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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  87     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  90     real             *charge;
  91     int              nvdwtype;
  92     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  96     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  97     __m128i          vfitab;
  98     __m128i          ifour       = _mm_set1_epi32(4);
  99     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 100     real             *vftab;
 101     __m128i          ewitab;
 102     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 103     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 104     real             *ewtab;
 105     __m256d          dummy_mask,cutoff_mask;
 106     __m128           tmpmask0,tmpmask1;
 107     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 108     __m256d          one     = _mm256_set1_pd(1.0);
 109     __m256d          two     = _mm256_set1_pd(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm256_set1_pd(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     vftab            = kernel_data->table_vdw->data;
 128     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 129
 130     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 131     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 132     beta2            = _mm256_mul_pd(beta,beta);
 133     beta3            = _mm256_mul_pd(beta,beta2);
 134
 135     ewtab            = fr->ic->tabq_coul_FDV0;
 136     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 137     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = jnrC = jnrD = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143     j_coord_offsetC = 0;
 144     j_coord_offsetD = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     for(iidx=0;iidx<4*DIM;iidx++)
 150     {
 151         scratch[iidx] = 0.0;
 152     }
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 170
 171         fix0             = _mm256_setzero_pd();
 172         fiy0             = _mm256_setzero_pd();
 173         fiz0             = _mm256_setzero_pd();
 174
 175         /* Load parameters for i particles */
 176         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 177         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 178
 179         /* Reset potential sums */
 180         velecsum         = _mm256_setzero_pd();
 181         vvdwsum          = _mm256_setzero_pd();
 182
 183         /* Start inner kernel loop */
 184         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 185         {
 186
 187             /* Get j neighbor index, and coordinate index */
 188             jnrA             = jjnr[jidx];
 189             jnrB             = jjnr[jidx+1];
 190             jnrC             = jjnr[jidx+2];
 191             jnrD             = jjnr[jidx+3];
 192             j_coord_offsetA  = DIM*jnrA;
 193             j_coord_offsetB  = DIM*jnrB;
 194             j_coord_offsetC  = DIM*jnrC;
 195             j_coord_offsetD  = DIM*jnrD;
 196
 197             /* load j atom coordinates */
 198             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 199                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 200                                                  &jx0,&jy0,&jz0);
 201
 202             /* Calculate displacement vector */
 203             dx00             = _mm256_sub_pd(ix0,jx0);
 204             dy00             = _mm256_sub_pd(iy0,jy0);
 205             dz00             = _mm256_sub_pd(iz0,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 209
 210             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 211
 212             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 213
 214             /* Load parameters for j particles */
 215             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 216                                                                  charge+jnrC+0,charge+jnrD+0);
 217             vdwjidx0A        = 2*vdwtype[jnrA+0];
 218             vdwjidx0B        = 2*vdwtype[jnrB+0];
 219             vdwjidx0C        = 2*vdwtype[jnrC+0];
 220             vdwjidx0D        = 2*vdwtype[jnrD+0];
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             r00              = _mm256_mul_pd(rsq00,rinv00);
 227
 228             /* Compute parameters for interactions between i and j atoms */
 229             qq00             = _mm256_mul_pd(iq0,jq0);
 230             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 231                                             vdwioffsetptr0+vdwjidx0B,
 232                                             vdwioffsetptr0+vdwjidx0C,
 233                                             vdwioffsetptr0+vdwjidx0D,
 234                                             &c6_00,&c12_00);
 235
 236             /* Calculate table index by multiplying r with table scale and truncate to integer */
 237             rt               = _mm256_mul_pd(r00,vftabscale);
 238             vfitab           = _mm256_cvttpd_epi32(rt);
 239             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 240             vfitab           = _mm_slli_epi32(vfitab,3);
 241
 242             /* EWALD ELECTROSTATICS */
 243
 244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 245             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 246             ewitab           = _mm256_cvttpd_epi32(ewrt);
 247             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 248             ewitab           = _mm_slli_epi32(ewitab,2);
