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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  54  * Electrostatics interaction: GeneralizedBorn
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     __m128i          gbitab;
  94     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  95     __m256d          minushalf = _mm256_set1_pd(-0.5);
  96     real             *invsqrta,*dvda,*gbtab;
  97     int              nvdwtype;
  98     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 102     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 103     __m128i          vfitab;
 104     __m128i          ifour       = _mm_set1_epi32(4);
 105     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 106     real             *vftab;
 107     __m256d          dummy_mask,cutoff_mask;
 108     __m128           tmpmask0,tmpmask1;
 109     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 110     __m256d          one     = _mm256_set1_pd(1.0);
 111     __m256d          two     = _mm256_set1_pd(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm256_set1_pd(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     invsqrta         = fr->invsqrta;
 130     dvda             = fr->dvda;
 131     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 132     gbtab            = fr->gbtab.data;
 133     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = jnrC = jnrD = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139     j_coord_offsetC = 0;
 140     j_coord_offsetD = 0;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     for(iidx=0;iidx<4*DIM;iidx++)
 146     {
 147         scratch[iidx] = 0.0;
 148     }
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 166
 167         fix0             = _mm256_setzero_pd();
 168         fiy0             = _mm256_setzero_pd();
 169         fiz0             = _mm256_setzero_pd();
 170
 171         /* Load parameters for i particles */
 172         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 173         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 174         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm256_setzero_pd();
 178         vgbsum           = _mm256_setzero_pd();
 179         vvdwsum          = _mm256_setzero_pd();
 180         dvdasum          = _mm256_setzero_pd();
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 184         {
 185
 186             /* Get j neighbor index, and coordinate index */
 187             jnrA             = jjnr[jidx];
 188             jnrB             = jjnr[jidx+1];
 189             jnrC             = jjnr[jidx+2];
 190             jnrD             = jjnr[jidx+3];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193             j_coord_offsetC  = DIM*jnrC;
 194             j_coord_offsetD  = DIM*jnrD;
 195
 196             /* load j atom coordinates */
 197             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 199                                                  &jx0,&jy0,&jz0);
 200
 201             /* Calculate displacement vector */
 202             dx00             = _mm256_sub_pd(ix0,jx0);
 203             dy00             = _mm256_sub_pd(iy0,jy0);
 204             dz00             = _mm256_sub_pd(iz0,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 208
 209             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 210
 211             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 212
 213             /* Load parameters for j particles */
 214             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 215                                                                  charge+jnrC+0,charge+jnrD+0);
 216             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 217                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 218             vdwjidx0A        = 2*vdwtype[jnrA+0];
 219             vdwjidx0B        = 2*vdwtype[jnrB+0];
 220             vdwjidx0C        = 2*vdwtype[jnrC+0];
 221             vdwjidx0D        = 2*vdwtype[jnrD+0];
 222
 223             /**************************
 224              * CALCULATE INTERACTIONS *
 225              **************************/
 226
 227             r00              = _mm256_mul_pd(rsq00,rinv00);
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             qq00             = _mm256_mul_pd(iq0,jq0);
 231             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 232                                             vdwioffsetptr0+vdwjidx0B,
 233                                             vdwioffsetptr0+vdwjidx0C,
 234                                             vdwioffsetptr0+vdwjidx0D,
 235                                             &c6_00,&c12_00);
 236
 237             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 238             isaprod          = _mm256_mul_pd(isai0,isaj0);
 239             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 240             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 241
 242             /* Calculate generalized born table index - this is a separate table from the normal one,
 243              * but we use the same procedure by multiplying r with scale and truncating to integer.
