src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  98     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 102     real             *vftab;
 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
 129     vftab            = kernel_data->table_vdw->data;
 130     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 131
 132     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 133     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 134     beta2            = _mm256_mul_pd(beta,beta);
 135     beta3            = _mm256_mul_pd(beta,beta2);
 136
 137     ewtab            = fr->ic->tabq_coul_FDV0;
 138     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 139     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = jnrC = jnrD = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145     j_coord_offsetC = 0;
 146     j_coord_offsetD = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     for(iidx=0;iidx<4*DIM;iidx++)
 152     {
 153         scratch[iidx] = 0.0;
 154     }
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 172
 173         fix0             = _mm256_setzero_pd();
 174         fiy0             = _mm256_setzero_pd();
 175         fiz0             = _mm256_setzero_pd();
 176
 177         /* Load parameters for i particles */
 178         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 179         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 180
 181         /* Reset potential sums */
 182         velecsum         = _mm256_setzero_pd();
 183         vvdwsum          = _mm256_setzero_pd();
 184
 185         /* Start inner kernel loop */
 186         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 187         {
 188
 189             /* Get j neighbor index, and coordinate index */
 190             jnrA             = jjnr[jidx];
 191             jnrB             = jjnr[jidx+1];
 192             jnrC             = jjnr[jidx+2];
 193             jnrD             = jjnr[jidx+3];
 194             j_coord_offsetA  = DIM*jnrA;
 195             j_coord_offsetB  = DIM*jnrB;
 196             j_coord_offsetC  = DIM*jnrC;
 197             j_coord_offsetD  = DIM*jnrD;
 198
 199             /* load j atom coordinates */
 200             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 201                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 202                                                  &jx0,&jy0,&jz0);
 203
 204             /* Calculate displacement vector */
 205             dx00             = _mm256_sub_pd(ix0,jx0);
 206             dy00             = _mm256_sub_pd(iy0,jy0);
 207             dz00             = _mm256_sub_pd(iz0,jz0);
 208
 209             /* Calculate squared distance and things based on it */
 210             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 211
 212             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 213
 214             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 218                                                                  charge+jnrC+0,charge+jnrD+0);
 219             vdwjidx0A        = 2*vdwtype[jnrA+0];
 220             vdwjidx0B        = 2*vdwtype[jnrB+0];
 221             vdwjidx0C        = 2*vdwtype[jnrC+0];
 222             vdwjidx0D        = 2*vdwtype[jnrD+0];
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             r00              = _mm256_mul_pd(rsq00,rinv00);
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             qq00             = _mm256_mul_pd(iq0,jq0);
 232             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 233                                             vdwioffsetptr0+vdwjidx0B,
 234                                             vdwioffsetptr0+vdwjidx0C,
 235                                             vdwioffsetptr0+vdwjidx0D,
 236                                             &c6_00,&c12_00);
 237
 238             /* Calculate table index by multiplying r with table scale and truncate to integer */
 239             rt               = _mm256_mul_pd(r00,vftabscale);
 240             vfitab           = _mm256_cvttpd_epi32(rt);
 241             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 242             vfitab           = _mm_slli_epi32(vfitab,3);
 243
 244             /* EWALD ELECTROSTATICS */
 245
 246             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 247             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 248             ewitab           = _mm256_cvttpd_epi32(ewrt);
 249             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 250             ewitab           = _mm_slli_epi32(ewitab,2);
 251             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 252             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 253             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 254             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 255             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 256             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 257             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 258             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 259             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 260
 261             /* CUBIC SPLINE TABLE DISPERSION */
 262             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 263             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 264             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 265             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 266             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 267             Heps             = _mm256_mul_pd(vfeps,H);
 268             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 269             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 270             vvdw6            = _mm256_mul_pd(c6_00,VV);
