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, 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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: GeneralizedBorn
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecGB_VdwLJ_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     __m128i          gbitab;
  92     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  93     __m256d          minushalf = _mm256_set1_pd(-0.5);
  94     real             *invsqrta,*dvda,*gbtab;
  95     int              nvdwtype;
  96     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 100     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 101     __m128i          vfitab;
 102     __m128i          ifour       = _mm_set1_epi32(4);
 103     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 104     real             *vftab;
 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     invsqrta         = fr->invsqrta;
 128     dvda             = fr->dvda;
 129     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 130     gbtab            = fr->gbtab.data;
 131     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     for(iidx=0;iidx<4*DIM;iidx++)
 144     {
 145         scratch[iidx] = 0.0;
 146     }
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 164
 165         fix0             = _mm256_setzero_pd();
 166         fiy0             = _mm256_setzero_pd();
 167         fiz0             = _mm256_setzero_pd();
 168
 169         /* Load parameters for i particles */
 170         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 171         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 172         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm256_setzero_pd();
 176         vgbsum           = _mm256_setzero_pd();
 177         vvdwsum          = _mm256_setzero_pd();
 178         dvdasum          = _mm256_setzero_pd();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193
 194             /* load j atom coordinates */
 195             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 197                                                  &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm256_sub_pd(ix0,jx0);
 201             dy00             = _mm256_sub_pd(iy0,jy0);
 202             dz00             = _mm256_sub_pd(iz0,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 206
 207             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 208
 209             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 213                                                                  charge+jnrC+0,charge+jnrD+0);
 214             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 215                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 216             vdwjidx0A        = 2*vdwtype[jnrA+0];
 217             vdwjidx0B        = 2*vdwtype[jnrB+0];
 218             vdwjidx0C        = 2*vdwtype[jnrC+0];
 219             vdwjidx0D        = 2*vdwtype[jnrD+0];
 220
 221             /**************************
 222              * CALCULATE INTERACTIONS *
 223              **************************/
 224
 225             r00              = _mm256_mul_pd(rsq00,rinv00);
 226
 227             /* Compute parameters for interactions between i and j atoms */
 228             qq00             = _mm256_mul_pd(iq0,jq0);
 229             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 230                                             vdwioffsetptr0+vdwjidx0B,
 231                                             vdwioffsetptr0+vdwjidx0C,
 232                                             vdwioffsetptr0+vdwjidx0D,
 233                                             &c6_00,&c12_00);
 234
 235             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 236             isaprod          = _mm256_mul_pd(isai0,isaj0);
 237             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 238             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 239
 240             /* Calculate generalized born table index - this is a separate table from the normal one,
 241              * but we use the same procedure by multiplying r with scale and truncating to integer.
 242              */
 243             rt               = _mm256_mul_pd(r00,gbscale);
 244             gbitab           = _mm256_cvttpd_epi32(rt);
 245             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 246             gbitab           = _mm_slli_epi32(gbitab,2);
 247             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 248             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 249             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 250             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 251             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 252             Heps             = _mm256_mul_pd(gbeps,H);
 253             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 254             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 255             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 256
 257             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 258             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 259             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 260             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 261             fjptrA           = dvda+jnrA;
 262             fjptrB           = dvda+jnrB;
 263             fjptrC           = dvda+jnrC;
 264             fjptrD           = dvda+jnrD;
 265             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 266                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 267             velec            = _mm256_mul_pd(qq00,rinv00);
 268             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 269
 270             /* LENNARD-JONES DISPERSION/REPULSION */
 271
 272             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 273             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 274             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 275             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 276             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velecsum         = _mm256_add_pd(velecsum,velec);
 280             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 281             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 282
 283             fscal            = _mm256_add_pd(felec,fvdw);
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm256_mul_pd(fscal,dx00);
 287             ty               = _mm256_mul_pd(fscal,dy00);
 288             tz               = _mm256_mul_pd(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm256_add_pd(fix0,tx);
 292             fiy0             = _mm256_add_pd(fiy0,ty);
 293             fiz0             = _mm256_add_pd(fiz0,tz);
 294
 295             fjptrA             = f+j_coord_offsetA;
 296             fjptrB             = f+j_coord_offsetB;
 297             fjptrC             = f+j_coord_offsetC;
 298             fjptrD             = f+j_coord_offsetD;
 299             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 300
 301             /* Inner loop uses 70 flops */
 302         }
 303
 304         if(jidx<j_index_end)
 305         {
 306
 307             /* Get j neighbor index, and coordinate index */
 308             jnrlistA         = jjnr[jidx];
 309             jnrlistB         = jjnr[jidx+1];
 310             jnrlistC         = jjnr[jidx+2];
 311             jnrlistD         = jjnr[jidx+3];
 312             /* Sign of each element will be negative for non-real atoms.
