src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  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 "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_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_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     krf              = _mm256_set1_pd(fr->ic->k_rf);
 120     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 121     crf              = _mm256_set1_pd(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     vftab            = kernel_data->table_vdw->data;
 127     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 128
 129     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 130     rcutoff_scalar   = fr->rcoulomb;
 131     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 132     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = jnrC = jnrD = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138     j_coord_offsetC = 0;
 139     j_coord_offsetD = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     for(iidx=0;iidx<4*DIM;iidx++)
 145     {
 146         scratch[iidx] = 0.0;
 147     }
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 165
 166         fix0             = _mm256_setzero_pd();
 167         fiy0             = _mm256_setzero_pd();
 168         fiz0             = _mm256_setzero_pd();
 169
 170         /* Load parameters for i particles */
 171         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 172         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm256_setzero_pd();
 176         vvdwsum          = _mm256_setzero_pd();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             jnrC             = jjnr[jidx+2];
 186             jnrD             = jjnr[jidx+3];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189             j_coord_offsetC  = DIM*jnrC;
 190             j_coord_offsetD  = DIM*jnrD;
 191
 192             /* load j atom coordinates */
 193             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 195                                                  &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx00             = _mm256_sub_pd(ix0,jx0);
 199             dy00             = _mm256_sub_pd(iy0,jy0);
 200             dz00             = _mm256_sub_pd(iz0,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 204
 205             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 206
 207             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 211                                                                  charge+jnrC+0,charge+jnrD+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214             vdwjidx0C        = 2*vdwtype[jnrC+0];
 215             vdwjidx0D        = 2*vdwtype[jnrD+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 222             {
 223
 224             r00              = _mm256_mul_pd(rsq00,rinv00);
 225
 226             /* Compute parameters for interactions between i and j atoms */
 227             qq00             = _mm256_mul_pd(iq0,jq0);
 228             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 229                                             vdwioffsetptr0+vdwjidx0B,
 230                                             vdwioffsetptr0+vdwjidx0C,
 231                                             vdwioffsetptr0+vdwjidx0D,
 232                                             &c6_00,&c12_00);
 233
 234             /* Calculate table index by multiplying r with table scale and truncate to integer */
 235             rt               = _mm256_mul_pd(r00,vftabscale);
 236             vfitab           = _mm256_cvttpd_epi32(rt);
 237             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 238             vfitab           = _mm_slli_epi32(vfitab,3);
 239
 240             /* REACTION-FIELD ELECTROSTATICS */
 241             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 242             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 243
 244             /* CUBIC SPLINE TABLE DISPERSION */
 245             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 246             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 247             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 248             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 249             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 250             Heps             = _mm256_mul_pd(vfeps,H);
 251             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 252             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 253             vvdw6            = _mm256_mul_pd(c6_00,VV);
 254             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 255             fvdw6            = _mm256_mul_pd(c6_00,FF);
 256
 257             /* CUBIC SPLINE TABLE REPULSION */
 258             vfitab           = _mm_add_epi32(vfitab,ifour);
 259             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 260             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 261             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 262             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 263             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 264             Heps             = _mm256_mul_pd(vfeps,H);
 265             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 266             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 267             vvdw12           = _mm256_mul_pd(c12_00,VV);
 268             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 269             fvdw12           = _mm256_mul_pd(c12_00,FF);
 270             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 271             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 272
 273             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm256_and_pd(velec,cutoff_mask);
 277             velecsum         = _mm256_add_pd(velecsum,velec);
 278             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 279             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 280
 281             fscal            = _mm256_add_pd(felec,fvdw);
 282
 283             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm256_mul_pd(fscal,dx00);
 287             ty               = _mm256_mul_pd(fscal,dy00);
 288             tz               = _mm256_mul_pd(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm256_add_pd(fix0,tx);
 292             fiy0             = _mm256_add_pd(fiy0,ty);
 293             fiz0             = _mm256_add_pd(fiz0,tz);
 294
 295             fjptrA             = f+j_coord_offsetA;
 296             fjptrB             = f+j_coord_offsetB;
 297             fjptrC             = f+j_coord_offsetC;
 298             fjptrD             = f+j_coord_offsetD;
 299             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 300
 301             }
 302
 303             /* Inner loop uses 72 flops */
 304         }
 305
 306         if(jidx<j_index_end)
 307         {
 308
 309             /* Get j neighbor index, and coordinate index */
 310             jnrlistA         = jjnr[jidx];
 311             jnrlistB         = jjnr[jidx+1];
 312             jnrlistC         = jjnr[jidx+2];
 313             jnrlistD         = jjnr[jidx+3];
 314             /* Sign of each element will be negative for non-real atoms.