 244              */
 245             rt               = _mm256_mul_pd(r00,gbscale);
 246             gbitab           = _mm256_cvttpd_epi32(rt);
 247             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 248             gbitab           = _mm_slli_epi32(gbitab,2);
 249             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 250             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 251             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 252             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 253             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 254             Heps             = _mm256_mul_pd(gbeps,H);
 255             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 256             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 257             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 258
 259             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 260             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 261             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 262             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 263             fjptrA           = dvda+jnrA;
 264             fjptrB           = dvda+jnrB;
 265             fjptrC           = dvda+jnrC;
 266             fjptrD           = dvda+jnrD;
 267             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 268                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 269             velec            = _mm256_mul_pd(qq00,rinv00);
 270             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 271
 272             /* LENNARD-JONES DISPERSION/REPULSION */
 273
 274             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 275             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 276             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 277             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 278             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velecsum         = _mm256_add_pd(velecsum,velec);
 282             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 283             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 284
 285             fscal            = _mm256_add_pd(felec,fvdw);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_pd(fscal,dx00);
 289             ty               = _mm256_mul_pd(fscal,dy00);
 290             tz               = _mm256_mul_pd(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm256_add_pd(fix0,tx);
 294             fiy0             = _mm256_add_pd(fiy0,ty);
 295             fiz0             = _mm256_add_pd(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 302
 303             /* Inner loop uses 70 flops */
 304         }
 305
 306         if(jidx<j_index_end)
 307         {
 308
 309             /* Get j neighbor index, and coordinate index */
 310             jnrlistA         = jjnr[jidx];
 311             jnrlistB         = jjnr[jidx+1];
 312             jnrlistC         = jjnr[jidx+2];
 313             jnrlistD         = jjnr[jidx+3];
 314             /* Sign of each element will be negative for non-real atoms.
 315              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 316              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 317              */
 318             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 319
 320             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 321             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 322             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 323
 324             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 325             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 326             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 327             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 328             j_coord_offsetA  = DIM*jnrA;
 329             j_coord_offsetB  = DIM*jnrB;
 330             j_coord_offsetC  = DIM*jnrC;
 331             j_coord_offsetD  = DIM*jnrD;
 332
 333             /* load j atom coordinates */
 334             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 335                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 336                                                  &jx0,&jy0,&jz0);
 337
 338             /* Calculate displacement vector */
 339             dx00             = _mm256_sub_pd(ix0,jx0);
 340             dy00             = _mm256_sub_pd(iy0,jy0);
 341             dz00             = _mm256_sub_pd(iz0,jz0);
 342
 343             /* Calculate squared distance and things based on it */
 344             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 345
 346             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 347
 348             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 349
 350             /* Load parameters for j particles */
 351             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 352                                                                  charge+jnrC+0,charge+jnrD+0);
 353             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 354                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 355             vdwjidx0A        = 2*vdwtype[jnrA+0];
 356             vdwjidx0B        = 2*vdwtype[jnrB+0];
 357             vdwjidx0C        = 2*vdwtype[jnrC+0];
 358             vdwjidx0D        = 2*vdwtype[jnrD+0];
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             r00              = _mm256_mul_pd(rsq00,rinv00);
 365             r00              = _mm256_andnot_pd(dummy_mask,r00);
 366
 367             /* Compute parameters for interactions between i and j atoms */
 368             qq00             = _mm256_mul_pd(iq0,jq0);
 369             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 370                                             vdwioffsetptr0+vdwjidx0B,
 371                                             vdwioffsetptr0+vdwjidx0C,
 372                                             vdwioffsetptr0+vdwjidx0D,
 373                                             &c6_00,&c12_00);
 374
 375             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 376             isaprod          = _mm256_mul_pd(isai0,isaj0);
 377             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 378             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 379
 380             /* Calculate generalized born table index - this is a separate table from the normal one,
 381              * but we use the same procedure by multiplying r with scale and truncating to integer.
