src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwLJEw_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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  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "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_ElecEw_VdwLJEw_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwLJEw_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     real *           vdwgridioffsetptr0;
  86     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  97     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  98     __m256d           c6grid_00;
  99     real             *vdwgridparam;
 100     __m256d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 101     __m256d           one_half  = _mm256_set1_pd(0.5);
 102     __m256d           minus_one = _mm256_set1_pd(-1.0);
 103     __m128i          ewitab;
 104     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 105     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 106     real             *ewtab;
 107     __m256d          dummy_mask,cutoff_mask;
 108     __m128           tmpmask0,tmpmask1;
 109     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 110     __m256d          one     = _mm256_set1_pd(1.0);
 111     __m256d          two     = _mm256_set1_pd(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm256_set1_pd(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128     vdwgridparam     = fr->ljpme_c6grid;
 129     sh_lj_ewald      = _mm256_set1_pd(fr->ic->sh_lj_ewald);
 130     ewclj            = _mm256_set1_pd(fr->ewaldcoeff_lj);
 131     ewclj2           = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
 132
 133     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 134     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 135     beta2            = _mm256_mul_pd(beta,beta);
 136     beta3            = _mm256_mul_pd(beta,beta2);
 137
 138     ewtab            = fr->ic->tabq_coul_FDV0;
 139     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 140     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = jnrC = jnrD = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146     j_coord_offsetC = 0;
 147     j_coord_offsetD = 0;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     for(iidx=0;iidx<4*DIM;iidx++)
 153     {
 154         scratch[iidx] = 0.0;
 155     }
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 173
 174         fix0             = _mm256_setzero_pd();
 175         fiy0             = _mm256_setzero_pd();
 176         fiz0             = _mm256_setzero_pd();
 177
 178         /* Load parameters for i particles */
 179         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 180         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 181         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 182
 183         /* Reset potential sums */
 184         velecsum         = _mm256_setzero_pd();
 185         vvdwsum          = _mm256_setzero_pd();
 186
 187         /* Start inner kernel loop */
 188         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 189         {
 190
 191             /* Get j neighbor index, and coordinate index */
 192             jnrA             = jjnr[jidx];
 193             jnrB             = jjnr[jidx+1];
 194             jnrC             = jjnr[jidx+2];
 195             jnrD             = jjnr[jidx+3];
 196             j_coord_offsetA  = DIM*jnrA;
 197             j_coord_offsetB  = DIM*jnrB;
 198             j_coord_offsetC  = DIM*jnrC;
 199             j_coord_offsetD  = DIM*jnrD;
 200
 201             /* load j atom coordinates */
 202             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 203                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 204                                                  &jx0,&jy0,&jz0);
 205
 206             /* Calculate displacement vector */
 207             dx00             = _mm256_sub_pd(ix0,jx0);
 208             dy00             = _mm256_sub_pd(iy0,jy0);
 209             dz00             = _mm256_sub_pd(iz0,jz0);
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 213
 214             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 215
 216             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 217
 218             /* Load parameters for j particles */
 219             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 220                                                                  charge+jnrC+0,charge+jnrD+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223             vdwjidx0C        = 2*vdwtype[jnrC+0];
 224             vdwjidx0D        = 2*vdwtype[jnrD+0];
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             r00              = _mm256_mul_pd(rsq00,rinv00);
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             qq00             = _mm256_mul_pd(iq0,jq0);
 234             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 235                                             vdwioffsetptr0+vdwjidx0B,
 236                                             vdwioffsetptr0+vdwjidx0C,
 237                                             vdwioffsetptr0+vdwjidx0D,
 238                                             &c6_00,&c12_00);
 239
 240             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 241                                                                   vdwgridioffsetptr0+vdwjidx0B,
 242                                                                   vdwgridioffsetptr0+vdwjidx0C,
 243                                                                   vdwgridioffsetptr0+vdwjidx0D);
 244
 245             /* EWALD ELECTROSTATICS */
 246
 247             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 248             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 249             ewitab           = _mm256_cvttpd_epi32(ewrt);
 250             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 251             ewitab           = _mm_slli_epi32(ewitab,2);
 252             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 253             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 254             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 255             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 256             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 257             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 258             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 259             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 260             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 261
 262             /* Analytical LJ-PME */
 263             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 264             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 265             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 266             exponent         = gmx_simd_exp_d(ewcljrsq);