 313              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 314              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 315              */
 316             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 317
 318             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 319             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 320             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 321
 322             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 323             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 324             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 325             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 326             j_coord_offsetA  = DIM*jnrA;
 327             j_coord_offsetB  = DIM*jnrB;
 328             j_coord_offsetC  = DIM*jnrC;
 329             j_coord_offsetD  = DIM*jnrD;
 330
 331             /* load j atom coordinates */
 332             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 333                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 334                                                  &jx0,&jy0,&jz0);
 335
 336             /* Calculate displacement vector */
 337             dx00             = _mm256_sub_pd(ix0,jx0);
 338             dy00             = _mm256_sub_pd(iy0,jy0);
 339             dz00             = _mm256_sub_pd(iz0,jz0);
 340
 341             /* Calculate squared distance and things based on it */
 342             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 343
 344             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 345
 346             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 347
 348             /* Load parameters for j particles */
 349             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 350                                                                  charge+jnrC+0,charge+jnrD+0);
 351             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 352                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 353             vdwjidx0A        = 2*vdwtype[jnrA+0];
 354             vdwjidx0B        = 2*vdwtype[jnrB+0];
 355             vdwjidx0C        = 2*vdwtype[jnrC+0];
 356             vdwjidx0D        = 2*vdwtype[jnrD+0];
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             r00              = _mm256_mul_pd(rsq00,rinv00);
 363             r00              = _mm256_andnot_pd(dummy_mask,r00);
 364
 365             /* Compute parameters for interactions between i and j atoms */
 366             qq00             = _mm256_mul_pd(iq0,jq0);
 367             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 368                                             vdwioffsetptr0+vdwjidx0B,
 369                                             vdwioffsetptr0+vdwjidx0C,
 370                                             vdwioffsetptr0+vdwjidx0D,
 371                                             &c6_00,&c12_00);
 372
 373             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 374             isaprod          = _mm256_mul_pd(isai0,isaj0);
 375             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 376             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 377
 378             /* Calculate generalized born table index - this is a separate table from the normal one,
 379              * but we use the same procedure by multiplying r with scale and truncating to integer.
 380              */
 381             rt               = _mm256_mul_pd(r00,gbscale);
 382             gbitab           = _mm256_cvttpd_epi32(rt);
 383             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 384             gbitab           = _mm_slli_epi32(gbitab,2);
 385             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 386             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 387             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 388             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 389             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 390             Heps             = _mm256_mul_pd(gbeps,H);
 391             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 392             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 393             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 394
 395             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 396             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 397             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 398             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 399             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 400             /* 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. */
 401             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 402             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 403             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 404             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 405             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 406                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 407             velec            = _mm256_mul_pd(qq00,rinv00);
 408             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 409
 410             /* LENNARD-JONES DISPERSION/REPULSION */
 411
 412             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 413             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 414             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 415             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 416             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 417
 418             /* Update potential sum for this i atom from the interaction with this j atom. */
 419             velec            = _mm256_andnot_pd(dummy_mask,velec);
 420             velecsum         = _mm256_add_pd(velecsum,velec);
 421             vgb              = _mm256_andnot_pd(dummy_mask,vgb);
 422             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 423             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 424             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 425
 426             fscal            = _mm256_add_pd(felec,fvdw);
 427
 428             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm256_mul_pd(fscal,dx00);
 432             ty               = _mm256_mul_pd(fscal,dy00);
 433             tz               = _mm256_mul_pd(fscal,dz00);
 434
 435             /* Update vectorial force */
 436             fix0             = _mm256_add_pd(fix0,tx);
 437             fiy0             = _mm256_add_pd(fiy0,ty);
 438             fiz0             = _mm256_add_pd(fiz0,tz);
 439
 440             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 441             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 442             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 443             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 444             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 445
 446             /* Inner loop uses 71 flops */
 447         }
 448
 449         /* End of innermost loop */
 450
 451         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 452                                                  f+i_coord_offset,fshift+i_shift_offset);
 453
 454         ggid                        = gid[iidx];
 455         /* Update potential energies */
 456         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 457         gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 458         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 459         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 460         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 461
 462         /* Increment number of inner iterations */
 463         inneriter                  += j_index_end - j_index_start;
 464
 465         /* Outer loop uses 10 flops */
 466     }
 467
 468     /* Increment number of outer iterations */
 469     outeriter        += nri;
 470
 471     /* Update outer/inner flops */
 472
 473     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
 474 }
 475 /*
 476  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 477  * Electrostatics interaction: GeneralizedBorn
 478  * VdW interaction:            LennardJones
 479  * Geometry:                   Particle-Particle
 480  * Calculate force/pot:        Force
 481  */
 482 void
 483 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 484                     (t_nblist                    * gmx_restrict       nlist,
 485                      rvec                        * gmx_restrict          xx,
 486                      rvec                        * gmx_restrict          ff,
 487                      t_forcerec                  * gmx_restrict          fr,
 488                      t_mdatoms                   * gmx_restrict     mdatoms,
 489                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 490                      t_nrnb                      * gmx_restrict        nrnb)
 491 {
 492     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 493      * just 0 for non-waters.