 249             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 250             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 251             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 252             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 253             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 254             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 255             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 256             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 257             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 258
 259             /* CUBIC SPLINE TABLE DISPERSION */
 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             vvdw6            = _mm256_mul_pd(c6_00,VV);
 269             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 270             fvdw6            = _mm256_mul_pd(c6_00,FF);
 271
 272             /* CUBIC SPLINE TABLE REPULSION */
 273             vfitab           = _mm_add_epi32(vfitab,ifour);
 274             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 275             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 276             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 277             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 278             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 279             Heps             = _mm256_mul_pd(vfeps,H);
 280             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 281             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 282             vvdw12           = _mm256_mul_pd(c12_00,VV);
 283             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 284             fvdw12           = _mm256_mul_pd(c12_00,FF);
 285             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 286             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             velecsum         = _mm256_add_pd(velecsum,velec);
 290             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 291
 292             fscal            = _mm256_add_pd(felec,fvdw);
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = _mm256_mul_pd(fscal,dx00);
 296             ty               = _mm256_mul_pd(fscal,dy00);
 297             tz               = _mm256_mul_pd(fscal,dz00);
 298
 299             /* Update vectorial force */
 300             fix0             = _mm256_add_pd(fix0,tx);
 301             fiy0             = _mm256_add_pd(fiy0,ty);
 302             fiz0             = _mm256_add_pd(fiz0,tz);
 303
 304             fjptrA             = f+j_coord_offsetA;
 305             fjptrB             = f+j_coord_offsetB;
 306             fjptrC             = f+j_coord_offsetC;
 307             fjptrD             = f+j_coord_offsetD;
 308             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 309
 310             /* Inner loop uses 75 flops */
 311         }
 312
 313         if(jidx<j_index_end)
 314         {
 315
 316             /* Get j neighbor index, and coordinate index */
 317             jnrlistA         = jjnr[jidx];
 318             jnrlistB         = jjnr[jidx+1];
 319             jnrlistC         = jjnr[jidx+2];
 320             jnrlistD         = jjnr[jidx+3];
 321             /* Sign of each element will be negative for non-real atoms.
 322              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 323              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 324              */
 325             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 326
 327             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 328             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 329             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 330
 331             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 332             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 333             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 334             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 335             j_coord_offsetA  = DIM*jnrA;
 336             j_coord_offsetB  = DIM*jnrB;
 337             j_coord_offsetC  = DIM*jnrC;
 338             j_coord_offsetD  = DIM*jnrD;
 339
 340             /* load j atom coordinates */
 341             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 342                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 343                                                  &jx0,&jy0,&jz0);
 344
 345             /* Calculate displacement vector */
 346             dx00             = _mm256_sub_pd(ix0,jx0);
 347             dy00             = _mm256_sub_pd(iy0,jy0);
 348             dz00             = _mm256_sub_pd(iz0,jz0);
 349
 350             /* Calculate squared distance and things based on it */
 351             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 352
 353             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 354
 355             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 356
 357             /* Load parameters for j particles */
 358             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 359                                                                  charge+jnrC+0,charge+jnrD+0);
 360             vdwjidx0A        = 2*vdwtype[jnrA+0];
 361             vdwjidx0B        = 2*vdwtype[jnrB+0];
 362             vdwjidx0C        = 2*vdwtype[jnrC+0];
 363             vdwjidx0D        = 2*vdwtype[jnrD+0];
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             r00              = _mm256_mul_pd(rsq00,rinv00);
 370             r00              = _mm256_andnot_pd(dummy_mask,r00);
 371
 372             /* Compute parameters for interactions between i and j atoms */
 373             qq00             = _mm256_mul_pd(iq0,jq0);
 374             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 375                                             vdwioffsetptr0+vdwjidx0B,
 376                                             vdwioffsetptr0+vdwjidx0C,
 377                                             vdwioffsetptr0+vdwjidx0D,
 378                                             &c6_00,&c12_00);