 267             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 268             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 269             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 270             vvdw6            = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
 271             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 272             vvdw             = _mm256_sub_pd(_mm256_mul_pd(vvdw12,one_twelfth),_mm256_mul_pd(vvdw6,one_sixth));
 273             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 274             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velecsum         = _mm256_add_pd(velecsum,velec);
 278             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 279
 280             fscal            = _mm256_add_pd(felec,fvdw);
 281
 282             /* Calculate temporary vectorial force */
 283             tx               = _mm256_mul_pd(fscal,dx00);
 284             ty               = _mm256_mul_pd(fscal,dy00);
 285             tz               = _mm256_mul_pd(fscal,dz00);
 286
 287             /* Update vectorial force */
 288             fix0             = _mm256_add_pd(fix0,tx);
 289             fiy0             = _mm256_add_pd(fiy0,ty);
 290             fiz0             = _mm256_add_pd(fiz0,tz);
 291
 292             fjptrA             = f+j_coord_offsetA;
 293             fjptrB             = f+j_coord_offsetB;
 294             fjptrC             = f+j_coord_offsetC;
 295             fjptrD             = f+j_coord_offsetD;
 296             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 297
 298             /* Inner loop uses 72 flops */
 299         }
 300
 301         if(jidx<j_index_end)
 302         {
 303
 304             /* Get j neighbor index, and coordinate index */
 305             jnrlistA         = jjnr[jidx];
 306             jnrlistB         = jjnr[jidx+1];
 307             jnrlistC         = jjnr[jidx+2];
 308             jnrlistD         = jjnr[jidx+3];
 309             /* Sign of each element will be negative for non-real atoms.
 310              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 311              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 312              */
 313             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 314
 315             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 316             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 317             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 318
 319             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 320             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 321             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 322             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 323             j_coord_offsetA  = DIM*jnrA;
 324             j_coord_offsetB  = DIM*jnrB;
 325             j_coord_offsetC  = DIM*jnrC;
 326             j_coord_offsetD  = DIM*jnrD;
 327
 328             /* load j atom coordinates */
 329             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 330                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 331                                                  &jx0,&jy0,&jz0);
 332
 333             /* Calculate displacement vector */
 334             dx00             = _mm256_sub_pd(ix0,jx0);
 335             dy00             = _mm256_sub_pd(iy0,jy0);
 336             dz00             = _mm256_sub_pd(iz0,jz0);
 337
 338             /* Calculate squared distance and things based on it */
 339             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 340
 341             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 342
 343             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 344
 345             /* Load parameters for j particles */
 346             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 347                                                                  charge+jnrC+0,charge+jnrD+0);
 348             vdwjidx0A        = 2*vdwtype[jnrA+0];
 349             vdwjidx0B        = 2*vdwtype[jnrB+0];
 350             vdwjidx0C        = 2*vdwtype[jnrC+0];
 351             vdwjidx0D        = 2*vdwtype[jnrD+0];
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             r00              = _mm256_mul_pd(rsq00,rinv00);
 358             r00              = _mm256_andnot_pd(dummy_mask,r00);
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq00             = _mm256_mul_pd(iq0,jq0);
 362             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 363                                             vdwioffsetptr0+vdwjidx0B,
 364                                             vdwioffsetptr0+vdwjidx0C,
 365                                             vdwioffsetptr0+vdwjidx0D,
 366                                             &c6_00,&c12_00);
 367
 368             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 369                                                                   vdwgridioffsetptr0+vdwjidx0B,
 370                                                                   vdwgridioffsetptr0+vdwjidx0C,
 371                                                                   vdwgridioffsetptr0+vdwjidx0D);
 372
 373             /* EWALD ELECTROSTATICS */
 374
 375             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 376             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 377             ewitab           = _mm256_cvttpd_epi32(ewrt);
 378             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 379             ewitab           = _mm_slli_epi32(ewitab,2);
 380             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 381             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 382             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 383             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 384             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 385             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 386             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 387             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 388             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 389
 390             /* Analytical LJ-PME */
 391             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 392             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 393             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 394             exponent         = gmx_simd_exp_d(ewcljrsq);
 395             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 396             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 397             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 398             vvdw6            = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
 399             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 400             vvdw             = _mm256_sub_pd(_mm256_mul_pd(vvdw12,one_twelfth),_mm256_mul_pd(vvdw6,one_sixth));