 494      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 495      * jnr indices corresponding to data put in the four positions in the SIMD register.
 496      */
 497     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 498     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 499     int              jnrA,jnrB,jnrC,jnrD;
 500     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 501     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 502     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 503     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 504     real             rcutoff_scalar;
 505     real             *shiftvec,*fshift,*x,*f;
 506     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 507     real             scratch[4*DIM];
 508     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 509     real *           vdwioffsetptr0;
 510     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 511     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 512     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 513     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 514     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 515     real             *charge;
 516     __m128i          gbitab;
 517     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 518     __m256d          minushalf = _mm256_set1_pd(-0.5);
 519     real             *invsqrta,*dvda,*gbtab;
 520     int              nvdwtype;
 521     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 522     int              *vdwtype;
 523     real             *vdwparam;
 524     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 525     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 526     __m128i          vfitab;
 527     __m128i          ifour       = _mm_set1_epi32(4);
 528     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 529     real             *vftab;
 530     __m256d          dummy_mask,cutoff_mask;
 531     __m128           tmpmask0,tmpmask1;
 532     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 533     __m256d          one     = _mm256_set1_pd(1.0);
 534     __m256d          two     = _mm256_set1_pd(2.0);
 535     x                = xx[0];
 536     f                = ff[0];
 537
 538     nri              = nlist->nri;
 539     iinr             = nlist->iinr;
 540     jindex           = nlist->jindex;
 541     jjnr             = nlist->jjnr;
 542     shiftidx         = nlist->shift;
 543     gid              = nlist->gid;
 544     shiftvec         = fr->shift_vec[0];
 545     fshift           = fr->fshift[0];
 546     facel            = _mm256_set1_pd(fr->epsfac);
 547     charge           = mdatoms->chargeA;
 548     nvdwtype         = fr->ntype;
 549     vdwparam         = fr->nbfp;
 550     vdwtype          = mdatoms->typeA;
 551
 552     invsqrta         = fr->invsqrta;
 553     dvda             = fr->dvda;
 554     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 555     gbtab            = fr->gbtab.data;
 556     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 557
 558     /* Avoid stupid compiler warnings */
 559     jnrA = jnrB = jnrC = jnrD = 0;
 560     j_coord_offsetA = 0;
 561     j_coord_offsetB = 0;
 562     j_coord_offsetC = 0;
 563     j_coord_offsetD = 0;
 564
 565     outeriter        = 0;
 566     inneriter        = 0;
 567
 568     for(iidx=0;iidx<4*DIM;iidx++)
 569     {
 570         scratch[iidx] = 0.0;
 571     }
 572
 573     /* Start outer loop over neighborlists */
 574     for(iidx=0; iidx<nri; iidx++)
 575     {
 576         /* Load shift vector for this list */
 577         i_shift_offset   = DIM*shiftidx[iidx];
 578
 579         /* Load limits for loop over neighbors */
 580         j_index_start    = jindex[iidx];
 581         j_index_end      = jindex[iidx+1];
 582
 583         /* Get outer coordinate index */
 584         inr              = iinr[iidx];
 585         i_coord_offset   = DIM*inr;
 586
 587         /* Load i particle coords and add shift vector */
 588         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 589
 590         fix0             = _mm256_setzero_pd();
 591         fiy0             = _mm256_setzero_pd();
 592         fiz0             = _mm256_setzero_pd();
 593
 594         /* Load parameters for i particles */
 595         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 596         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 597         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 598
 599         dvdasum          = _mm256_setzero_pd();
 600
 601         /* Start inner kernel loop */
 602         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 603         {
 604
 605             /* Get j neighbor index, and coordinate index */
 606             jnrA             = jjnr[jidx];
 607             jnrB             = jjnr[jidx+1];
 608             jnrC             = jjnr[jidx+2];
 609             jnrD             = jjnr[jidx+3];
 610             j_coord_offsetA  = DIM*jnrA;
 611             j_coord_offsetB  = DIM*jnrB;
 612             j_coord_offsetC  = DIM*jnrC;
 613             j_coord_offsetD  = DIM*jnrD;
 614
 615             /* load j atom coordinates */
 616             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 617                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 618                                                  &jx0,&jy0,&jz0);
 619
 620             /* Calculate displacement vector */