 315              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 316              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 317              */
 318             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 319
 320             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 321             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 322             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 323
 324             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 325             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 326             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 327             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 328             j_coord_offsetA  = DIM*jnrA;
 329             j_coord_offsetB  = DIM*jnrB;
 330             j_coord_offsetC  = DIM*jnrC;
 331             j_coord_offsetD  = DIM*jnrD;
 332
 333             /* load j atom coordinates */
 334             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 335                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 336                                                  &jx0,&jy0,&jz0);
 337
 338             /* Calculate displacement vector */
 339             dx00             = _mm256_sub_pd(ix0,jx0);
 340             dy00             = _mm256_sub_pd(iy0,jy0);
 341             dz00             = _mm256_sub_pd(iz0,jz0);
 342
 343             /* Calculate squared distance and things based on it */
 344             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 345
 346             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 347
 348             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 349
 350             /* Load parameters for j particles */
 351             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 352                                                                  charge+jnrC+0,charge+jnrD+0);
 353             vdwjidx0A        = 2*vdwtype[jnrA+0];
 354             vdwjidx0B        = 2*vdwtype[jnrB+0];
 355             vdwjidx0C        = 2*vdwtype[jnrC+0];
 356             vdwjidx0D        = 2*vdwtype[jnrD+0];
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 363             {
 364
 365             r00              = _mm256_mul_pd(rsq00,rinv00);
 366             r00              = _mm256_andnot_pd(dummy_mask,r00);
 367
 368             /* Compute parameters for interactions between i and j atoms */
 369             qq00             = _mm256_mul_pd(iq0,jq0);
 370             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 371                                             vdwioffsetptr0+vdwjidx0B,
 372                                             vdwioffsetptr0+vdwjidx0C,
 373                                             vdwioffsetptr0+vdwjidx0D,
 374                                             &c6_00,&c12_00);
 375
 376             /* Calculate table index by multiplying r with table scale and truncate to integer */
 377             rt               = _mm256_mul_pd(r00,vftabscale);
 378             vfitab           = _mm256_cvttpd_epi32(rt);
 379             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 380             vfitab           = _mm_slli_epi32(vfitab,3);
 381
 382             /* REACTION-FIELD ELECTROSTATICS */
 383             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 384             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 385
 386             /* CUBIC SPLINE TABLE DISPERSION */
 387             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 388             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 389             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 390             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 391             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 392             Heps             = _mm256_mul_pd(vfeps,H);
 393             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 394             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 395             vvdw6            = _mm256_mul_pd(c6_00,VV);
 396             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 397             fvdw6            = _mm256_mul_pd(c6_00,FF);
 398
 399             /* CUBIC SPLINE TABLE REPULSION */
 400             vfitab           = _mm_add_epi32(vfitab,ifour);
 401             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 402             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 403             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 404             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 405             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 406             Heps             = _mm256_mul_pd(vfeps,H);
 407             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 408             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 409             vvdw12           = _mm256_mul_pd(c12_00,VV);
 410             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 411             fvdw12           = _mm256_mul_pd(c12_00,FF);
 412             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 413             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 414
 415             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm256_and_pd(velec,cutoff_mask);
 419             velec            = _mm256_andnot_pd(dummy_mask,velec);
 420             velecsum         = _mm256_add_pd(velecsum,velec);
 421             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 422             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 423             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 424
 425             fscal            = _mm256_add_pd(felec,fvdw);
 426
 427             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 428
 429             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm256_mul_pd(fscal,dx00);
 433             ty               = _mm256_mul_pd(fscal,dy00);
 434             tz               = _mm256_mul_pd(fscal,dz00);
 435
 436             /* Update vectorial force */
 437             fix0             = _mm256_add_pd(fix0,tx);
 438             fiy0             = _mm256_add_pd(fiy0,ty);
 439             fiz0             = _mm256_add_pd(fiz0,tz);
 440
 441             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 442             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 443             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 444             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 445             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 446
 447             }
 448
 449             /* Inner loop uses 73 flops */
 450         }
 451
 452         /* End of innermost loop */
 453
 454         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 455                                                  f+i_coord_offset,fshift+i_shift_offset);
 456
 457         ggid                        = gid[iidx];
 458         /* Update potential energies */
 459         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 460         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 461
 462         /* Increment number of inner iterations */
 463         inneriter                  += j_index_end - j_index_start;
 464
 465         /* Outer loop uses 9 flops */
 466     }
 467
 468     /* Increment number of outer iterations */
 469     outeriter        += nri;
 470
 471     /* Update outer/inner flops */
 472
 473     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 474 }
 475 /*
 476  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_double
 477  * Electrostatics interaction: ReactionField
 478  * VdW interaction:            CubicSplineTable
 479  * Geometry:                   Particle-Particle
 480  * Calculate force/pot:        Force
 481  */
 482 void
 483 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_double
 484                     (t_nblist                    * gmx_restrict       nlist,
 485                      rvec                        * gmx_restrict          xx,
 486                      rvec                        * gmx_restrict          ff,
 487                      t_forcerec                  * gmx_restrict          fr,
 488                      t_mdatoms                   * gmx_restrict     mdatoms,
 489                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 490                      t_nrnb                      * gmx_restrict        nrnb)
 491 {
 492     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 493      * just 0 for non-waters.
