src/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  73     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     int              nvdwtype;
  78     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  82     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  83     __m128i          vfitab;
  84     __m128i          ifour       = _mm_set1_epi32(4);
  85     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  86     real             *vftab;
  87     __m128i          ewitab;
  88     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  89     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  90     real             *ewtab;
  91     __m256d          dummy_mask,cutoff_mask;
  92     __m128           tmpmask0,tmpmask1;
  93     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  94     __m256d          one     = _mm256_set1_pd(1.0);
  95     __m256d          two     = _mm256_set1_pd(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm256_set1_pd(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_vdw->data;
 114     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 115
 116     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 117     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 118     beta2            = _mm256_mul_pd(beta,beta);
 119     beta3            = _mm256_mul_pd(beta,beta2);
 120
 121     ewtab            = fr->ic->tabq_coul_FDV0;
 122     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 123     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = jnrC = jnrD = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129     j_coord_offsetC = 0;
 130     j_coord_offsetD = 0;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     for(iidx=0;iidx<4*DIM;iidx++)
 136     {
 137         scratch[iidx] = 0.0;
 138     }
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 156
 157         fix0             = _mm256_setzero_pd();
 158         fiy0             = _mm256_setzero_pd();
 159         fiz0             = _mm256_setzero_pd();
 160
 161         /* Load parameters for i particles */
 162         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 163         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm256_setzero_pd();
 167         vvdwsum          = _mm256_setzero_pd();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             jnrC             = jjnr[jidx+2];
 177             jnrD             = jjnr[jidx+3];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180             j_coord_offsetC  = DIM*jnrC;
 181             j_coord_offsetD  = DIM*jnrD;
 182
 183             /* load j atom coordinates */
 184             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 186                                                  &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm256_sub_pd(ix0,jx0);
 190             dy00             = _mm256_sub_pd(iy0,jy0);
 191             dz00             = _mm256_sub_pd(iz0,jz0);
 192
 193             /* Calculate squared distance and things based on it */
 194             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 195
 196             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 197
 198             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 199
 200             /* Load parameters for j particles */
 201             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 202                                                                  charge+jnrC+0,charge+jnrD+0);
 203             vdwjidx0A        = 2*vdwtype[jnrA+0];
 204             vdwjidx0B        = 2*vdwtype[jnrB+0];
 205             vdwjidx0C        = 2*vdwtype[jnrC+0];
 206             vdwjidx0D        = 2*vdwtype[jnrD+0];
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             r00              = _mm256_mul_pd(rsq00,rinv00);
 213
 214             /* Compute parameters for interactions between i and j atoms */
 215             qq00             = _mm256_mul_pd(iq0,jq0);
 216             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 217                                             vdwioffsetptr0+vdwjidx0B,
 218                                             vdwioffsetptr0+vdwjidx0C,
 219                                             vdwioffsetptr0+vdwjidx0D,
 220                                             &c6_00,&c12_00);
 221
 222             /* Calculate table index by multiplying r with table scale and truncate to integer */
 223             rt               = _mm256_mul_pd(r00,vftabscale);
 224             vfitab           = _mm256_cvttpd_epi32(rt);
 225             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 226             vfitab           = _mm_slli_epi32(vfitab,3);
 227
 228             /* EWALD ELECTROSTATICS */
 229
 230             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 231             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 232             ewitab           = _mm256_cvttpd_epi32(ewrt);
 233             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 234             ewitab           = _mm_slli_epi32(ewitab,2);
 235             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 236             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 237             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 238             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 239             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 240             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 241             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 242             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 243             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 244
 245             /* CUBIC SPLINE TABLE DISPERSION */
 246             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 247             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 248             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 249             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 250             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 251             Heps             = _mm256_mul_pd(vfeps,H);
 252             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 253             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 254             vvdw6            = _mm256_mul_pd(c6_00,VV);
 255             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 256             fvdw6            = _mm256_mul_pd(c6_00,FF);
 257
 258             /* CUBIC SPLINE TABLE REPULSION */
 259             vfitab           = _mm_add_epi32(vfitab,ifour);
 260             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 261             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 262             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 263             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 264             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 265             Heps             = _mm256_mul_pd(vfeps,H);
 266             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 267             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 268             vvdw12           = _mm256_mul_pd(c12_00,VV);
 269             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 270             fvdw12           = _mm256_mul_pd(c12_00,FF);
 271             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 272             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 273
 274             /* Update potential sum for this i atom from the interaction with this j atom. */
 275             velecsum         = _mm256_add_pd(velecsum,velec);
 276             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 277
 278             fscal            = _mm256_add_pd(felec,fvdw);
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = _mm256_mul_pd(fscal,dx00);
 282             ty               = _mm256_mul_pd(fscal,dy00);
 283             tz               = _mm256_mul_pd(fscal,dz00);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm256_add_pd(fix0,tx);
 287             fiy0             = _mm256_add_pd(fiy0,ty);
 288             fiz0             = _mm256_add_pd(fiz0,tz);
 289
 290             fjptrA             = f+j_coord_offsetA;
 291             fjptrB             = f+j_coord_offsetB;
 292             fjptrC             = f+j_coord_offsetC;
 293             fjptrD             = f+j_coord_offsetD;
 294             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 295
 296             /* Inner loop uses 75 flops */
 297         }
 298
 299         if(jidx<j_index_end)
 300         {
 301
 302             /* Get j neighbor index, and coordinate index */
 303             jnrlistA         = jjnr[jidx];
 304             jnrlistB         = jjnr[jidx+1];
 305             jnrlistC         = jjnr[jidx+2];
 306             jnrlistD         = jjnr[jidx+3];
 307             /* Sign of each element will be negative for non-real atoms.
