src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_256_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  51  * Electrostatics interaction: GeneralizedBorn
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     real *           vdwioffsetptr0;
  84     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     __m128i          gbitab;
  91     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  92     __m256d          minushalf = _mm256_set1_pd(-0.5);
  93     real             *invsqrta,*dvda,*gbtab;
  94     int              nvdwtype;
  95     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  99     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 100     __m128i          vfitab;
 101     __m128i          ifour       = _mm_set1_epi32(4);
 102     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 103     real             *vftab;
 104     __m256d          dummy_mask,cutoff_mask;
 105     __m128           tmpmask0,tmpmask1;
 106     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 107     __m256d          one     = _mm256_set1_pd(1.0);
 108     __m256d          two     = _mm256_set1_pd(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm256_set1_pd(fr->ic->epsfac);
 121     charge           = mdatoms->chargeA;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     invsqrta         = fr->invsqrta;
 127     dvda             = fr->dvda;
 128     gbtabscale       = _mm256_set1_pd(fr->gbtab->scale);
 129     gbtab            = fr->gbtab->data;
 130     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _mm256_setzero_pd();
 165         fiy0             = _mm256_setzero_pd();
 166         fiz0             = _mm256_setzero_pd();
 167
 168         /* Load parameters for i particles */
 169         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 170         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 171         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 172
 173         /* Reset potential sums */
 174         velecsum         = _mm256_setzero_pd();
 175         vgbsum           = _mm256_setzero_pd();
 176         vvdwsum          = _mm256_setzero_pd();
 177         dvdasum          = _mm256_setzero_pd();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             jnrC             = jjnr[jidx+2];
 187             jnrD             = jjnr[jidx+3];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190             j_coord_offsetC  = DIM*jnrC;
 191             j_coord_offsetD  = DIM*jnrD;
 192
 193             /* load j atom coordinates */
 194             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 195                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 196                                                  &jx0,&jy0,&jz0);
 197
 198             /* Calculate displacement vector */
 199             dx00             = _mm256_sub_pd(ix0,jx0);
 200             dy00             = _mm256_sub_pd(iy0,jy0);
 201             dz00             = _mm256_sub_pd(iz0,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 205
 206             rinv00           = avx256_invsqrt_d(rsq00);
 207
 208             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 209
 210             /* Load parameters for j particles */
 211             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 212                                                                  charge+jnrC+0,charge+jnrD+0);
 213             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 214                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217             vdwjidx0C        = 2*vdwtype[jnrC+0];
 218             vdwjidx0D        = 2*vdwtype[jnrD+0];
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             r00              = _mm256_mul_pd(rsq00,rinv00);
 225
 226             /* Compute parameters for interactions between i and j atoms */
 227             qq00             = _mm256_mul_pd(iq0,jq0);
 228             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 229                                             vdwioffsetptr0+vdwjidx0B,
 230                                             vdwioffsetptr0+vdwjidx0C,
 231                                             vdwioffsetptr0+vdwjidx0D,
 232                                             &c6_00,&c12_00);
 233
 234             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 235             isaprod          = _mm256_mul_pd(isai0,isaj0);
 236             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 237             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 238
 239             /* Calculate generalized born table index - this is a separate table from the normal one,
 240              * but we use the same procedure by multiplying r with scale and truncating to integer.
 241              */
 242             rt               = _mm256_mul_pd(r00,gbscale);
 243             gbitab           = _mm256_cvttpd_epi32(rt);
 244             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 245             gbitab           = _mm_slli_epi32(gbitab,2);
 246             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 247             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 248             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 249             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 250             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 251             Heps             = _mm256_mul_pd(gbeps,H);
 252             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 253             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 254             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 255
 256             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 257             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 258             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 259             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 260             fjptrA           = dvda+jnrA;
 261             fjptrB           = dvda+jnrB;
 262             fjptrC           = dvda+jnrC;
 263             fjptrD           = dvda+jnrD;
 264             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 265                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 266             velec            = _mm256_mul_pd(qq00,rinv00);
 267             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 268
 269             /* LENNARD-JONES DISPERSION/REPULSION */
 270
 271             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 272             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 273             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 274             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 275             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velecsum         = _mm256_add_pd(velecsum,velec);
 279             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 280             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 281
 282             fscal            = _mm256_add_pd(felec,fvdw);
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = _mm256_mul_pd(fscal,dx00);
 286             ty               = _mm256_mul_pd(fscal,dy00);
 287             tz               = _mm256_mul_pd(fscal,dz00);
 288
 289             /* Update vectorial force */
 290             fix0             = _mm256_add_pd(fix0,tx);
 291             fiy0             = _mm256_add_pd(fiy0,ty);
 292             fiz0             = _mm256_add_pd(fiz0,tz);
 293
 294             fjptrA             = f+j_coord_offsetA;
 295             fjptrB             = f+j_coord_offsetB;
 296             fjptrC             = f+j_coord_offsetC;
 297             fjptrD             = f+j_coord_offsetD;
 298             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 299
 300             /* Inner loop uses 70 flops */
 301         }
 302
 303         if(jidx<j_index_end)
 304         {
 305
 306             /* Get j neighbor index, and coordinate index */
 307             jnrlistA         = jjnr[jidx];
 308             jnrlistB         = jjnr[jidx+1];
 309             jnrlistC         = jjnr[jidx+2];
 310             jnrlistD         = jjnr[jidx+3];
 311             /* Sign of each element will be negative for non-real atoms.
