwjidx0D        = 2*vdwtype[jnrD+0];
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             r00              = _mm256_mul_pd(rsq00,rinv00);
 350             r00              = _mm256_andnot_pd(dummy_mask,r00);
 351
 352             /* Compute parameters for interactions between i and j atoms */
 353             qq00             = _mm256_mul_pd(iq0,jq0);
 354             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 355                                             vdwioffsetptr0+vdwjidx0B,
 356                                             vdwioffsetptr0+vdwjidx0C,
 357                                             vdwioffsetptr0+vdwjidx0D,
 358                                             &c6_00,&c12_00);
 359
 360             /* Calculate table index by multiplying r with table scale and truncate to integer */
 361             rt               = _mm256_mul_pd(r00,vftabscale);
 362             vfitab           = _mm256_cvttpd_epi32(rt);
 363             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 364             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 368             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 369             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 370             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 371             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 372             Heps             = _mm256_mul_pd(vfeps,H);
 373             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 374             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 375             velec            = _mm256_mul_pd(qq00,VV);
 376             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 377             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 378
 379             /* CUBIC SPLINE TABLE DISPERSION */
 380             vfitab           = _mm_add_epi32(vfitab,ifour);
 381             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 382             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 383             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 384             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 385             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 386             Heps             = _mm256_mul_pd(vfeps,H);
 387             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 388             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 389             vvdw6            = _mm256_mul_pd(c6_00,VV);
 390             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 391             fvdw6            = _mm256_mul_pd(c6_00,FF);
 392
 393             /* CUBIC SPLINE TABLE REPULSION */
 394             vfitab           = _mm_add_epi32(vfitab,ifour);
 395             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 396             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 397             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 398             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 399             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 400             Heps             = _mm256_mul_pd(vfeps,H);
 401             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 402             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 403             vvdw12           = _mm256_mul_pd(c12_00,VV);
 404             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 405             fvdw12           = _mm256_mul_pd(c12_00,FF);
 406             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 407             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm256_andnot_pd(dummy_mask,velec);
 411             velecsum         = _mm256_add_pd(velecsum,velec);
 412             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 413             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 414
 415             fscal            = _mm256_add_pd(felec,fvdw);
 416
 417             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm256_mul_pd(fscal,dx00);
 421             ty               = _mm256_mul_pd(fscal,dy00);
 422             tz               = _mm256_mul_pd(fscal,dz00);
 423
 424             /* Update vectorial force */
 425             fix0             = _mm256_add_pd(fix0,tx);
 426             fiy0             = _mm256_add_pd(fiy0,ty);
 427             fiz0             = _mm256_add_pd(fiz0,tz);
 428
 429             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 430             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 431             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 432             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 433             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 434
 435             /* Inner loop uses 74 flops */
 436         }
 437
 438         /* End of innermost loop */
 439
 440         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 441                                                  f+i_coord_offset,fshift+i_shift_offset);
 442
 443         ggid                        = gid[iidx];
 444         /* Update potential energies */
 445         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 446         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 447
 448         /* Increment number of inner iterations */
 449         inneriter                  += j_index_end - j_index_start;
 450
 451         /* Outer loop uses 9 flops */
 452     }
 453
 454     /* Increment number of outer iterations */
 455     outeriter        += nri;
 456
 457     /* Update outer/inner flops */
 458
 459     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*74);
 460 }
 461 /*
 462  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_256_double
 463  * Electrostatics interaction: CubicSplineTable
 464  * VdW interaction:            CubicSplineTable
 465  * Geometry:                   Particle-Particle
 466  * Calculate force/pot:        Force
 467  */
 468 void
 469 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_256_double
 470                     (t_nblist                    * gmx_restrict       nlist,
 471                      rvec                        * gmx_restrict          xx,
 472                      rvec                        * gmx_restrict          ff,
 473                      t_forcerec                  * gmx_restrict          fr,
 474                      t_mdatoms                   * gmx_restrict     mdatoms,
 475                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 476                      t_nrnb                      * gmx_restrict        nrnb)
 477 {
 478     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 479      * just 0 for non-waters.