 308              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 309              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 310              */
 311             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 312
 313             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 314             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 315             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 316
 317             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 318             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 319             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 320             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 321             j_coord_offsetA  = DIM*jnrA;
 322             j_coord_offsetB  = DIM*jnrB;
 323             j_coord_offsetC  = DIM*jnrC;
 324             j_coord_offsetD  = DIM*jnrD;
 325
 326             /* load j atom coordinates */
 327             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 328                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 329                                                  &jx0,&jy0,&jz0);
 330
 331             /* Calculate displacement vector */
 332             dx00             = _mm256_sub_pd(ix0,jx0);
 333             dy00             = _mm256_sub_pd(iy0,jy0);
 334             dz00             = _mm256_sub_pd(iz0,jz0);
 335
 336             /* Calculate squared distance and things based on it */
 337             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 338
 339             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 340
 341             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 342
 343             /* Load parameters for j particles */
 344             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 345                                                                  charge+jnrC+0,charge+jnrD+0);
 346             vdwjidx0A        = 2*vdwtype[jnrA+0];
 347             vdwjidx0B        = 2*vdwtype[jnrB+0];
 348             vdwjidx0C        = 2*vdwtype[jnrC+0];
 349             vdwjidx0D        = 2*vdwtype[jnrD+0];
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r00              = _mm256_mul_pd(rsq00,rinv00);
 356             r00              = _mm256_andnot_pd(dummy_mask,r00);
 357
 358             /* Compute parameters for interactions between i and j atoms */
 359             qq00             = _mm256_mul_pd(iq0,jq0);
 360             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 361                                             vdwioffsetptr0+vdwjidx0B,
 362                                             vdwioffsetptr0+vdwjidx0C,
 363                                             vdwioffsetptr0+vdwjidx0D,
 364                                             &c6_00,&c12_00);
 365
 366             /* Calculate table index by multiplying r with table scale and truncate to integer */
 367             rt               = _mm256_mul_pd(r00,vftabscale);
 368             vfitab           = _mm256_cvttpd_epi32(rt);
 369             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 370             vfitab           = _mm_slli_epi32(vfitab,3);
 371
 372             /* EWALD ELECTROSTATICS */
 373
 374             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 375             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 376             ewitab           = _mm256_cvttpd_epi32(ewrt);
 377             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 378             ewitab           = _mm_slli_epi32(ewitab,2);
 379             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 380             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 381             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 382             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 383             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 384             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 385             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 386             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 387             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 388
 389             /* CUBIC SPLINE TABLE DISPERSION */
 390             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 391             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 392             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 393             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 394             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 395             Heps             = _mm256_mul_pd(vfeps,H);
 396             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 397             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 398             vvdw6            = _mm256_mul_pd(c6_00,VV);
 399             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 400             fvdw6            = _mm256_mul_pd(c6_00,FF);
 401
 402             /* CUBIC SPLINE TABLE REPULSION */
 403             vfitab           = _mm_add_epi32(vfitab,ifour);
 404             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 405             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 406             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 407             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 408             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 409             Heps             = _mm256_mul_pd(vfeps,H);
 410             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 411             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 412             vvdw12           = _mm256_mul_pd(c12_00,VV);
 413             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 414             fvdw12           = _mm256_mul_pd(c12_00,FF);
 415             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 416             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 417
 418             /* Update potential sum for this i atom from the interaction with this j atom. */
 419             velec            = _mm256_andnot_pd(dummy_mask,velec);
 420             velecsum         = _mm256_add_pd(velecsum,velec);
 421             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 422             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 423
 424             fscal            = _mm256_add_pd(felec,fvdw);
 425
 426             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm256_mul_pd(fscal,dx00);
 430             ty               = _mm256_mul_pd(fscal,dy00);
 431             tz               = _mm256_mul_pd(fscal,dz00);
 432
 433             /* Update vectorial force */
 434             fix0             = _mm256_add_pd(fix0,tx);
 435             fiy0             = _mm256_add_pd(fiy0,ty);
 436             fiz0             = _mm256_add_pd(fiz0,tz);