 312              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 313              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 314              */
 315             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 316
 317             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 318             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 319             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 320
 321             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 322             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 323             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 324             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 325             j_coord_offsetA  = DIM*jnrA;
 326             j_coord_offsetB  = DIM*jnrB;
 327             j_coord_offsetC  = DIM*jnrC;
 328             j_coord_offsetD  = DIM*jnrD;
 329
 330             /* load j atom coordinates */
 331             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 332                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 333                                                  &jx0,&jy0,&jz0);
 334
 335             /* Calculate displacement vector */
 336             dx00             = _mm256_sub_pd(ix0,jx0);
 337             dy00             = _mm256_sub_pd(iy0,jy0);
 338             dz00             = _mm256_sub_pd(iz0,jz0);
 339
 340             /* Calculate squared distance and things based on it */
 341             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 342
 343             rinv00           = avx256_invsqrt_d(rsq00);
 344
 345             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 346
 347             /* Load parameters for j particles */
 348             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 349                                                                  charge+jnrC+0,charge+jnrD+0);
 350             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 351                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 352             vdwjidx0A        = 2*vdwtype[jnrA+0];
 353             vdwjidx0B        = 2*vdwtype[jnrB+0];
 354             vdwjidx0C        = 2*vdwtype[jnrC+0];
 355             vdwjidx0D        = 2*vdwtype[jnrD+0];
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             r00              = _mm256_mul_pd(rsq00,rinv00);
 362             r00              = _mm256_andnot_pd(dummy_mask,r00);
 363
 364             /* Compute parameters for interactions between i and j atoms */
 365             qq00             = _mm256_mul_pd(iq0,jq0);
 366             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 367                                             vdwioffsetptr0+vdwjidx0B,
 368                                             vdwioffsetptr0+vdwjidx0C,
 369                                             vdwioffsetptr0+vdwjidx0D,
 370                                             &c6_00,&c12_00);
 371
 372             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 373             isaprod          = _mm256_mul_pd(isai0,isaj0);
 374             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 375             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 376
 377             /* Calculate generalized born table index - this is a separate table from the normal one,
 378              * but we use the same procedure by multiplying r with scale and truncating to integer.
 379              */
 380             rt               = _mm256_mul_pd(r00,gbscale);
 381             gbitab           = _mm256_cvttpd_epi32(rt);
 382             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 383             gbitab           = _mm_slli_epi32(gbitab,2);
 384             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 385             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 386             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 387             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 388             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 389             Heps             = _mm256_mul_pd(gbeps,H);
 390             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 391             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 392             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 393
 394             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 395             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 396             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 397             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 398             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 399             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 400             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 401             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 402             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 403             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 404             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 405                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 406             velec            = _mm256_mul_pd(qq00,rinv00);
 407             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 408
 409             /* LENNARD-JONES DISPERSION/REPULSION */
 410
 411             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 412             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 413             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 414             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 415             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm256_andnot_pd(dummy_mask,velec);
 419             velecsum         = _mm256_add_pd(velecsum,velec);
 420             vgb              = _mm256_andnot_pd(dummy_mask,vgb);
 421             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 422             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 423             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 424
 425             fscal            = _mm256_add_pd(felec,fvdw);
 426
 427             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = _mm256_mul_pd(fscal,dx00);
 431             ty               = _mm256_mul_pd(fscal,dy00);
 432             tz               = _mm256_mul_pd(fscal,dz00);
 433
 434             /* Update vectorial force */
 435             fix0             = _mm256_add_pd(fix0,tx);
 436             fiy0             = _mm256_add_pd(fiy0,ty);