 494      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 495      * jnr indices corresponding to data put in the four positions in the SIMD register.
 496      */
 497     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 498     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 499     int              jnrA,jnrB,jnrC,jnrD;
 500     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 501     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 502     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 503     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 504     real             rcutoff_scalar;
 505     real             *shiftvec,*fshift,*x,*f;
 506     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 507     real             scratch[4*DIM];
 508     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 509     real *           vdwioffsetptr0;
 510     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 511     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 512     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 513     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 514     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 515     real             *charge;
 516     int              nvdwtype;
 517     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 518     int              *vdwtype;
 519     real             *vdwparam;
 520     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 521     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 522     __m128i          vfitab;
 523     __m128i          ifour       = _mm_set1_epi32(4);
 524     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 525     real             *vftab;
 526     __m256d          dummy_mask,cutoff_mask;
 527     __m128           tmpmask0,tmpmask1;
 528     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 529     __m256d          one     = _mm256_set1_pd(1.0);
 530     __m256d          two     = _mm256_set1_pd(2.0);
 531     x                = xx[0];
 532     f                = ff[0];
 533
 534     nri              = nlist->nri;
 535     iinr             = nlist->iinr;
 536     jindex           = nlist->jindex;
 537     jjnr             = nlist->jjnr;
 538     shiftidx         = nlist->shift;
 539     gid              = nlist->gid;
 540     shiftvec         = fr->shift_vec[0];
 541     fshift           = fr->fshift[0];
 542     facel            = _mm256_set1_pd(fr->epsfac);
 543     charge           = mdatoms->chargeA;
 544     krf              = _mm256_set1_pd(fr->ic->k_rf);
 545     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 546     crf              = _mm256_set1_pd(fr->ic->c_rf);
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550
 551     vftab            = kernel_data->table_vdw->data;
 552     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 553
 554     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 555     rcutoff_scalar   = fr->rcoulomb;
 556     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 557     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 558
 559     /* Avoid stupid compiler warnings */
 560     jnrA = jnrB = jnrC = jnrD = 0;
 561     j_coord_offsetA = 0;
 562     j_coord_offsetB = 0;
 563     j_coord_offsetC = 0;
 564     j_coord_offsetD = 0;
 565
 566     outeriter        = 0;
 567     inneriter        = 0;
 568
 569     for(iidx=0;iidx<4*DIM;iidx++)
 570     {
 571         scratch[iidx] = 0.0;
 572     }
 573
 574     /* Start outer loop over neighborlists */
 575     for(iidx=0; iidx<nri; iidx++)
 576     {
 577         /* Load shift vector for this list */
 578         i_shift_offset   = DIM*shiftidx[iidx];
 579
 580         /* Load limits for loop over neighbors */
 581         j_index_start    = jindex[iidx];
 582         j_index_end      = jindex[iidx+1];
 583
 584         /* Get outer coordinate index */
 585         inr              = iinr[iidx];
 586         i_coord_offset   = DIM*inr;
 587
 588         /* Load i particle coords and add shift vector */
 589         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 590
 591         fix0             = _mm256_setzero_pd();
 592         fiy0             = _mm256_setzero_pd();
 593         fiz0             = _mm256_setzero_pd();
 594
 595         /* Load parameters for i particles */
 596         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 597         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 598
 599         /* Start inner kernel loop */
 600         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 601         {
 602
 603             /* Get j neighbor index, and coordinate index */
 604             jnrA             = jjnr[jidx];
 605             jnrB             = jjnr[jidx+1];
 606             jnrC             = jjnr[jidx+2];
 607             jnrD             = jjnr[jidx+3];
 608             j_coord_offsetA  = DIM*jnrA;
 609             j_coord_offsetB  = DIM*jnrB;
 610             j_coord_offsetC  = DIM*jnrC;
 611             j_coord_offsetD  = DIM*jnrD;
 612
 613             /* load j atom coordinates */
 614             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 615                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 616                                                  &jx0,&jy0,&jz0);