 437
 438             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 439             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 440             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 441             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 442             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 443
 444             /* Inner loop uses 76 flops */
 445         }
 446
 447         /* End of innermost loop */
 448
 449         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 450                                                  f+i_coord_offset,fshift+i_shift_offset);
 451
 452         ggid                        = gid[iidx];
 453         /* Update potential energies */
 454         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 455         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 456
 457         /* Increment number of inner iterations */
 458         inneriter                  += j_index_end - j_index_start;
 459
 460         /* Outer loop uses 9 flops */
 461     }
 462
 463     /* Increment number of outer iterations */
 464     outeriter        += nri;
 465
 466     /* Update outer/inner flops */
 467
 468     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
 469 }
 470 /*
 471  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 472  * Electrostatics interaction: Ewald
 473  * VdW interaction:            CubicSplineTable
 474  * Geometry:                   Particle-Particle
 475  * Calculate force/pot:        Force
 476  */
 477 void
 478 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 479                     (t_nblist * gmx_restrict                nlist,
 480                      rvec * gmx_restrict                    xx,
 481                      rvec * gmx_restrict                    ff,
 482                      t_forcerec * gmx_restrict              fr,
 483                      t_mdatoms * gmx_restrict               mdatoms,
 484                      nb_kernel_data_t * gmx_restrict        kernel_data,
 485                      t_nrnb * gmx_restrict                  nrnb)
 486 {
 487     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 488      * just 0 for non-waters.
 489      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 490      * jnr indices corresponding to data put in the four positions in the SIMD register.
 491      */
 492     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 493     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 494     int              jnrA,jnrB,jnrC,jnrD;
 495     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 496     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 497     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 498     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 499     real             rcutoff_scalar;
 500     real             *shiftvec,*fshift,*x,*f;
 501     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 502     real             scratch[4*DIM];
 503     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 504     real *           vdwioffsetptr0;
 505     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 506     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 507     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 508     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 509     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 510     real             *charge;
 511     int              nvdwtype;
 512     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 513     int              *vdwtype;
 514     real             *vdwparam;
 515     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 516     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 517     __m128i          vfitab;
 518     __m128i          ifour       = _mm_set1_epi32(4);
 519     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 520     real             *vftab;
 521     __m128i          ewitab;
 522     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 523     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 524     real             *ewtab;
 525     __m256d          dummy_mask,cutoff_mask;
 526     __m128           tmpmask0,tmpmask1;
 527     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 528     __m256d          one     = _mm256_set1_pd(1.0);
 529     __m256d          two     = _mm256_set1_pd(2.0);
 530     x                = xx[0];
 531     f                = ff[0];
 532
 533     nri              = nlist->nri;
 534     iinr             = nlist->iinr;
 535     jindex           = nlist->jindex;
 536     jjnr             = nlist->jjnr;
 537     shiftidx         = nlist->shift;
 538     gid              = nlist->gid;
 539     shiftvec         = fr->shift_vec[0];
 540     fshift           = fr->fshift[0];
 541     facel            = _mm256_set1_pd(fr->epsfac);
 542     charge           = mdatoms->chargeA;
 543     nvdwtype         = fr->ntype;
 544     vdwparam         = fr->nbfp;
 545     vdwtype          = mdatoms->typeA;
 546
 547     vftab            = kernel_data->table_vdw->data;
 548     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 549
 550     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 551     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 552     beta2            = _mm256_mul_pd(beta,beta);
 553     beta3            = _mm256_mul_pd(beta,beta2);
 554
 555     ewtab            = fr->ic->tabq_coul_F;
 556     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 557     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 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             r00              = _mm256_mul_pd(rsq00,rinv00);
 643
 644             /* Compute parameters for interactions between i and j atoms */
 645             qq00             = _mm256_mul_pd(iq0,jq0);
 646             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 647                                             vdwioffsetptr0+vdwjidx0B,
 648                                             vdwioffsetptr0+vdwjidx0C,
 649                                             vdwioffsetptr0+vdwjidx0D,
 650                                             &c6_00,&c12_00);
 651
 652             /* Calculate table index by multiplying r with table scale and truncate to integer */
 653             rt               = _mm256_mul_pd(r00,vftabscale);
 654             vfitab           = _mm256_cvttpd_epi32(rt);
 655             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 656             vfitab           = _mm_slli_epi32(vfitab,3);
 657
 658             /* EWALD ELECTROSTATICS */
 659
 660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 661             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 662             ewitab           = _mm256_cvttpd_epi32(ewrt);