 401             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 402             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velec            = _mm256_andnot_pd(dummy_mask,velec);
 406             velecsum         = _mm256_add_pd(velecsum,velec);
 407             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 408             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 409
 410             fscal            = _mm256_add_pd(felec,fvdw);
 411
 412             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 413
 414             /* Calculate temporary vectorial force */
 415             tx               = _mm256_mul_pd(fscal,dx00);
 416             ty               = _mm256_mul_pd(fscal,dy00);
 417             tz               = _mm256_mul_pd(fscal,dz00);
 418
 419             /* Update vectorial force */
 420             fix0             = _mm256_add_pd(fix0,tx);
 421             fiy0             = _mm256_add_pd(fiy0,ty);
 422             fiz0             = _mm256_add_pd(fiz0,tz);
 423
 424             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 425             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 426             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 427             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 428             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 429
 430             /* Inner loop uses 73 flops */
 431         }
 432
 433         /* End of innermost loop */
 434
 435         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 436                                                  f+i_coord_offset,fshift+i_shift_offset);
 437
 438         ggid                        = gid[iidx];
 439         /* Update potential energies */
 440         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 441         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 442
 443         /* Increment number of inner iterations */
 444         inneriter                  += j_index_end - j_index_start;
 445
 446         /* Outer loop uses 9 flops */
 447     }
 448
 449     /* Increment number of outer iterations */
 450     outeriter        += nri;
 451
 452     /* Update outer/inner flops */
 453
 454     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 455 }
 456 /*
 457  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_256_double
 458  * Electrostatics interaction: Ewald
 459  * VdW interaction:            LJEwald
 460  * Geometry:                   Particle-Particle
 461  * Calculate force/pot:        Force
 462  */
 463 void
 464 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_256_double
 465                     (t_nblist                    * gmx_restrict       nlist,
 466                      rvec                        * gmx_restrict          xx,
 467                      rvec                        * gmx_restrict          ff,
 468                      t_forcerec                  * gmx_restrict          fr,
 469                      t_mdatoms                   * gmx_restrict     mdatoms,
 470                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 471                      t_nrnb                      * gmx_restrict        nrnb)
 472 {
 473     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 474      * just 0 for non-waters.
 475      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 476      * jnr indices corresponding to data put in the four positions in the SIMD register.
 477      */
 478     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 479     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 480     int              jnrA,jnrB,jnrC,jnrD;
 481     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 482     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 483     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 484     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 485     real             rcutoff_scalar;
 486     real             *shiftvec,*fshift,*x,*f;
 487     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 488     real             scratch[4*DIM];
 489     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 490     real *           vdwioffsetptr0;
 491     real *           vdwgridioffsetptr0;
 492     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 493     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 494     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 495     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 496     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 497     real             *charge;
 498     int              nvdwtype;
 499     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 500     int              *vdwtype;
 501     real             *vdwparam;
 502     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 503     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 504     __m256d           c6grid_00;
 505     real             *vdwgridparam;
 506     __m256d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 507     __m256d           one_half  = _mm256_set1_pd(0.5);
 508     __m256d           minus_one = _mm256_set1_pd(-1.0);
 509     __m128i          ewitab;
 510     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 511     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 512     real             *ewtab;
 513     __m256d          dummy_mask,cutoff_mask;
 514     __m128           tmpmask0,tmpmask1;
 515     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 516     __m256d          one     = _mm256_set1_pd(1.0);
 517     __m256d          two     = _mm256_set1_pd(2.0);
 518     x                = xx[0];
 519     f                = ff[0];
 520
 521     nri              = nlist->nri;
 522     iinr             = nlist->iinr;
 523     jindex           = nlist->jindex;
 524     jjnr             = nlist->jjnr;
 525     shiftidx         = nlist->shift;
 526     gid              = nlist->gid;
 527     shiftvec         = fr->shift_vec[0];
 528     fshift           = fr->fshift[0];
 529     facel            = _mm256_set1_pd(fr->epsfac);
 530     charge           = mdatoms->chargeA;
 531     nvdwtype         = fr->ntype;
 532     vdwparam         = fr->nbfp;
 533     vdwtype          = mdatoms->typeA;
 534     vdwgridparam     = fr->ljpme_c6grid;
 535     sh_lj_ewald      = _mm256_set1_pd(fr->ic->sh_lj_ewald);
 536     ewclj            = _mm256_set1_pd(fr->ewaldcoeff_lj);
 537     ewclj2           = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
 538
 539     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 540     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 541     beta2            = _mm256_mul_pd(beta,beta);
 542     beta3            = _mm256_mul_pd(beta,beta2);
 543
 544     ewtab            = fr->ic->tabq_coul_F;
 545     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 546     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 547
 548     /* Avoid stupid compiler warnings */
 549     jnrA = jnrB = jnrC = jnrD = 0;
 550     j_coord_offsetA = 0;
 551     j_coord_offsetB = 0;
 552     j_coord_offsetC = 0;
 553     j_coord_offsetD = 0;