 271             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 272             fvdw6            = _mm256_mul_pd(c6_00,FF);
 273
 274             /* CUBIC SPLINE TABLE REPULSION */
 275             vfitab           = _mm_add_epi32(vfitab,ifour);
 276             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 277             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 278             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 279             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 280             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 281             Heps             = _mm256_mul_pd(vfeps,H);
 282             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 283             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 284             vvdw12           = _mm256_mul_pd(c12_00,VV);
 285             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 286             fvdw12           = _mm256_mul_pd(c12_00,FF);
 287             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 288             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _mm256_add_pd(velecsum,velec);
 292             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 293
 294             fscal            = _mm256_add_pd(felec,fvdw);
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = _mm256_mul_pd(fscal,dx00);
 298             ty               = _mm256_mul_pd(fscal,dy00);
 299             tz               = _mm256_mul_pd(fscal,dz00);
 300
 301             /* Update vectorial force */
 302             fix0             = _mm256_add_pd(fix0,tx);
 303             fiy0             = _mm256_add_pd(fiy0,ty);
 304             fiz0             = _mm256_add_pd(fiz0,tz);
 305
 306             fjptrA             = f+j_coord_offsetA;
 307             fjptrB             = f+j_coord_offsetB;
 308             fjptrC             = f+j_coord_offsetC;
 309             fjptrD             = f+j_coord_offsetD;
 310             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 311
 312             /* Inner loop uses 75 flops */
 313         }
 314
 315         if(jidx<j_index_end)
 316         {
 317
 318             /* Get j neighbor index, and coordinate index */
 319             jnrlistA         = jjnr[jidx];
 320             jnrlistB         = jjnr[jidx+1];
 321             jnrlistC         = jjnr[jidx+2];
 322             jnrlistD         = jjnr[jidx+3];
 323             /* Sign of each element will be negative for non-real atoms.
 324              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 325              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 326              */
 327             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 328
 329             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 330             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 331             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 332
 333             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 334             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 335             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 336             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 337             j_coord_offsetA  = DIM*jnrA;
 338             j_coord_offsetB  = DIM*jnrB;
 339             j_coord_offsetC  = DIM*jnrC;
 340             j_coord_offsetD  = DIM*jnrD;
 341
 342             /* load j atom coordinates */
 343             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 344                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 345                                                  &jx0,&jy0,&jz0);
 346
 347             /* Calculate displacement vector */
 348             dx00             = _mm256_sub_pd(ix0,jx0);
 349             dy00             = _mm256_sub_pd(iy0,jy0);
 350             dz00             = _mm256_sub_pd(iz0,jz0);
 351
 352             /* Calculate squared distance and things based on it */
 353             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 354
 355             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 356
 357             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 358
 359             /* Load parameters for j particles */
 360             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 361                                                                  charge+jnrC+0,charge+jnrD+0);
 362             vdwjidx0A        = 2*vdwtype[jnrA+0];
 363             vdwjidx0B        = 2*vdwtype[jnrB+0];
 364             vdwjidx0C        = 2*vdwtype[jnrC+0];
 365             vdwjidx0D        = 2*vdwtype[jnrD+0];
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             r00              = _mm256_mul_pd(rsq00,rinv00);
 372             r00              = _mm256_andnot_pd(dummy_mask,r00);
 373
 374             /* Compute parameters for interactions between i and j atoms */
 375             qq00             = _mm256_mul_pd(iq0,jq0);
 376             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 377                                             vdwioffsetptr0+vdwjidx0B,
 378                                             vdwioffsetptr0+vdwjidx0C,
 379                                             vdwioffsetptr0+vdwjidx0D,
 380                                             &c6_00,&c12_00);
 381
 382             /* Calculate table index by multiplying r with table scale and truncate to integer */
 383             rt               = _mm256_mul_pd(r00,vftabscale);
 384             vfitab           = _mm256_cvttpd_epi32(rt);
 385             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 386             vfitab           = _mm_slli_epi32(vfitab,3);
 387
 388             /* EWALD ELECTROSTATICS */
 389