 382              */
 383             rt               = _mm256_mul_pd(r00,gbscale);
 384             gbitab           = _mm256_cvttpd_epi32(rt);
 385             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 386             gbitab           = _mm_slli_epi32(gbitab,2);
 387             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 388             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 389             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 390             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 391             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 392             Heps             = _mm256_mul_pd(gbeps,H);
 393             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 394             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 395             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 396
 397             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 398             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 399             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 400             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 401             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 402             /* 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. */
 403             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 404             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 405             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 406             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 407             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 408                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 409             velec            = _mm256_mul_pd(qq00,rinv00);
 410             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 411
 412             /* LENNARD-JONES DISPERSION/REPULSION */
 413
 414             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 415             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 416             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 417             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 418             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm256_andnot_pd(dummy_mask,velec);
 422             velecsum         = _mm256_add_pd(velecsum,velec);
 423             vgb              = _mm256_andnot_pd(dummy_mask,vgb);
 424             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 425             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 426             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 427
 428             fscal            = _mm256_add_pd(felec,fvdw);
 429
 430             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm256_mul_pd(fscal,dx00);
 434             ty               = _mm256_mul_pd(fscal,dy00);
 435             tz               = _mm256_mul_pd(fscal,dz00);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm256_add_pd(fix0,tx);
 439             fiy0             = _mm256_add_pd(fiy0,ty);
 440             fiz0             = _mm256_add_pd(fiz0,tz);
 441
 442             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 443             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 444             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 445             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 446             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 447
 448             /* Inner loop uses 71 flops */
 449         }
 450
 451         /* End of innermost loop */
 452
 453         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 454                                                  f+i_coord_offset,fshift+i_shift_offset);
 455
 456         ggid                        = gid[iidx];
 457         /* Update potential energies */
 458         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 459         gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 460         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 461         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 462         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 463
 464         /* Increment number of inner iterations */
 465         inneriter                  += j_index_end - j_index_start;
 466
 467         /* Outer loop uses 10 flops */
 468     }
 469
 470     /* Increment number of outer iterations */
 471     outeriter        += nri;
 472
 473     /* Update outer/inner flops */
 474
 475     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
 476 }
 477 /*
 478  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 479  * Electrostatics interaction: GeneralizedBorn
 480  * VdW interaction:            LennardJones
 481  * Geometry:                   Particle-Particle
 482  * Calculate force/pot:        Force
 483  */
 484 void
 485 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 486                     (t_nblist                    * gmx_restrict       nlist,
 487                      rvec                        * gmx_restrict          xx,
 488                      rvec                        * gmx_restrict          ff,
 489                      t_forcerec                  * gmx_restrict          fr,
 490                      t_mdatoms                   * gmx_restrict     mdatoms,
 491                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 492                      t_nrnb                      * gmx_restrict        nrnb)
 493 {
 494     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 495      * just 0 for non-waters.
 496      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 497      * jnr indices corresponding to data put in the four positions in the SIMD register.
 498      */
 499     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 500     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 501     int              jnrA,jnrB,jnrC,jnrD;
 502     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 503     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 504     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 505     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 506     real             rcutoff_scalar;
 507     real             *shiftvec,*fshift,*x,*f;
 508     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 509     real             scratch[4*DIM];
 510     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 511     real *           vdwioffsetptr0;
 512     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 513     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 514     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 515     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 516     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 517     real             *charge;
 518     __m128i          gbitab;
 519     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 520     __m256d          minushalf = _mm256_set1_pd(-0.5);
 521     real             *invsqrta,*dvda,*gbtab;
 522     int              nvdwtype;
 523     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 524     int              *vdwtype;
 525     real             *vdwparam;
 526     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 527     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 528     __m128i          vfitab;
 529     __m128i          ifour       = _mm_set1_epi32(4);
 530     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 531     real             *vftab;
 532     __m256d          dummy_mask,cutoff_mask;
 533     __m128           tmpmask0,tmpmask1;