 379
 380             /* Calculate table index by multiplying r with table scale and truncate to integer */
 381             rt               = _mm256_mul_pd(r00,vftabscale);
 382             vfitab           = _mm256_cvttpd_epi32(rt);
 383             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 384             vfitab           = _mm_slli_epi32(vfitab,3);
 385
 386             /* EWALD ELECTROSTATICS */
 387
 388             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 389             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 390             ewitab           = _mm256_cvttpd_epi32(ewrt);
 391             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 392             ewitab           = _mm_slli_epi32(ewitab,2);
 393             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 394             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 395             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 396             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 397             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 398             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 399             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 400             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 401             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 402
 403             /* CUBIC SPLINE TABLE DISPERSION */
 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             vvdw6            = _mm256_mul_pd(c6_00,VV);
 413             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 414             fvdw6            = _mm256_mul_pd(c6_00,FF);
 415
 416             /* CUBIC SPLINE TABLE REPULSION */
 417             vfitab           = _mm_add_epi32(vfitab,ifour);
 418             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 419             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 420             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 421             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 422             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 423             Heps             = _mm256_mul_pd(vfeps,H);
 424             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 425             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 426             vvdw12           = _mm256_mul_pd(c12_00,VV);
 427             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 428             fvdw12           = _mm256_mul_pd(c12_00,FF);
 429             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 430             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _mm256_andnot_pd(dummy_mask,velec);
 434             velecsum         = _mm256_add_pd(velecsum,velec);
 435             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 436             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 437
 438             fscal            = _mm256_add_pd(felec,fvdw);
 439
 440             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm256_mul_pd(fscal,dx00);
 444             ty               = _mm256_mul_pd(fscal,dy00);
 445             tz               = _mm256_mul_pd(fscal,dz00);
 446
 447             /* Update vectorial force */
 448             fix0             = _mm256_add_pd(fix0,tx);
 449             fiy0             = _mm256_add_pd(fiy0,ty);
 450             fiz0             = _mm256_add_pd(fiz0,tz);
 451
 452             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 453             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 454             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 455             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 456             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 457
 458             /* Inner loop uses 76 flops */
 459         }
 460
 461         /* End of innermost loop */
 462
 463         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 464                                                  f+i_coord_offset,fshift+i_shift_offset);
 465
 466         ggid                        = gid[iidx];
 467         /* Update potential energies */
 468         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 469         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 470
 471         /* Increment number of inner iterations */
 472         inneriter                  += j_index_end - j_index_start;
 473
 474         /* Outer loop uses 9 flops */
 475     }
 476
 477     /* Increment number of outer iterations */
 478     outeriter        += nri;
 479
 480     /* Update outer/inner flops */
 481
 482     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
 483 }
 484 /*
 485  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 486  * Electrostatics interaction: Ewald
 487  * VdW interaction:            CubicSplineTable
 488  * Geometry:                   Particle-Particle
 489  * Calculate force/pot:        Force
 490  */
 491 void
 492 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
 493                     (t_nblist                    * gmx_restrict       nlist,
 494                      rvec                        * gmx_restrict          xx,
 495                      rvec                        * gmx_restrict          ff,
 496                      t_forcerec                  * gmx_restrict          fr,
 497                      t_mdatoms                   * gmx_restrict     mdatoms,
 498                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 499                      t_nrnb                      * gmx_restrict        nrnb)
 500 {
 501     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 502      * just 0 for non-waters.
 503      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 504      * jnr indices corresponding to data put in the four positions in the SIMD register.