 663             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 664             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 665                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 666                                             &ewtabF,&ewtabFn);
 667             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 668             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 669
 670             /* CUBIC SPLINE TABLE DISPERSION */
 671             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 672             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 673             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 674             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 675             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 676             Heps             = _mm256_mul_pd(vfeps,H);
 677             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 678             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 679             fvdw6            = _mm256_mul_pd(c6_00,FF);
 680
 681             /* CUBIC SPLINE TABLE REPULSION */
 682             vfitab           = _mm_add_epi32(vfitab,ifour);
 683             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 684             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 685             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 686             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 687             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 688             Heps             = _mm256_mul_pd(vfeps,H);
 689             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 690             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 691             fvdw12           = _mm256_mul_pd(c12_00,FF);
 692             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 693
 694             fscal            = _mm256_add_pd(felec,fvdw);
 695
 696             /* Calculate temporary vectorial force */
 697             tx               = _mm256_mul_pd(fscal,dx00);
 698             ty               = _mm256_mul_pd(fscal,dy00);
 699             tz               = _mm256_mul_pd(fscal,dz00);
 700
 701             /* Update vectorial force */
 702             fix0             = _mm256_add_pd(fix0,tx);
 703             fiy0             = _mm256_add_pd(fiy0,ty);
 704             fiz0             = _mm256_add_pd(fiz0,tz);
 705
 706             fjptrA             = f+j_coord_offsetA;
 707             fjptrB             = f+j_coord_offsetB;
 708             fjptrC             = f+j_coord_offsetC;
 709             fjptrD             = f+j_coord_offsetD;
 710             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 711
 712             /* Inner loop uses 62 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_pd(_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             r00              = _mm256_mul_pd(rsq00,rinv00);
 772             r00              = _mm256_andnot_pd(dummy_mask,r00);
 773
 774             /* Compute parameters for interactions between i and j atoms */
 775             qq00             = _mm256_mul_pd(iq0,jq0);
 776             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 777                                             vdwioffsetptr0+vdwjidx0B,
 778                                             vdwioffsetptr0+vdwjidx0C,
 779                                             vdwioffsetptr0+vdwjidx0D,
 780                                             &c6_00,&c12_00);
 781
 782             /* Calculate table index by multiplying r with table scale and truncate to integer */
 783             rt               = _mm256_mul_pd(r00,vftabscale);
 784             vfitab           = _mm256_cvttpd_epi32(rt);
 785             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 786             vfitab           = _mm_slli_epi32(vfitab,3);
 787
 788             /* EWALD ELECTROSTATICS */
 789
 790             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 791             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 792             ewitab           = _mm256_cvttpd_epi32(ewrt);
 793             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 794             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 795                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 796                                             &ewtabF,&ewtabFn);
 797             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 798             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 799
 800             /* CUBIC SPLINE TABLE DISPERSION */
 801             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 802             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 803             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 804             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 805             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 806             Heps             = _mm256_mul_pd(vfeps,H);
 807             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 808             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 809             fvdw6            = _mm256_mul_pd(c6_00,FF);
 810
 811             /* CUBIC SPLINE TABLE REPULSION */
 812             vfitab           = _mm_add_epi32(vfitab,ifour);
 813             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 814             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 815             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 816             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 817             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 818             Heps             = _mm256_mul_pd(vfeps,H);
 819             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 820             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 821             fvdw12           = _mm256_mul_pd(c12_00,FF);
 822             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 823
 824             fscal            = _mm256_add_pd(felec,fvdw);
 825
 826             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm256_mul_pd(fscal,dx00);
 830             ty               = _mm256_mul_pd(fscal,dy00);
 831             tz               = _mm256_mul_pd(fscal,dz00);
 832
 833             /* Update vectorial force */
 834             fix0             = _mm256_add_pd(fix0,tx);
 835             fiy0             = _mm256_add_pd(fiy0,ty);
 836             fiz0             = _mm256_add_pd(fiz0,tz);
 837
 838             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 839             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 840             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 841             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 842             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 843
 844             /* Inner loop uses 63 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*63);
 864 }