 621             dx00             = _mm256_sub_pd(ix0,jx0);
 622             dy00             = _mm256_sub_pd(iy0,jy0);
 623             dz00             = _mm256_sub_pd(iz0,jz0);
 624
 625             /* Calculate squared distance and things based on it */
 626             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 627
 628             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 629
 630             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 631
 632             /* Load parameters for j particles */
 633             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 634                                                                  charge+jnrC+0,charge+jnrD+0);
 635             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 636                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 637             vdwjidx0A        = 2*vdwtype[jnrA+0];
 638             vdwjidx0B        = 2*vdwtype[jnrB+0];
 639             vdwjidx0C        = 2*vdwtype[jnrC+0];
 640             vdwjidx0D        = 2*vdwtype[jnrD+0];
 641
 642             /**************************
 643              * CALCULATE INTERACTIONS *
 644              **************************/
 645
 646             r00              = _mm256_mul_pd(rsq00,rinv00);
 647
 648             /* Compute parameters for interactions between i and j atoms */
 649             qq00             = _mm256_mul_pd(iq0,jq0);
 650             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 651                                             vdwioffsetptr0+vdwjidx0B,
 652                                             vdwioffsetptr0+vdwjidx0C,
 653                                             vdwioffsetptr0+vdwjidx0D,
 654                                             &c6_00,&c12_00);
 655
 656             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 657             isaprod          = _mm256_mul_pd(isai0,isaj0);
 658             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 659             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 660
 661             /* Calculate generalized born table index - this is a separate table from the normal one,
 662              * but we use the same procedure by multiplying r with scale and truncating to integer.
 663              */
 664             rt               = _mm256_mul_pd(r00,gbscale);
 665             gbitab           = _mm256_cvttpd_epi32(rt);
 666             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 667             gbitab           = _mm_slli_epi32(gbitab,2);
 668             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 669             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 670             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 671             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 672             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 673             Heps             = _mm256_mul_pd(gbeps,H);
 674             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 675             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 676             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 677
 678             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 679             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 680             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 681             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 682             fjptrA           = dvda+jnrA;
 683             fjptrB           = dvda+jnrB;
 684             fjptrC           = dvda+jnrC;
 685             fjptrD           = dvda+jnrD;
 686             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 687                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 688             velec            = _mm256_mul_pd(qq00,rinv00);
 689             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 690
 691             /* LENNARD-JONES DISPERSION/REPULSION */
 692
 693             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 694             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 695
 696             fscal            = _mm256_add_pd(felec,fvdw);
 697
 698             /* Calculate temporary vectorial force */
 699             tx               = _mm256_mul_pd(fscal,dx00);
 700             ty               = _mm256_mul_pd(fscal,dy00);
 701             tz               = _mm256_mul_pd(fscal,dz00);
 702
 703             /* Update vectorial force */
 704             fix0             = _mm256_add_pd(fix0,tx);
 705             fiy0             = _mm256_add_pd(fiy0,ty);
 706             fiz0             = _mm256_add_pd(fiz0,tz);
 707
 708             fjptrA             = f+j_coord_offsetA;
 709             fjptrB             = f+j_coord_offsetB;
 710             fjptrC             = f+j_coord_offsetC;
 711             fjptrD             = f+j_coord_offsetD;
 712             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 713
 714             /* Inner loop uses 63 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             /* Get j neighbor index, and coordinate index */
 721             jnrlistA         = jjnr[jidx];
 722             jnrlistB         = jjnr[jidx+1];
 723             jnrlistC         = jjnr[jidx+2];
 724             jnrlistD         = jjnr[jidx+3];
 725             /* Sign of each element will be negative for non-real atoms.