 505      */
 506     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 507     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 508     int              jnrA,jnrB,jnrC,jnrD;
 509     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 510     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 511     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 512     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 513     real             rcutoff_scalar;
 514     real             *shiftvec,*fshift,*x,*f;
 515     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 516     real             scratch[4*DIM];
 517     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 518     real *           vdwioffsetptr0;
 519     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 520     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 521     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 522     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 523     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 524     real             *charge;
 525     int              nvdwtype;
 526     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 527     int              *vdwtype;
 528     real             *vdwparam;
 529     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 530     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 531     __m128i          vfitab;
 532     __m128i          ifour       = _mm_set1_epi32(4);
 533     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 534     real             *vftab;
 535     __m128i          ewitab;
 536     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 537     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 538     real             *ewtab;
 539     __m256d          dummy_mask,cutoff_mask;
 540     __m128           tmpmask0,tmpmask1;
 541     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 542     __m256d          one     = _mm256_set1_pd(1.0);
 543     __m256d          two     = _mm256_set1_pd(2.0);
 544     x                = xx[0];
 545     f                = ff[0];
 546
 547     nri              = nlist->nri;
 548     iinr             = nlist->iinr;
 549     jindex           = nlist->jindex;
 550     jjnr             = nlist->jjnr;
 551     shiftidx         = nlist->shift;
 552     gid              = nlist->gid;
 553     shiftvec         = fr->shift_vec[0];
 554     fshift           = fr->fshift[0];
 555     facel            = _mm256_set1_pd(fr->epsfac);
 556     charge           = mdatoms->chargeA;
 557     nvdwtype         = fr->ntype;
 558     vdwparam         = fr->nbfp;
 559     vdwtype          = mdatoms->typeA;
 560
 561     vftab            = kernel_data->table_vdw->data;
 562     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 563
 564     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 565     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 566     beta2            = _mm256_mul_pd(beta,beta);
 567     beta3            = _mm256_mul_pd(beta,beta2);
 568
 569     ewtab            = fr->ic->tabq_coul_F;
 570     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 571     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 572
 573     /* Avoid stupid compiler warnings */
 574     jnrA = jnrB = jnrC = jnrD = 0;
 575     j_coord_offsetA = 0;
 576     j_coord_offsetB = 0;
 577     j_coord_offsetC = 0;
 578     j_coord_offsetD = 0;
 579
 580     outeriter        = 0;
 581     inneriter        = 0;
 582
 583     for(iidx=0;iidx<4*DIM;iidx++)
 584     {
 585         scratch[iidx] = 0.0;
 586     }
 587
 588     /* Start outer loop over neighborlists */
 589     for(iidx=0; iidx<nri; iidx++)
 590     {
 591         /* Load shift vector for this list */
 592         i_shift_offset   = DIM*shiftidx[iidx];
 593
 594         /* Load limits for loop over neighbors */
 595         j_index_start    = jindex[iidx];
 596         j_index_end      = jindex[iidx+1];
 597
 598         /* Get outer coordinate index */
 599         inr              = iinr[iidx];
 600         i_coord_offset   = DIM*inr;
 601
 602         /* Load i particle coords and add shift vector */
 603         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 604
 605         fix0             = _mm256_setzero_pd();
 606         fiy0             = _mm256_setzero_pd();
 607         fiz0             = _mm256_setzero_pd();
 608
 609         /* Load parameters for i particles */
 610         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 611         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 612
 613         /* Start inner kernel loop */
 614         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 615         {
 616
 617             /* Get j neighbor index, and coordinate index */
 618             jnrA             = jjnr[jidx];
 619             jnrB             = jjnr[jidx+1];
 620             jnrC             = jjnr[jidx+2];
 621             jnrD             = jjnr[jidx+3];
 622             j_coord_offsetA  = DIM*jnrA;
 623             j_coord_offsetB  = DIM*jnrB;
 624             j_coord_offsetC  = DIM*jnrC;
 625             j_coord_offsetD  = DIM*jnrD;
 626
 627             /* load j atom coordinates */
 628             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 629                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 630                                                  &jx0,&jy0,&jz0);
 631
 632             /* Calculate displacement vector */