 617
 618             /* Calculate displacement vector */
 619             dx00             = _mm256_sub_pd(ix0,jx0);
 620             dy00             = _mm256_sub_pd(iy0,jy0);
 621             dz00             = _mm256_sub_pd(iz0,jz0);
 622
 623             /* Calculate squared distance and things based on it */
 624             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 625
 626             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 627
 628             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 629
 630             /* Load parameters for j particles */
 631             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 632                                                                  charge+jnrC+0,charge+jnrD+0);
 633             vdwjidx0A        = 2*vdwtype[jnrA+0];
 634             vdwjidx0B        = 2*vdwtype[jnrB+0];
 635             vdwjidx0C        = 2*vdwtype[jnrC+0];
 636             vdwjidx0D        = 2*vdwtype[jnrD+0];
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 643             {
 644
 645             r00              = _mm256_mul_pd(rsq00,rinv00);
 646
 647             /* Compute parameters for interactions between i and j atoms */
 648             qq00             = _mm256_mul_pd(iq0,jq0);
 649             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 650                                             vdwioffsetptr0+vdwjidx0B,
 651                                             vdwioffsetptr0+vdwjidx0C,
 652                                             vdwioffsetptr0+vdwjidx0D,
 653                                             &c6_00,&c12_00);
 654
 655             /* Calculate table index by multiplying r with table scale and truncate to integer */
 656             rt               = _mm256_mul_pd(r00,vftabscale);
 657             vfitab           = _mm256_cvttpd_epi32(rt);
 658             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 659             vfitab           = _mm_slli_epi32(vfitab,3);
 660
 661             /* REACTION-FIELD ELECTROSTATICS */
 662             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 663
 664             /* CUBIC SPLINE TABLE DISPERSION */
 665             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 666             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 667             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 668             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 669             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 670             Heps             = _mm256_mul_pd(vfeps,H);
 671             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 672             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 673             fvdw6            = _mm256_mul_pd(c6_00,FF);
 674
 675             /* CUBIC SPLINE TABLE REPULSION */
 676             vfitab           = _mm_add_epi32(vfitab,ifour);
 677             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 678             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 679             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 680             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 681             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 682             Heps             = _mm256_mul_pd(vfeps,H);
 683             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 684             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 685             fvdw12           = _mm256_mul_pd(c12_00,FF);
 686             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 687
 688             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 689
 690             fscal            = _mm256_add_pd(felec,fvdw);
 691
 692             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 693
 694             /* Calculate temporary vectorial force */
 695             tx               = _mm256_mul_pd(fscal,dx00);
 696             ty               = _mm256_mul_pd(fscal,dy00);
 697             tz               = _mm256_mul_pd(fscal,dz00);
 698
 699             /* Update vectorial force */
 700             fix0             = _mm256_add_pd(fix0,tx);
 701             fiy0             = _mm256_add_pd(fiy0,ty);
 702             fiz0             = _mm256_add_pd(fiz0,tz);
 703
 704             fjptrA             = f+j_coord_offsetA;
 705             fjptrB             = f+j_coord_offsetB;
 706             fjptrC             = f+j_coord_offsetC;
 707             fjptrD             = f+j_coord_offsetD;
 708             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 709
 710             }
 711
 712             /* Inner loop uses 57 flops */
 713         }
 714
 715         if(jidx<j_index_end)
 716         {
 717
 718             /* Get j neighbor index, and coordinate index */
 719             jnrlistA         = jjnr[jidx];
 720             jnrlistB         = jjnr[jidx+1];
 721             jnrlistC         = jjnr[jidx+2];
 722             jnrlistD         = jjnr[jidx+3];
 723             /* Sign of each element will be negative for non-real atoms.