 480      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 481      * jnr indices corresponding to data put in the four positions in the SIMD register.
 482      */
 483     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 484     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 485     int              jnrA,jnrB,jnrC,jnrD;
 486     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 487     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 488     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 489     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 490     real             rcutoff_scalar;
 491     real             *shiftvec,*fshift,*x,*f;
 492     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 493     real             scratch[4*DIM];
 494     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 495     real *           vdwioffsetptr0;
 496     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 497     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 498     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 499     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 500     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 501     real             *charge;
 502     int              nvdwtype;
 503     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 504     int              *vdwtype;
 505     real             *vdwparam;
 506     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 507     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 508     __m128i          vfitab;
 509     __m128i          ifour       = _mm_set1_epi32(4);
 510     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 511     real             *vftab;
 512     __m256d          dummy_mask,cutoff_mask;
 513     __m128           tmpmask0,tmpmask1;
 514     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 515     __m256d          one     = _mm256_set1_pd(1.0);
 516     __m256d          two     = _mm256_set1_pd(2.0);
 517     x                = xx[0];
 518     f                = ff[0];
 519
 520     nri              = nlist->nri;
 521     iinr             = nlist->iinr;
 522     jindex           = nlist->jindex;
 523     jjnr             = nlist->jjnr;
 524     shiftidx         = nlist->shift;
 525     gid              = nlist->gid;
 526     shiftvec         = fr->shift_vec[0];
 527     fshift           = fr->fshift[0];
 528     facel            = _mm256_set1_pd(fr->epsfac);
 529     charge           = mdatoms->chargeA;
 530     nvdwtype         = fr->ntype;
 531     vdwparam         = fr->nbfp;
 532     vdwtype          = mdatoms->typeA;
 533
 534     vftab            = kernel_data->table_elec_vdw->data;
 535     vftabscale       = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
 536
 537     /* Avoid stupid compiler warnings */
 538     jnrA = jnrB = jnrC = jnrD = 0;
 539     j_coord_offsetA = 0;
 540     j_coord_offsetB = 0;
 541     j_coord_offsetC = 0;
 542     j_coord_offsetD = 0;
 543
 544     outeriter        = 0;
 545     inneriter        = 0;
 546
 547     for(iidx=0;iidx<4*DIM;iidx++)
 548     {
 549         scratch[iidx] = 0.0;
 550     }
 551
 552     /* Start outer loop over neighborlists */
 553     for(iidx=0; iidx<nri; iidx++)
 554     {
 555         /* Load shift vector for this list */
 556         i_shift_offset   = DIM*shiftidx[iidx];
 557
 558         /* Load limits for loop over neighbors */
 559         j_index_start    = jindex[iidx];
 560         j_index_end      = jindex[iidx+1];
 561
 562         /* Get outer coordinate index */
 563         inr              = iinr[iidx];
 564         i_coord_offset   = DIM*inr;
 565
 566         /* Load i particle coords and add shift vector */
 567         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 568
 569         fix0             = _mm256_setzero_pd();
 570         fiy0             = _mm256_setzero_pd();
 571         fiz0             = _mm256_setzero_pd();
 572
 573         /* Load parameters for i particles */
 574         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 575         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 576
 577         /* Start inner kernel loop */
 578         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 579         {
 580
 581             /* Get j neighbor index, and coordinate index */
 582             jnrA             = jjnr[jidx];
 583             jnrB             = jjnr[jidx+1];
 584             jnrC             = jjnr[jidx+2];
 585             jnrD             = jjnr[jidx+3];
 586             j_coord_offsetA  = DIM*jnrA;
 587             j_coord_offsetB  = DIM*jnrB;
 588             j_coord_offsetC  = DIM*jnrC;
 589             j_coord_offsetD  = DIM*jnrD;
 590
 591             /* load j atom coordinates */
 592             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 593                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 594                                                  &jx0,&jy0,&jz0);
 595
 596             /* Calculate displacement vector */
 597             dx00             = _mm256_sub_pd(ix0,jx0);
 598             dy00             = _mm256_sub_pd(iy0,jy0);
 599             dz00             = _mm256_sub_pd(iz0,jz0);
 600
 601             /* Calculate squared distance and things based on it */