 437             fiz0             = _mm256_add_pd(fiz0,tz);
 438
 439             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 440             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 441             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 442             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 443             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 444
 445             /* Inner loop uses 71 flops */
 446         }
 447
 448         /* End of innermost loop */
 449
 450         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 451                                                  f+i_coord_offset,fshift+i_shift_offset);
 452
 453         ggid                        = gid[iidx];
 454         /* Update potential energies */
 455         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 456         gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 457         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 458         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 459         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 460
 461         /* Increment number of inner iterations */
 462         inneriter                  += j_index_end - j_index_start;
 463
 464         /* Outer loop uses 10 flops */
 465     }
 466
 467     /* Increment number of outer iterations */
 468     outeriter        += nri;
 469
 470     /* Update outer/inner flops */
 471
 472     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
 473 }
 474 /*
 475  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 476  * Electrostatics interaction: GeneralizedBorn
 477  * VdW interaction:            LennardJones
 478  * Geometry:                   Particle-Particle
 479  * Calculate force/pot:        Force
 480  */
 481 void
 482 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 483                     (t_nblist                    * gmx_restrict       nlist,
 484                      rvec                        * gmx_restrict          xx,
 485                      rvec                        * gmx_restrict          ff,
 486                      struct t_forcerec           * gmx_restrict          fr,
 487                      t_mdatoms                   * gmx_restrict     mdatoms,
 488                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 489                      t_nrnb                      * gmx_restrict        nrnb)
 490 {
 491     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 492      * just 0 for non-waters.
 493      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 494      * jnr indices corresponding to data put in the four positions in the SIMD register.
 495      */
 496     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 497     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 498     int              jnrA,jnrB,jnrC,jnrD;
 499     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 500     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 501     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 502     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 503     real             rcutoff_scalar;
 504     real             *shiftvec,*fshift,*x,*f;
 505     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 506     real             scratch[4*DIM];
 507     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 508     real *           vdwioffsetptr0;
 509     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 510     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 511     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 512     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 513     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 514     real             *charge;
 515     __m128i          gbitab;
 516     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 517     __m256d          minushalf = _mm256_set1_pd(-0.5);
 518     real             *invsqrta,*dvda,*gbtab;
 519     int              nvdwtype;
 520     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 521     int              *vdwtype;
 522     real             *vdwparam;
 523     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 524     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 525     __m128i          vfitab;
 526     __m128i          ifour       = _mm_set1_epi32(4);
 527     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 528     real             *vftab;
 529     __m256d          dummy_mask,cutoff_mask;
 530     __m128           tmpmask0,tmpmask1;
 531     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 532     __m256d          one     = _mm256_set1_pd(1.0);
 533     __m256d          two     = _mm256_set1_pd(2.0);
 534     x                = xx[0];
 535     f                = ff[0];
 536
 537     nri              = nlist->nri;
 538     iinr             = nlist->iinr;
 539     jindex           = nlist->jindex;
 540     jjnr             = nlist->jjnr;
 541     shiftidx         = nlist->shift;
 542     gid              = nlist->gid;
 543     shiftvec         = fr->shift_vec[0];
 544     fshift           = fr->fshift[0];
 545     facel            = _mm256_set1_pd(fr->ic->epsfac);
 546     charge           = mdatoms->chargeA;
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550
 551     invsqrta         = fr->invsqrta;
 552     dvda             = fr->dvda;
 553     gbtabscale       = _mm256_set1_pd(fr->gbtab->scale);
 554     gbtab            = fr->gbtab->data;
 555     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 556
 557     /* Avoid stupid compiler warnings */
 558     jnrA = jnrB = jnrC = jnrD = 0;
 559     j_coord_offsetA = 0;
 560     j_coord_offsetB = 0;
 561     j_coord_offsetC = 0;
 562     j_coord_offsetD = 0;
 563
 564     outeriter        = 0;
 565     inneriter        = 0;
 566
 567     for(iidx=0;iidx<4*DIM;iidx++)
 568     {
 569         scratch[iidx] = 0.0;
 570     }
 571
 572     /* Start outer loop over neighborlists */
 573     for(iidx=0; iidx<nri; iidx++)
 574     {
 575         /* Load shift vector for this list */
 576         i_shift_offset   = DIM*shiftidx[iidx];
 577
 578         /* Load limits for loop over neighbors */
 579         j_index_start    = jindex[iidx];
 580         j_index_end      = jindex[iidx+1];
 581
 582         /* Get outer coordinate index */
 583         inr              = iinr[iidx];
 584         i_coord_offset   = DIM*inr;
 585
 586         /* Load i particle coords and add shift vector */
 587         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 588
 589         fix0             = _mm256_setzero_pd();
 590         fiy0             = _mm256_setzero_pd();