 633             dx00             = _mm256_sub_pd(ix0,jx0);
 634             dy00             = _mm256_sub_pd(iy0,jy0);
 635             dz00             = _mm256_sub_pd(iz0,jz0);
 636
 637             /* Calculate squared distance and things based on it */
 638             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 639
 640             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 641
 642             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 643
 644             /* Load parameters for j particles */
 645             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 646                                                                  charge+jnrC+0,charge+jnrD+0);
 647             vdwjidx0A        = 2*vdwtype[jnrA+0];
 648             vdwjidx0B        = 2*vdwtype[jnrB+0];
 649             vdwjidx0C        = 2*vdwtype[jnrC+0];
 650             vdwjidx0D        = 2*vdwtype[jnrD+0];
 651
 652             /**************************
 653              * CALCULATE INTERACTIONS *
 654              **************************/
 655
 656             r00              = _mm256_mul_pd(rsq00,rinv00);
 657
 658             /* Compute parameters for interactions between i and j atoms */
 659             qq00             = _mm256_mul_pd(iq0,jq0);
 660             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 661                                             vdwioffsetptr0+vdwjidx0B,
 662                                             vdwioffsetptr0+vdwjidx0C,
 663                                             vdwioffsetptr0+vdwjidx0D,
 664                                             &c6_00,&c12_00);
 665
 666             /* Calculate table index by multiplying r with table scale and truncate to integer */
 667             rt               = _mm256_mul_pd(r00,vftabscale);
 668             vfitab           = _mm256_cvttpd_epi32(rt);
 669             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 670             vfitab           = _mm_slli_epi32(vfitab,3);
 671
 672             /* EWALD ELECTROSTATICS */
 673
 674             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 675             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 676             ewitab           = _mm256_cvttpd_epi32(ewrt);
 677             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 678             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 679                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 680                                             &ewtabF,&ewtabFn);
 681             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 682             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 683
 684             /* CUBIC SPLINE TABLE DISPERSION */
 685             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 686             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 687             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 688             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 689             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 690             Heps             = _mm256_mul_pd(vfeps,H);
 691             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 692             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 693             fvdw6            = _mm256_mul_pd(c6_00,FF);
 694
 695             /* CUBIC SPLINE TABLE REPULSION */
 696             vfitab           = _mm_add_epi32(vfitab,ifour);
 697             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 698             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 699             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 700             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 701             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 702             Heps             = _mm256_mul_pd(vfeps,H);
 703             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 704             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 705             fvdw12           = _mm256_mul_pd(c12_00,FF);
 706             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 707
 708             fscal            = _mm256_add_pd(felec,fvdw);
 709
 710             /* Calculate temporary vectorial force */
 711             tx               = _mm256_mul_pd(fscal,dx00);
 712             ty               = _mm256_mul_pd(fscal,dy00);
 713             tz               = _mm256_mul_pd(fscal,dz00);
 714
 715             /* Update vectorial force */
 716             fix0             = _mm256_add_pd(fix0,tx);
 717             fiy0             = _mm256_add_pd(fiy0,ty);
 718             fiz0             = _mm256_add_pd(fiz0,tz);
 719
 720             fjptrA             = f+j_coord_offsetA;
 721             fjptrB             = f+j_coord_offsetB;
 722             fjptrC             = f+j_coord_offsetC;
 723             fjptrD             = f+j_coord_offsetD;
 724             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 725
 726             /* Inner loop uses 62 flops */
 727         }
 728
 729         if(jidx<j_index_end)
 730         {
 731
 732             /* Get j neighbor index, and coordinate index */
 733             jnrlistA         = jjnr[jidx];
 734             jnrlistB         = jjnr[jidx+1];
 735             jnrlistC         = jjnr[jidx+2];
 736             jnrlistD         = jjnr[jidx+3];
 737             /* Sign of each element will be negative for non-real atoms.