 602             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 603
 604             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 605
 606             /* Load parameters for j particles */
 607             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 608                                                                  charge+jnrC+0,charge+jnrD+0);
 609             vdwjidx0A        = 2*vdwtype[jnrA+0];
 610             vdwjidx0B        = 2*vdwtype[jnrB+0];
 611             vdwjidx0C        = 2*vdwtype[jnrC+0];
 612             vdwjidx0D        = 2*vdwtype[jnrD+0];
 613
 614             /**************************
 615              * CALCULATE INTERACTIONS *
 616              **************************/
 617
 618             r00              = _mm256_mul_pd(rsq00,rinv00);
 619
 620             /* Compute parameters for interactions between i and j atoms */
 621             qq00             = _mm256_mul_pd(iq0,jq0);
 622             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 623                                             vdwioffsetptr0+vdwjidx0B,
 624                                             vdwioffsetptr0+vdwjidx0C,
 625                                             vdwioffsetptr0+vdwjidx0D,
 626                                             &c6_00,&c12_00);
 627
 628             /* Calculate table index by multiplying r with table scale and truncate to integer */
 629             rt               = _mm256_mul_pd(r00,vftabscale);
 630             vfitab           = _mm256_cvttpd_epi32(rt);
 631             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 632             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 633
 634             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 635             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 636             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 637             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 638             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 639             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 640             Heps             = _mm256_mul_pd(vfeps,H);
 641             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 642             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 643             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 644
 645             /* CUBIC SPLINE TABLE DISPERSION */
 646             vfitab           = _mm_add_epi32(vfitab,ifour);
 647             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 648             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 649             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 650             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 651             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 652             Heps             = _mm256_mul_pd(vfeps,H);
 653             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 654             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 655             fvdw6            = _mm256_mul_pd(c6_00,FF);
 656
 657             /* CUBIC SPLINE TABLE REPULSION */
 658             vfitab           = _mm_add_epi32(vfitab,ifour);
 659             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 660             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 661             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 662             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 663             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 664             Heps             = _mm256_mul_pd(vfeps,H);
 665             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 666             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 667             fvdw12           = _mm256_mul_pd(c12_00,FF);
 668             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 669
 670             fscal            = _mm256_add_pd(felec,fvdw);
 671
 672             /* Calculate temporary vectorial force */
 673             tx               = _mm256_mul_pd(fscal,dx00);
 674             ty               = _mm256_mul_pd(fscal,dy00);
 675             tz               = _mm256_mul_pd(fscal,dz00);
 676
 677             /* Update vectorial force */
 678             fix0             = _mm256_add_pd(fix0,tx);
 679             fiy0             = _mm256_add_pd(fiy0,ty);
 680             fiz0             = _mm256_add_pd(fiz0,tz);
 681
 682             fjptrA             = f+j_coord_offsetA;
 683             fjptrB             = f+j_coord_offsetB;
 684             fjptrC             = f+j_coord_offsetC;
 685             fjptrD             = f+j_coord_offsetD;
 686             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 687
 688             /* Inner loop uses 61 flops */
 689         }
 690
 691         if(jidx<j_index_end)
 692         {
 693
 694             /* Get j neighbor index, and coordinate index */
 695             jnrlistA         = jjnr[jidx];
 696             jnrlistB         = jjnr[jidx+1];
 697             jnrlistC         = jjnr[jidx+2];
 698             jnrlistD         = jjnr[jidx+3];
 699             /* Sign of each element will be negative for non-real atoms.