 591         fiz0             = _mm256_setzero_pd();
 592
 593         /* Load parameters for i particles */
 594         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 595         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 596         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 597
 598         dvdasum          = _mm256_setzero_pd();
 599
 600         /* Start inner kernel loop */
 601         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 602         {
 603
 604             /* Get j neighbor index, and coordinate index */
 605             jnrA             = jjnr[jidx];
 606             jnrB             = jjnr[jidx+1];
 607             jnrC             = jjnr[jidx+2];
 608             jnrD             = jjnr[jidx+3];
 609             j_coord_offsetA  = DIM*jnrA;
 610             j_coord_offsetB  = DIM*jnrB;
 611             j_coord_offsetC  = DIM*jnrC;
 612             j_coord_offsetD  = DIM*jnrD;
 613
 614             /* load j atom coordinates */
 615             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 616                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 617                                                  &jx0,&jy0,&jz0);
 618
 619             /* Calculate displacement vector */
 620             dx00             = _mm256_sub_pd(ix0,jx0);
 621             dy00             = _mm256_sub_pd(iy0,jy0);
 622             dz00             = _mm256_sub_pd(iz0,jz0);
 623
 624             /* Calculate squared distance and things based on it */
 625             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 626
 627             rinv00           = avx256_invsqrt_d(rsq00);
 628
 629             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 630
 631             /* Load parameters for j particles */
 632             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 633                                                                  charge+jnrC+0,charge+jnrD+0);
 634             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 635                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 636             vdwjidx0A        = 2*vdwtype[jnrA+0];
 637             vdwjidx0B        = 2*vdwtype[jnrB+0];
 638             vdwjidx0C        = 2*vdwtype[jnrC+0];
 639             vdwjidx0D        = 2*vdwtype[jnrD+0];
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             r00              = _mm256_mul_pd(rsq00,rinv00);
 646
 647             /* Compute parameters for interactions between i and j atoms */
 648             qq00             = _mm256_mul_pd(iq0,jq0);
 649             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 650                                             vdwioffsetptr0+vdwjidx0B,
 651                                             vdwioffsetptr0+vdwjidx0C,
 652                                             vdwioffsetptr0+vdwjidx0D,
 653                                             &c6_00,&c12_00);
 654
 655             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 656             isaprod          = _mm256_mul_pd(isai0,isaj0);
 657             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 658             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 659
 660             /* Calculate generalized born table index - this is a separate table from the normal one,
 661              * but we use the same procedure by multiplying r with scale and truncating to integer.
 662              */
 663             rt               = _mm256_mul_pd(r00,gbscale);
 664             gbitab           = _mm256_cvttpd_epi32(rt);
 665             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 666             gbitab           = _mm_slli_epi32(gbitab,2);
 667             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 668             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 669             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 670             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 671             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 672             Heps             = _mm256_mul_pd(gbeps,H);
 673             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 674             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 675             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 676
 677             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 678             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 679             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 680             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 681             fjptrA           = dvda+jnrA;
 682             fjptrB           = dvda+jnrB;
 683             fjptrC           = dvda+jnrC;
 684             fjptrD           = dvda+jnrD;
 685             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 686                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 687             velec            = _mm256_mul_pd(qq00,rinv00);
 688             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 689
 690             /* LENNARD-JONES DISPERSION/REPULSION */
 691
 692             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 693             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 694
 695             fscal            = _mm256_add_pd(felec,fvdw);
 696
 697             /* Calculate temporary vectorial force */
 698             tx               = _mm256_mul_pd(fscal,dx00);
 699             ty               = _mm256_mul_pd(fscal,dy00);
 700             tz               = _mm256_mul_pd(fscal,dz00);
 701
 702             /* Update vectorial force */
 703             fix0             = _mm256_add_pd(fix0,tx);
 704             fiy0             = _mm256_add_pd(fiy0,ty);
 705             fiz0             = _mm256_add_pd(fiz0,tz);
 706
 707             fjptrA             = f+j_coord_offsetA;
 708             fjptrB             = f+j_coord_offsetB;
 709             fjptrC             = f+j_coord_offsetC;
 710             fjptrD             = f+j_coord_offsetD;
 711             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 712
 713             /* Inner loop uses 63 flops */
 714         }
 715
 716         if(jidx<j_index_end)
 717         {
 718
 719             /* Get j neighbor index, and coordinate index */
 720             jnrlistA         = jjnr[jidx];
 721             jnrlistB         = jjnr[jidx+1];
 722             jnrlistC         = jjnr[jidx+2];
 723             jnrlistD         = jjnr[jidx+3];
 724             /* Sign of each element will be negative for non-real atoms.