 390             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 391             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 392             ewitab           = _mm256_cvttpd_epi32(ewrt);
 393             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 394             ewitab           = _mm_slli_epi32(ewitab,2);
 395             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 396             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 397             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 398             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 399             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 400             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 401             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 402             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 403             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 404
 405             /* CUBIC SPLINE TABLE DISPERSION */
 406             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 407             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 408             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 409             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 410             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 411             Heps             = _mm256_mul_pd(vfeps,H);
 412             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 413             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 414             vvdw6            = _mm256_mul_pd(c6_00,VV);
 415             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 416             fvdw6            = _mm256_mul_pd(c6_00,FF);
 417
 418             /* CUBIC SPLINE TABLE REPULSION */
 419             vfitab           = _mm_add_epi32(vfitab,ifour);
 420             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 421             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 422             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 423             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 424             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 425             Heps             = _mm256_mul_pd(vfeps,H);
 426             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 427             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 428             vvdw12           = _mm256_mul_pd(c12_00,VV);
 429             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 430             fvdw12           = _mm256_mul_pd(c12_00,FF);
 431             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 432             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velec            = _mm256_andnot_pd(dummy_mask,velec);
 436             velecsum         = _mm256_add_pd(velecsum,velec);
 437             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 438             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 439
 440             fscal            = _mm256_add_pd(felec,fvdw);
 441
 442             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = _mm256_mul_pd(fscal,dx00);
 446             ty               = _mm256_mul_pd(fscal,dy00);
 447             tz               = _mm256_mul_pd(fscal,dz00);
 448
 449             /* Update vectorial force */
 450             fix0             = _mm256_add_pd(fix0,tx);
 451             fiy0             = _mm256_add_pd(fiy0,ty);
 452             fiz0             = _mm256_add_pd(fiz0,tz);
 453
 454             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 455             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 456             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 457             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 458             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 459
 460             /* Inner loop uses 76 flops */
 461         }
 462
 463         /* End of innermost loop */
 464
 465         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 466                                                  f+i_coord_offset,fshift+i_shift_offset);
 467
 468         ggid                        = gid[iidx];
 469         /* Update potential energies */
 470         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 471         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 472
 473         /* Increment number of inner iterations */
 474         inneriter                  += j_index_end - j_index_start;
 475
 476         /* Outer loop uses 9 flops */
 477     }
 478
 479     /* Increment number of outer iterations */
 480     outeriter        += nri;
 481
 482     /* Update outer/inner flops */
 483
 484     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
 485 }
 486 /*
 487  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 488  * Electrostatics interaction: Ewald
 489  * VdW interaction:            CubicSplineTable
 490  * Geometry:                   Particle-Particle
 491  * Calculate force/pot:        Force
 492  */
 493 void
 494 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 495                     (t_nblist                    * gmx_restrict       nlist,
 496                      rvec                        * gmx_restrict          xx,
 497                      rvec                        * gmx_restrict          ff,
 498                      t_forcerec                  * gmx_restrict          fr,
 499                      t_mdatoms                   * gmx_restrict     mdatoms,
 500                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 501                      t_nrnb                      * gmx_restrict        nrnb)
 502 {
 503     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 504      * just 0 for non-waters.
 505      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 506      * jnr indices corresponding to data put in the four positions in the SIMD register.