 700              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 701              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 702              */
 703             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 704
 705             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 706             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 707             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 708
 709             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 710             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 711             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 712             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 713             j_coord_offsetA  = DIM*jnrA;
 714             j_coord_offsetB  = DIM*jnrB;
 715             j_coord_offsetC  = DIM*jnrC;
 716             j_coord_offsetD  = DIM*jnrD;
 717
 718             /* load j atom coordinates */
 719             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 720                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 721                                                  &jx0,&jy0,&jz0);
 722
 723             /* Calculate displacement vector */
 724             dx00             = _mm256_sub_pd(ix0,jx0);
 725             dy00             = _mm256_sub_pd(iy0,jy0);
 726             dz00             = _mm256_sub_pd(iz0,jz0);
 727
 728             /* Calculate squared distance and things based on it */
 729             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 730
 731             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 732
 733             /* Load parameters for j particles */
 734             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 735                                                                  charge+jnrC+0,charge+jnrD+0);
 736             vdwjidx0A        = 2*vdwtype[jnrA+0];
 737             vdwjidx0B        = 2*vdwtype[jnrB+0];
 738             vdwjidx0C        = 2*vdwtype[jnrC+0];
 739             vdwjidx0D        = 2*vdwtype[jnrD+0];
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             r00              = _mm256_mul_pd(rsq00,rinv00);
 746             r00              = _mm256_andnot_pd(dummy_mask,r00);
 747
 748             /* Compute parameters for interactions between i and j atoms */
 749             qq00             = _mm256_mul_pd(iq0,jq0);
 750             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 751                                             vdwioffsetptr0+vdwjidx0B,
 752                                             vdwioffsetptr0+vdwjidx0C,
 753                                             vdwioffsetptr0+vdwjidx0D,
 754                                             &c6_00,&c12_00);
 755
 756             /* Calculate table index by multiplying r with table scale and truncate to integer */
 757             rt               = _mm256_mul_pd(r00,vftabscale);
 758             vfitab           = _mm256_cvttpd_epi32(rt);
 759             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 760             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 761
 762             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 763             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 764             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 765             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 766             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 767             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 768             Heps             = _mm256_mul_pd(vfeps,H);
 769             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 770             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 771             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 772
 773             /* CUBIC SPLINE TABLE DISPERSION */
 774             vfitab           = _mm_add_epi32(vfitab,ifour);
 775             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 776             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 777             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 778             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 779             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 780             Heps             = _mm256_mul_pd(vfeps,H);
 781             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 782             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 783             fvdw6            = _mm256_mul_pd(c6_00,FF);
 784
 785             /* CUBIC SPLINE TABLE REPULSION */
 786             vfitab           = _mm_add_epi32(vfitab,ifour);
 787             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 788             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 789             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 790             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 791             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 792             Heps             = _mm256_mul_pd(vfeps,H);
 793             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 794             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 795             fvdw12           = _mm256_mul_pd(c12_00,FF);
 796             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 797
 798             fscal            = _mm256_add_pd(felec,fvdw);
 799
 800             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 801
 802             /* Calculate temporary vectorial force */
 803             tx               = _mm256_mul_pd(fscal,dx00);
 804             ty               = _mm256_mul_pd(fscal,dy00);
 805             tz               = _mm256_mul_pd(fscal,dz00);
 806
 807             /* Update vectorial force */
 808             fix0             = _mm256_add_pd(fix0,tx);
 809             fiy0             = _mm256_add_pd(fiy0,ty);
 810             fiz0             = _mm256_add_pd(fiz0,tz);
 811
 812             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 813             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 814             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 815             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 816             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 817
 818             /* Inner loop uses 62 flops */
 819         }
 820
 821         /* End of innermost loop */
 822
 823         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 824                                                  f+i_coord_offset,fshift+i_shift_offset);
 825
 826         /* Increment number of inner iterations */
 827         inneriter                  += j_index_end - j_index_start;
 828
 829         /* Outer loop uses 7 flops */
 830     }
 831
 832     /* Increment number of outer iterations */
 833     outeriter        += nri;
 834
 835     /* Update outer/inner flops */
 836
 837     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);
 838 }