 725              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 726              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 727              */
 728             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 729
 730             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 731             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 732             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 733
 734             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 735             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 736             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 737             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 738             j_coord_offsetA  = DIM*jnrA;
 739             j_coord_offsetB  = DIM*jnrB;
 740             j_coord_offsetC  = DIM*jnrC;
 741             j_coord_offsetD  = DIM*jnrD;
 742
 743             /* load j atom coordinates */
 744             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 745                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 746                                                  &jx0,&jy0,&jz0);
 747
 748             /* Calculate displacement vector */
 749             dx00             = _mm256_sub_pd(ix0,jx0);
 750             dy00             = _mm256_sub_pd(iy0,jy0);
 751             dz00             = _mm256_sub_pd(iz0,jz0);
 752
 753             /* Calculate squared distance and things based on it */
 754             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 755
 756             rinv00           = avx256_invsqrt_d(rsq00);
 757
 758             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 759
 760             /* Load parameters for j particles */
 761             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 762                                                                  charge+jnrC+0,charge+jnrD+0);
 763             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 764                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 765             vdwjidx0A        = 2*vdwtype[jnrA+0];
 766             vdwjidx0B        = 2*vdwtype[jnrB+0];
 767             vdwjidx0C        = 2*vdwtype[jnrC+0];
 768             vdwjidx0D        = 2*vdwtype[jnrD+0];
 769
 770             /**************************
 771              * CALCULATE INTERACTIONS *
 772              **************************/
 773
 774             r00              = _mm256_mul_pd(rsq00,rinv00);
 775             r00              = _mm256_andnot_pd(dummy_mask,r00);
 776
 777             /* Compute parameters for interactions between i and j atoms */
 778             qq00             = _mm256_mul_pd(iq0,jq0);
 779             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 780                                             vdwioffsetptr0+vdwjidx0B,
 781                                             vdwioffsetptr0+vdwjidx0C,
 782                                             vdwioffsetptr0+vdwjidx0D,
 783                                             &c6_00,&c12_00);
 784
 785             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 786             isaprod          = _mm256_mul_pd(isai0,isaj0);
 787             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 788             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 789
 790             /* Calculate generalized born table index - this is a separate table from the normal one,
 791              * but we use the same procedure by multiplying r with scale and truncating to integer.
 792              */
 793             rt               = _mm256_mul_pd(r00,gbscale);
 794             gbitab           = _mm256_cvttpd_epi32(rt);
 795             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 796             gbitab           = _mm_slli_epi32(gbitab,2);
 797             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 798             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 799             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 800             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 801             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 802             Heps             = _mm256_mul_pd(gbeps,H);
 803             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 804             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 805             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 806
 807             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 808             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 809             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 810             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 811             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 812             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 813             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 814             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 815             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 816             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 817             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 818                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 819             velec            = _mm256_mul_pd(qq00,rinv00);
 820             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 821
 822             /* LENNARD-JONES DISPERSION/REPULSION */
 823
 824             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 825             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 826
 827             fscal            = _mm256_add_pd(felec,fvdw);
 828
 829             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 830
 831             /* Calculate temporary vectorial force */
 832             tx               = _mm256_mul_pd(fscal,dx00);
 833             ty               = _mm256_mul_pd(fscal,dy00);
 834             tz               = _mm256_mul_pd(fscal,dz00);
 835
 836             /* Update vectorial force */
 837             fix0             = _mm256_add_pd(fix0,tx);
 838             fiy0             = _mm256_add_pd(fiy0,ty);
 839             fiz0             = _mm256_add_pd(fiz0,tz);
 840
 841             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 842             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 843             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 844             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 845             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 846
 847             /* Inner loop uses 64 flops */
 848         }
 849
 850         /* End of innermost loop */
 851
 852         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 853                                                  f+i_coord_offset,fshift+i_shift_offset);
 854
 855         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 856         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 857
 858         /* Increment number of inner iterations */
 859         inneriter                  += j_index_end - j_index_start;
 860
 861         /* Outer loop uses 7 flops */
 862     }
 863
 864     /* Increment number of outer iterations */
 865     outeriter        += nri;
 866
 867     /* Update outer/inner flops */
 868
 869     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 870 }