 507      */
 508     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 509     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 510     int              jnrA,jnrB,jnrC,jnrD;
 511     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 512     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 513     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 514     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 515     real             rcutoff_scalar;
 516     real             *shiftvec,*fshift,*x,*f;
 517     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 518     real             scratch[4*DIM];
 519     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 520     real *           vdwioffsetptr0;
 521     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 522     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 523     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 524     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 525     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 526     real             *charge;
 527     int              nvdwtype;
 528     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 529     int              *vdwtype;
 530     real             *vdwparam;
 531     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 532     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 533     __m128i          vfitab;
 534     __m128i          ifour       = _mm_set1_epi32(4);
 535     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 536     real             *vftab;
 537     __m128i          ewitab;
 538     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 539     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 540     real             *ewtab;
 541     __m256d          dummy_mask,cutoff_mask;
 542     __m128           tmpmask0,tmpmask1;
 543     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 544     __m256d          one     = _mm256_set1_pd(1.0);
 545     __m256d          two     = _mm256_set1_pd(2.0);
 546     x                = xx[0];
 547     f                = ff[0];
 548
 549     nri              = nlist->nri;
 550     iinr             = nlist->iinr;
 551     jindex           = nlist->jindex;
 552     jjnr             = nlist->jjnr;
 553     shiftidx         = nlist->shift;
 554     gid              = nlist->gid;
 555     shiftvec         = fr->shift_vec[0];
 556     fshift           = fr->fshift[0];
 557     facel            = _mm256_set1_pd(fr->epsfac);
 558     charge           = mdatoms->chargeA;
 559     nvdwtype         = fr->ntype;
 560     vdwparam         = fr->nbfp;
 561     vdwtype          = mdatoms->typeA;
 562
 563     vftab            = kernel_data->table_vdw->data;
 564     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 565
 566     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 567     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 568     beta2            = _mm256_mul_pd(beta,beta);
 569     beta3            = _mm256_mul_pd(beta,beta2);
 570
 571     ewtab            = fr->ic->tabq_coul_F;
 572     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 573     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 574
 575     /* Avoid stupid compiler warnings */
 576     jnrA = jnrB = jnrC = jnrD = 0;
 577     j_coord_offsetA = 0;
 578     j_coord_offsetB = 0;
 579     j_coord_offsetC = 0;
 580     j_coord_offsetD = 0;
 581
 582     outeriter        = 0;
 583     inneriter        = 0;
 584
 585     for(iidx=0;iidx<4*DIM;iidx++)
 586     {
 587         scratch[iidx] = 0.0;
 588     }
 589
 590     /* Start outer loop over neighborlists */
 591     for(iidx=0; iidx<nri; iidx++)
 592     {
 593         /* Load shift vector for this list */
 594         i_shift_offset   = DIM*shiftidx[iidx];
 595
 596         /* Load limits for loop over neighbors */
 597         j_index_start    = jindex[iidx];
 598         j_index_end      = jindex[iidx+1];
 599
 600         /* Get outer coordinate index */
 601         inr              = iinr[iidx];
 602         i_coord_offset   = DIM*inr;
 603
 604         /* Load i particle coords and add shift vector */
 605         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 606
 607         fix0             = _mm256_setzero_pd();
 608         fiy0             = _mm256_setzero_pd();
 609         fiz0             = _mm256_setzero_pd();
 610
 611         /* Load parameters for i particles */
 612         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 613         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 614
 615         /* Start inner kernel loop */
 616         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 617         {
 618
 619             /* Get j neighbor index, and coordinate index */
 620             jnrA             = jjnr[jidx];
 621             jnrB             = jjnr[jidx+1];
 622             jnrC             = jjnr[jidx+2];
 623             jnrD             = jjnr[jidx+3];
 624             j_coord_offsetA  = DIM*jnrA;
 625             j_coord_offsetB  = DIM*jnrB;
 626             j_coord_offsetC  = DIM*jnrC;
 627             j_coord_offsetD  = DIM*jnrD;
 628
 629             /* load j atom coordinates */
 630             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 631                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 632                                                  &jx0,&jy0,&jz0);
 633
 634             /* Calculate displacement vector */