 726              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 727              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 728              */
 729             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 730
 731             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 732             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 733             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 734
 735             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 736             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 737             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 738             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 739             j_coord_offsetA  = DIM*jnrA;
 740             j_coord_offsetB  = DIM*jnrB;
 741             j_coord_offsetC  = DIM*jnrC;
 742             j_coord_offsetD  = DIM*jnrD;
 743
 744             /* load j atom coordinates */
 745             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 746                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 747                                                  &jx0,&jy0,&jz0);
 748
 749             /* Calculate displacement vector */
 750             dx00             = _mm256_sub_pd(ix0,jx0);
 751             dy00             = _mm256_sub_pd(iy0,jy0);
 752             dz00             = _mm256_sub_pd(iz0,jz0);
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 756
 757             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 758
 759             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 760
 761             /* Load parameters for j particles */
 762             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 763                                                                  charge+jnrC+0,charge+jnrD+0);
 764             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 765                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 766             vdwjidx0A        = 2*vdwtype[jnrA+0];
 767             vdwjidx0B        = 2*vdwtype[jnrB+0];
 768             vdwjidx0C        = 2*vdwtype[jnrC+0];
 769             vdwjidx0D        = 2*vdwtype[jnrD+0];
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             r00              = _mm256_mul_pd(rsq00,rinv00);
 776             r00              = _mm256_andnot_pd(dummy_mask,r00);
 777
 778             /* Compute parameters for interactions between i and j atoms */
 779             qq00             = _mm256_mul_pd(iq0,jq0);
 780             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 781                                             vdwioffsetptr0+vdwjidx0B,
 782                                             vdwioffsetptr0+vdwjidx0C,
 783                                             vdwioffsetptr0+vdwjidx0D,
 784                                             &c6_00,&c12_00);
 785
 786             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 787             isaprod          = _mm256_mul_pd(isai0,isaj0);
 788             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 789             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 790
 791             /* Calculate generalized born table index - this is a separate table from the normal one,
 792              * but we use the same procedure by multiplying r with scale and truncating to integer.
 793              */
 794             rt               = _mm256_mul_pd(r00,gbscale);
 795             gbitab           = _mm256_cvttpd_epi32(rt);
 796             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 797             gbitab           = _mm_slli_epi32(gbitab,2);
 798             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 799             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 800             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 801             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 802             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 803             Heps             = _mm256_mul_pd(gbeps,H);
 804             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 805             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 806             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 807
 808             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 809             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 810             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 811             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 812             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 813             /* 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. */
 814             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 815             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 816             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 817             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 818             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 819                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 820             velec            = _mm256_mul_pd(qq00,rinv00);
 821             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 822
 823             /* LENNARD-JONES DISPERSION/REPULSION */
 824
 825             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 826             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 827
 828             fscal            = _mm256_add_pd(felec,fvdw);
 829
 830             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 831
 832             /* Calculate temporary vectorial force */
 833             tx               = _mm256_mul_pd(fscal,dx00);
 834             ty               = _mm256_mul_pd(fscal,dy00);
 835             tz               = _mm256_mul_pd(fscal,dz00);
 836
 837             /* Update vectorial force */
 838             fix0             = _mm256_add_pd(fix0,tx);
 839             fiy0             = _mm256_add_pd(fiy0,ty);
 840             fiz0             = _mm256_add_pd(fiz0,tz);
 841
 842             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 843             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 844             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 845             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 846             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 847
 848             /* Inner loop uses 64 flops */
 849         }
 850
 851         /* End of innermost loop */
 852
 853         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 854                                                  f+i_coord_offset,fshift+i_shift_offset);
 855
 856         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 857         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 858
 859         /* Increment number of inner iterations */
 860         inneriter                  += j_index_end - j_index_start;
 861
 862         /* Outer loop uses 7 flops */
 863     }
 864
 865     /* Increment number of outer iterations */
 866     outeriter        += nri;
 867
 868     /* Update outer/inner flops */
 869
 870     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 871 }