 738              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 739              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 740              */
 741             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 742
 743             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 744             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 745             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 746
 747             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 748             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 749             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 750             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 751             j_coord_offsetA  = DIM*jnrA;
 752             j_coord_offsetB  = DIM*jnrB;
 753             j_coord_offsetC  = DIM*jnrC;
 754             j_coord_offsetD  = DIM*jnrD;
 755
 756             /* load j atom coordinates */
 757             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 758                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 759                                                  &jx0,&jy0,&jz0);
 760
 761             /* Calculate displacement vector */
 762             dx00             = _mm256_sub_pd(ix0,jx0);
 763             dy00             = _mm256_sub_pd(iy0,jy0);
 764             dz00             = _mm256_sub_pd(iz0,jz0);
 765
 766             /* Calculate squared distance and things based on it */
 767             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 768
 769             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 770
 771             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 772
 773             /* Load parameters for j particles */
 774             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 775                                                                  charge+jnrC+0,charge+jnrD+0);
 776             vdwjidx0A        = 2*vdwtype[jnrA+0];
 777             vdwjidx0B        = 2*vdwtype[jnrB+0];
 778             vdwjidx0C        = 2*vdwtype[jnrC+0];
 779             vdwjidx0D        = 2*vdwtype[jnrD+0];
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             r00              = _mm256_mul_pd(rsq00,rinv00);
 786             r00              = _mm256_andnot_pd(dummy_mask,r00);
 787
 788             /* Compute parameters for interactions between i and j atoms */
 789             qq00             = _mm256_mul_pd(iq0,jq0);
 790             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 791                                             vdwioffsetptr0+vdwjidx0B,
 792                                             vdwioffsetptr0+vdwjidx0C,
 793                                             vdwioffsetptr0+vdwjidx0D,
 794                                             &c6_00,&c12_00);
 795
 796             /* Calculate table index by multiplying r with table scale and truncate to integer */
 797             rt               = _mm256_mul_pd(r00,vftabscale);
 798             vfitab           = _mm256_cvttpd_epi32(rt);
 799             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 800             vfitab           = _mm_slli_epi32(vfitab,3);
 801
 802             /* EWALD ELECTROSTATICS */
 803
 804             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 805             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 806             ewitab           = _mm256_cvttpd_epi32(ewrt);
 807             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 808             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 809                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 810                                             &ewtabF,&ewtabFn);
 811             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 812             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 813
 814             /* CUBIC SPLINE TABLE DISPERSION */
 815             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 816             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 817             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 818             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 819             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 820             Heps             = _mm256_mul_pd(vfeps,H);
 821             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 822             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 823             fvdw6            = _mm256_mul_pd(c6_00,FF);
 824
 825             /* CUBIC SPLINE TABLE REPULSION */
 826             vfitab           = _mm_add_epi32(vfitab,ifour);
 827             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 828             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 829             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 830             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 831             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 832             Heps             = _mm256_mul_pd(vfeps,H);
 833             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 834             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 835             fvdw12           = _mm256_mul_pd(c12_00,FF);
 836             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 837
 838             fscal            = _mm256_add_pd(felec,fvdw);
 839
 840             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 841
 842             /* Calculate temporary vectorial force */
 843             tx               = _mm256_mul_pd(fscal,dx00);
 844             ty               = _mm256_mul_pd(fscal,dy00);
 845             tz               = _mm256_mul_pd(fscal,dz00);
 846
 847             /* Update vectorial force */
 848             fix0             = _mm256_add_pd(fix0,tx);
 849             fiy0             = _mm256_add_pd(fiy0,ty);
 850             fiz0             = _mm256_add_pd(fiz0,tz);
 851
 852             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 853             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 854             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 855             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 856             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 857
 858             /* Inner loop uses 63 flops */
 859         }
 860
 861         /* End of innermost loop */
 862
 863         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 864                                                  f+i_coord_offset,fshift+i_shift_offset);
 865
 866         /* Increment number of inner iterations */
 867         inneriter                  += j_index_end - j_index_start;
 868
 869         /* Outer loop uses 7 flops */
 870     }
 871
 872     /* Increment number of outer iterations */
 873     outeriter        += nri;
 874
 875     /* Update outer/inner flops */
 876
 877     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);
 878 }