 635             dx00             = _mm256_sub_pd(ix0,jx0);
 636             dy00             = _mm256_sub_pd(iy0,jy0);
 637             dz00             = _mm256_sub_pd(iz0,jz0);
 638
 639             /* Calculate squared distance and things based on it */
 640             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 641
 642             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 643
 644             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 645
 646             /* Load parameters for j particles */
 647             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 648                                                                  charge+jnrC+0,charge+jnrD+0);
 649             vdwjidx0A        = 2*vdwtype[jnrA+0];
 650             vdwjidx0B        = 2*vdwtype[jnrB+0];
 651             vdwjidx0C        = 2*vdwtype[jnrC+0];
 652             vdwjidx0D        = 2*vdwtype[jnrD+0];
 653
 654             /**************************
 655              * CALCULATE INTERACTIONS *
 656              **************************/
 657
 658             r00              = _mm256_mul_pd(rsq00,rinv00);
 659
 660             /* Compute parameters for interactions between i and j atoms */
 661             qq00             = _mm256_mul_pd(iq0,jq0);
 662             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 663                                             vdwioffsetptr0+vdwjidx0B,
 664                                             vdwioffsetptr0+vdwjidx0C,
 665                                             vdwioffsetptr0+vdwjidx0D,
 666                                             &c6_00,&c12_00);
 667
 668             /* Calculate table index by multiplying r with table scale and truncate to integer */
 669             rt               = _mm256_mul_pd(r00,vftabscale);
 670             vfitab           = _mm256_cvttpd_epi32(rt);
 671             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 672             vfitab           = _mm_slli_epi32(vfitab,3);
 673
 674             /* EWALD ELECTROSTATICS */
 675
 676             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 677             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 678             ewitab           = _mm256_cvttpd_epi32(ewrt);
 679             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 680             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 681                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 682                                             &ewtabF,&ewtabFn);
 683             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 684             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 685
 686             /* CUBIC SPLINE TABLE DISPERSION */
 687             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 688             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 689             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 690             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 691             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 692             Heps             = _mm256_mul_pd(vfeps,H);
 693             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 694             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 695             fvdw6            = _mm256_mul_pd(c6_00,FF);
 696
 697             /* CUBIC SPLINE TABLE REPULSION */
 698             vfitab           = _mm_add_epi32(vfitab,ifour);
 699             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 700             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 701             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 702             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 703             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 704             Heps             = _mm256_mul_pd(vfeps,H);
 705             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 706             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 707             fvdw12           = _mm256_mul_pd(c12_00,FF);
 708             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 709
 710             fscal            = _mm256_add_pd(felec,fvdw);
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm256_mul_pd(fscal,dx00);
 714             ty               = _mm256_mul_pd(fscal,dy00);
 715             tz               = _mm256_mul_pd(fscal,dz00);
 716
 717             /* Update vectorial force */
 718             fix0             = _mm256_add_pd(fix0,tx);
 719             fiy0             = _mm256_add_pd(fiy0,ty);
 720             fiz0             = _mm256_add_pd(fiz0,tz);
 721
 722             fjptrA             = f+j_coord_offsetA;
 723             fjptrB             = f+j_coord_offsetB;
 724             fjptrC             = f+j_coord_offsetC;
 725             fjptrD             = f+j_coord_offsetD;
 726             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 727
 728             /* Inner loop uses 62 flops */
 729         }
 730
 731         if(jidx<j_index_end)
 732         {
 733
 734             /* Get j neighbor index, and coordinate index */
 735             jnrlistA         = jjnr[jidx];
 736             jnrlistB         = jjnr[jidx+1];
 737             jnrlistC         = jjnr[jidx+2];
 738             jnrlistD         = jjnr[jidx+3];
 739             /* Sign of each element will be negative for non-real atoms.