 554
 555     outeriter        = 0;
 556     inneriter        = 0;
 557
 558     for(iidx=0;iidx<4*DIM;iidx++)
 559     {
 560         scratch[iidx] = 0.0;
 561     }
 562
 563     /* Start outer loop over neighborlists */
 564     for(iidx=0; iidx<nri; iidx++)
 565     {
 566         /* Load shift vector for this list */
 567         i_shift_offset   = DIM*shiftidx[iidx];
 568
 569         /* Load limits for loop over neighbors */
 570         j_index_start    = jindex[iidx];
 571         j_index_end      = jindex[iidx+1];
 572
 573         /* Get outer coordinate index */
 574         inr              = iinr[iidx];
 575         i_coord_offset   = DIM*inr;
 576
 577         /* Load i particle coords and add shift vector */
 578         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 579
 580         fix0             = _mm256_setzero_pd();
 581         fiy0             = _mm256_setzero_pd();
 582         fiz0             = _mm256_setzero_pd();
 583
 584         /* Load parameters for i particles */
 585         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 586         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 587         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 588
 589         /* Start inner kernel loop */
 590         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 591         {
 592
 593             /* Get j neighbor index, and coordinate index */
 594             jnrA             = jjnr[jidx];
 595             jnrB             = jjnr[jidx+1];
 596             jnrC             = jjnr[jidx+2];
 597             jnrD             = jjnr[jidx+3];
 598             j_coord_offsetA  = DIM*jnrA;
 599             j_coord_offsetB  = DIM*jnrB;
 600             j_coord_offsetC  = DIM*jnrC;
 601             j_coord_offsetD  = DIM*jnrD;
 602
 603             /* load j atom coordinates */
 604             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 605                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 606                                                  &jx0,&jy0,&jz0);
 607
 608             /* Calculate displacement vector */
 609             dx00             = _mm256_sub_pd(ix0,jx0);
 610             dy00             = _mm256_sub_pd(iy0,jy0);
 611             dz00             = _mm256_sub_pd(iz0,jz0);
 612
 613             /* Calculate squared distance and things based on it */
 614             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 615
 616             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 617
 618             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 619
 620             /* Load parameters for j particles */
 621             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 622                                                                  charge+jnrC+0,charge+jnrD+0);
 623             vdwjidx0A        = 2*vdwtype[jnrA+0];
 624             vdwjidx0B        = 2*vdwtype[jnrB+0];
 625             vdwjidx0C        = 2*vdwtype[jnrC+0];
 626             vdwjidx0D        = 2*vdwtype[jnrD+0];
 627
 628             /**************************
 629              * CALCULATE INTERACTIONS *
 630              **************************/
 631
 632             r00              = _mm256_mul_pd(rsq00,rinv00);
 633
 634             /* Compute parameters for interactions between i and j atoms */
 635             qq00             = _mm256_mul_pd(iq0,jq0);
 636             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 637                                             vdwioffsetptr0+vdwjidx0B,
 638                                             vdwioffsetptr0+vdwjidx0C,
 639                                             vdwioffsetptr0+vdwjidx0D,
 640                                             &c6_00,&c12_00);
 641
 642             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 643                                                                   vdwgridioffsetptr0+vdwjidx0B,
 644                                                                   vdwgridioffsetptr0+vdwjidx0C,
 645                                                                   vdwgridioffsetptr0+vdwjidx0D);
 646
 647             /* EWALD ELECTROSTATICS */
 648
 649             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 650             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 651             ewitab           = _mm256_cvttpd_epi32(ewrt);
 652             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 653             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 654                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 655                                             &ewtabF,&ewtabFn);
 656             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 657             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 658
 659             /* Analytical LJ-PME */
 660             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 661             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 662             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 663             exponent         = gmx_simd_exp_d(ewcljrsq);
 664             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 665             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 666             /* f6A = 6 * C6grid * (1 - poly) */
 667             f6A              = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
 668             /* f6B = C6grid * exponent * beta^6 */
 669             f6B              = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
 670             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 671             fvdw              = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 672
 673             fscal            = _mm256_add_pd(felec,fvdw);
 674
 675             /* Calculate temporary vectorial force */
 676             tx               = _mm256_mul_pd(fscal,dx00);
 677             ty               = _mm256_mul_pd(fscal,dy00);
 678             tz               = _mm256_mul_pd(fscal,dz00);
 679
 680             /* Update vectorial force */
 681             fix0             = _mm256_add_pd(fix0,tx);
 682             fiy0             = _mm256_add_pd(fiy0,ty);
 683             fiz0             = _mm256_add_pd(fiz0,tz);
 684
 685             fjptrA             = f+j_coord_offsetA;
 686             fjptrB             = f+j_coord_offsetB;
 687             fjptrC             = f+j_coord_offsetC;
 688             fjptrD             = f+j_coord_offsetD;
 689             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 690
 691             /* Inner loop uses 59 flops */
 692         }
 693
 694         if(jidx<j_index_end)
 695         {
 696
 697             /* Get j neighbor index, and coordinate index */
 698             jnrlistA         = jjnr[jidx];
 699             jnrlistB         = jjnr[jidx+1];
 700             jnrlistC         = jjnr[jidx+2];
 701             jnrlistD         = jjnr[jidx+3];
 702             /* Sign of each element will be negative for non-real atoms.