 724              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 725              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 726              */
 727             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 728
 729             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 730             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 731             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 732
 733             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 734             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 735             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 736             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 737             j_coord_offsetA  = DIM*jnrA;
 738             j_coord_offsetB  = DIM*jnrB;
 739             j_coord_offsetC  = DIM*jnrC;
 740             j_coord_offsetD  = DIM*jnrD;
 741
 742             /* load j atom coordinates */
 743             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 744                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 745                                                  &jx0,&jy0,&jz0);
 746
 747             /* Calculate displacement vector */
 748             dx00             = _mm256_sub_pd(ix0,jx0);
 749             dy00             = _mm256_sub_pd(iy0,jy0);
 750             dz00             = _mm256_sub_pd(iz0,jz0);
 751
 752             /* Calculate squared distance and things based on it */
 753             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 754
 755             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 756
 757             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 758
 759             /* Load parameters for j particles */
 760             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 761                                                                  charge+jnrC+0,charge+jnrD+0);
 762             vdwjidx0A        = 2*vdwtype[jnrA+0];
 763             vdwjidx0B        = 2*vdwtype[jnrB+0];
 764             vdwjidx0C        = 2*vdwtype[jnrC+0];
 765             vdwjidx0D        = 2*vdwtype[jnrD+0];
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 772             {
 773
 774             r00              = _mm256_mul_pd(rsq00,rinv00);
 775             r00              = _mm256_andnot_pd(dummy_mask,r00);
 776
 777             /* Compute parameters for interactions between i and j atoms */
 778             qq00             = _mm256_mul_pd(iq0,jq0);
 779             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 780                                             vdwioffsetptr0+vdwjidx0B,
 781                                             vdwioffsetptr0+vdwjidx0C,
 782                                             vdwioffsetptr0+vdwjidx0D,
 783                                             &c6_00,&c12_00);
 784
 785             /* Calculate table index by multiplying r with table scale and truncate to integer */
 786             rt               = _mm256_mul_pd(r00,vftabscale);
 787             vfitab           = _mm256_cvttpd_epi32(rt);
 788             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 789             vfitab           = _mm_slli_epi32(vfitab,3);
 790
 791             /* REACTION-FIELD ELECTROSTATICS */
 792             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 793
 794             /* CUBIC SPLINE TABLE DISPERSION */
 795             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 796             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 797             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 798             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 799             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 800             Heps             = _mm256_mul_pd(vfeps,H);
 801             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 802             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 803             fvdw6            = _mm256_mul_pd(c6_00,FF);
 804
 805             /* CUBIC SPLINE TABLE REPULSION */
 806             vfitab           = _mm_add_epi32(vfitab,ifour);
 807             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 808             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 809             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 810             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 811             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 812             Heps             = _mm256_mul_pd(vfeps,H);
 813             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 814             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 815             fvdw12           = _mm256_mul_pd(c12_00,FF);
 816             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 817
 818             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 819
 820             fscal            = _mm256_add_pd(felec,fvdw);
 821
 822             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 823
 824             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 825
 826             /* Calculate temporary vectorial force */
 827             tx               = _mm256_mul_pd(fscal,dx00);
 828             ty               = _mm256_mul_pd(fscal,dy00);
 829             tz               = _mm256_mul_pd(fscal,dz00);
 830
 831             /* Update vectorial force */
 832             fix0             = _mm256_add_pd(fix0,tx);
 833             fiy0             = _mm256_add_pd(fiy0,ty);
 834             fiz0             = _mm256_add_pd(fiz0,tz);
 835
 836             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 837             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 838             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 839             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 840             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 841
 842             }
 843
 844             /* Inner loop uses 58 flops */
 845         }
 846
 847         /* End of innermost loop */
 848
 849         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 850                                                  f+i_coord_offset,fshift+i_shift_offset);
 851
 852         /* Increment number of inner iterations */
 853         inneriter                  += j_index_end - j_index_start;
 854
 855         /* Outer loop uses 7 flops */
 856     }
 857
 858     /* Increment number of outer iterations */
 859     outeriter        += nri;
 860
 861     /* Update outer/inner flops */
 862
 863     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);
 864 }