 740              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 741              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 742              */
 743             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 744
 745             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 746             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 747             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 748
 749             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 750             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 751             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 752             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 753             j_coord_offsetA  = DIM*jnrA;
 754             j_coord_offsetB  = DIM*jnrB;
 755             j_coord_offsetC  = DIM*jnrC;
 756             j_coord_offsetD  = DIM*jnrD;
 757
 758             /* load j atom coordinates */
 759             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 760                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 761                                                  &jx0,&jy0,&jz0);
 762
 763             /* Calculate displacement vector */
 764             dx00             = _mm256_sub_pd(ix0,jx0);
 765             dy00             = _mm256_sub_pd(iy0,jy0);
 766             dz00             = _mm256_sub_pd(iz0,jz0);
 767
 768             /* Calculate squared distance and things based on it */
 769             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 770
 771             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 772
 773             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 774
 775             /* Load parameters for j particles */
 776             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 777                                                                  charge+jnrC+0,charge+jnrD+0);
 778             vdwjidx0A        = 2*vdwtype[jnrA+0];
 779             vdwjidx0B        = 2*vdwtype[jnrB+0];
 780             vdwjidx0C        = 2*vdwtype[jnrC+0];
 781             vdwjidx0D        = 2*vdwtype[jnrD+0];
 782
 783             /**************************
 784              * CALCULATE INTERACTIONS *
 785              **************************/
 786
 787             r00              = _mm256_mul_pd(rsq00,rinv00);
 788             r00              = _mm256_andnot_pd(dummy_mask,r00);
 789
 790             /* Compute parameters for interactions between i and j atoms */
 791             qq00             = _mm256_mul_pd(iq0,jq0);
 792             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 793                                             vdwioffsetptr0+vdwjidx0B,
 794                                             vdwioffsetptr0+vdwjidx0C,
 795                                             vdwioffsetptr0+vdwjidx0D,
 796                                             &c6_00,&c12_00);
 797
 798             /* Calculate table index by multiplying r with table scale and truncate to integer */
 799             rt               = _mm256_mul_pd(r00,vftabscale);
 800             vfitab           = _mm256_cvttpd_epi32(rt);
 801             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 802             vfitab           = _mm_slli_epi32(vfitab,3);
 803
 804             /* EWALD ELECTROSTATICS */
 805
 806             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 807             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 808             ewitab           = _mm256_cvttpd_epi32(ewrt);
 809             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 810             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 811                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 812                                             &ewtabF,&ewtabFn);
 813             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 814             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 815
 816             /* CUBIC SPLINE TABLE DISPERSION */
 817             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 818             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 819             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 820             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 821             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 822             Heps             = _mm256_mul_pd(vfeps,H);
 823             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 824             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 825             fvdw6            = _mm256_mul_pd(c6_00,FF);
 826
 827             /* CUBIC SPLINE TABLE REPULSION */
 828             vfitab           = _mm_add_epi32(vfitab,ifour);
 829             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 830             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 831             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 832             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 833             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 834             Heps             = _mm256_mul_pd(vfeps,H);
 835             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 836             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 837             fvdw12           = _mm256_mul_pd(c12_00,FF);
 838             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 839
 840             fscal            = _mm256_add_pd(felec,fvdw);
 841
 842             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 843
 844             /* Calculate temporary vectorial force */
 845             tx               = _mm256_mul_pd(fscal,dx00);
 846             ty               = _mm256_mul_pd(fscal,dy00);
 847             tz               = _mm256_mul_pd(fscal,dz00);
 848
 849             /* Update vectorial force */
 850             fix0             = _mm256_add_pd(fix0,tx);
 851             fiy0             = _mm256_add_pd(fiy0,ty);
 852             fiz0             = _mm256_add_pd(fiz0,tz);
 853
 854             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 855             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 856             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 857             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 858             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 859
 860             /* Inner loop uses 63 flops */
 861         }
 862
 863         /* End of innermost loop */
 864
 865         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 866                                                  f+i_coord_offset,fshift+i_shift_offset);
 867
 868         /* Increment number of inner iterations */
 869         inneriter                  += j_index_end - j_index_start;
 870
 871         /* Outer loop uses 7 flops */
 872     }
 873
 874     /* Increment number of outer iterations */
 875     outeriter        += nri;
 876
 877     /* Update outer/inner flops */
 878
 879     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);
 880 }