 703              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 704              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 705              */
 706             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 707
 708             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 709             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 710             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 711
 712             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 713             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 714             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 715             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 716             j_coord_offsetA  = DIM*jnrA;
 717             j_coord_offsetB  = DIM*jnrB;
 718             j_coord_offsetC  = DIM*jnrC;
 719             j_coord_offsetD  = DIM*jnrD;
 720
 721             /* load j atom coordinates */
 722             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 723                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 724                                                  &jx0,&jy0,&jz0);
 725
 726             /* Calculate displacement vector */
 727             dx00             = _mm256_sub_pd(ix0,jx0);
 728             dy00             = _mm256_sub_pd(iy0,jy0);
 729             dz00             = _mm256_sub_pd(iz0,jz0);
 730
 731             /* Calculate squared distance and things based on it */
 732             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 733
 734             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 735
 736             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 737
 738             /* Load parameters for j particles */
 739             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 740                                                                  charge+jnrC+0,charge+jnrD+0);
 741             vdwjidx0A        = 2*vdwtype[jnrA+0];
 742             vdwjidx0B        = 2*vdwtype[jnrB+0];
 743             vdwjidx0C        = 2*vdwtype[jnrC+0];
 744             vdwjidx0D        = 2*vdwtype[jnrD+0];
 745
 746             /**************************
 747              * CALCULATE INTERACTIONS *
 748              **************************/
 749
 750             r00              = _mm256_mul_pd(rsq00,rinv00);
 751             r00              = _mm256_andnot_pd(dummy_mask,r00);
 752
 753             /* Compute parameters for interactions between i and j atoms */
 754             qq00             = _mm256_mul_pd(iq0,jq0);
 755             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 756                                             vdwioffsetptr0+vdwjidx0B,
 757                                             vdwioffsetptr0+vdwjidx0C,
 758                                             vdwioffsetptr0+vdwjidx0D,
 759                                             &c6_00,&c12_00);
 760
 761             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 762                                                                   vdwgridioffsetptr0+vdwjidx0B,
 763                                                                   vdwgridioffsetptr0+vdwjidx0C,
 764                                                                   vdwgridioffsetptr0+vdwjidx0D);
 765
 766             /* EWALD ELECTROSTATICS */
 767
 768             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 769             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 770             ewitab           = _mm256_cvttpd_epi32(ewrt);
 771             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 772             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 773                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 774                                             &ewtabF,&ewtabFn);
 775             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 776             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 777
 778             /* Analytical LJ-PME */
 779             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 780             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 781             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 782             exponent         = gmx_simd_exp_d(ewcljrsq);
 783             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 784             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 785             /* f6A = 6 * C6grid * (1 - poly) */
 786             f6A              = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
 787             /* f6B = C6grid * exponent * beta^6 */
 788             f6B              = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
 789             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 790             fvdw              = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 791
 792             fscal            = _mm256_add_pd(felec,fvdw);
 793
 794             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 795
 796             /* Calculate temporary vectorial force */
 797             tx               = _mm256_mul_pd(fscal,dx00);
 798             ty               = _mm256_mul_pd(fscal,dy00);
 799             tz               = _mm256_mul_pd(fscal,dz00);
 800
 801             /* Update vectorial force */
 802             fix0             = _mm256_add_pd(fix0,tx);
 803             fiy0             = _mm256_add_pd(fiy0,ty);
 804             fiz0             = _mm256_add_pd(fiz0,tz);
 805
 806             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 807             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 808             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 809             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 810             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 811
 812             /* Inner loop uses 60 flops */
 813         }
 814
 815         /* End of innermost loop */
 816
 817         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 818                                                  f+i_coord_offset,fshift+i_shift_offset);
 819
 820         /* Increment number of inner iterations */
 821         inneriter                  += j_index_end - j_index_start;
 822
 823         /* Outer loop uses 7 flops */
 824     }
 825
 826     /* Increment number of outer iterations */
 827     outeriter        += nri;
 828
 829     /* Update outer/inner flops */
 830
 831     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);
 832 }