 534     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 535     __m256d          one     = _mm256_set1_pd(1.0);
 536     __m256d          two     = _mm256_set1_pd(2.0);
 537     x                = xx[0];
 538     f                = ff[0];
 539
 540     nri              = nlist->nri;
 541     iinr             = nlist->iinr;
 542     jindex           = nlist->jindex;
 543     jjnr             = nlist->jjnr;
 544     shiftidx         = nlist->shift;
 545     gid              = nlist->gid;
 546     shiftvec         = fr->shift_vec[0];
 547     fshift           = fr->fshift[0];
 548     facel            = _mm256_set1_pd(fr->epsfac);
 549     charge           = mdatoms->chargeA;
 550     nvdwtype         = fr->ntype;
 551     vdwparam         = fr->nbfp;
 552     vdwtype          = mdatoms->typeA;
 553
 554     invsqrta         = fr->invsqrta;
 555     dvda             = fr->dvda;
 556     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 557     gbtab            = fr->gbtab.data;
 558     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 559
 560     /* Avoid stupid compiler warnings */
 561     jnrA = jnrB = jnrC = jnrD = 0;
 562     j_coord_offsetA = 0;
 563     j_coord_offsetB = 0;
 564     j_coord_offsetC = 0;
 565     j_coord_offsetD = 0;
 566
 567     outeriter        = 0;
 568     inneriter        = 0;
 569
 570     for(iidx=0;iidx<4*DIM;iidx++)
 571     {
 572         scratch[iidx] = 0.0;
 573     }
 574
 575     /* Start outer loop over neighborlists */
 576     for(iidx=0; iidx<nri; iidx++)
 577     {
 578         /* Load shift vector for this list */
 579         i_shift_offset   = DIM*shiftidx[iidx];
 580
 581         /* Load limits for loop over neighbors */
 582         j_index_start    = jindex[iidx];
 583         j_index_end      = jindex[iidx+1];
 584
 585         /* Get outer coordinate index */
 586         inr              = iinr[iidx];
 587         i_coord_offset   = DIM*inr;
 588
 589         /* Load i particle coords and add shift vector */
 590         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 591
 592         fix0             = _mm256_setzero_pd();
 593         fiy0             = _mm256_setzero_pd();
 594         fiz0             = _mm256_setzero_pd();
 595
 596         /* Load parameters for i particles */
 597         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 598         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 599         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 600
 601         dvdasum          = _mm256_setzero_pd();
 602
 603         /* Start inner kernel loop */
 604         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 605         {
 606
 607             /* Get j neighbor index, and coordinate index */
 608             jnrA             = jjnr[jidx];
 609             jnrB             = jjnr[jidx+1];
 610             jnrC             = jjnr[jidx+2];
 611             jnrD             = jjnr[jidx+3];
 612             j_coord_offsetA  = DIM*jnrA;
 613             j_coord_offsetB  = DIM*jnrB;
 614             j_coord_offsetC  = DIM*jnrC;
 615             j_coord_offsetD  = DIM*jnrD;
 616
 617             /* load j atom coordinates */
 618             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 619                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 620                                                  &jx0,&jy0,&jz0);
 621
 622             /* Calculate displacement vector */
 623             dx00             = _mm256_sub_pd(ix0,jx0);
 624             dy00             = _mm256_sub_pd(iy0,jy0);
 625             dz00             = _mm256_sub_pd(iz0,jz0);
 626
 627             /* Calculate squared distance and things based on it */
 628             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 629
 630             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 631
 632             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 633
 634             /* Load parameters for j particles */
 635             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 636                                                                  charge+jnrC+0,charge+jnrD+0);
 637             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 638                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 639             vdwjidx0A        = 2*vdwtype[jnrA+0];
 640             vdwjidx0B        = 2*vdwtype[jnrB+0];
 641             vdwjidx0C        = 2*vdwtype[jnrC+0];
 642             vdwjidx0D        = 2*vdwtype[jnrD+0];
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             r00              = _mm256_mul_pd(rsq00,rinv00);
 649
 650             /* Compute parameters for interactions between i and j atoms */
 651             qq00             = _mm256_mul_pd(iq0,jq0);
 652             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 653                                             vdwioffsetptr0+vdwjidx0B,
 654                                             vdwioffsetptr0+vdwjidx0C,
 655                                             vdwioffsetptr0+vdwjidx0D,
 656                                             &c6_00,&c12_00);
 657
 658             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 659             isaprod          = _mm256_mul_pd(isai0,isaj0);
 660             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 661             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 662
 663             /* Calculate generalized born table index - this is a separate table from the normal one,
 664              * but we use the same procedure by multiplying r with scale and truncating to integer.
 665              */
 666             rt               = _mm256_mul_pd(r00,gbscale);
 667             gbitab           = _mm256_cvttpd_epi32(rt);
 668             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 669             gbitab           = _mm_slli_epi32(gbitab,2);
 670             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 671             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 672             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 673             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 674             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 675             Heps             = _mm256_mul_pd(gbeps,H);
 676             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 677             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 678             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 679
 680             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 681             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 682             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 683             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 684             fjptrA           = dvda+jnrA;
 685             fjptrB           = dvda+jnrB;
 686             fjptrC           = dvda+jnrC;
 687             fjptrD           = dvda+jnrD;
 688             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 689                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 690             velec            = _mm256_mul_pd(qq00,rinv00);
 691             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 692
 693             /* LENNARD-JONES DISPERSION/REPULSION */
 694
 695             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 696             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 697
 698             fscal            = _mm256_add_pd(felec,fvdw);
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm256_mul_pd(fscal,dx00);
 702             ty               = _mm256_mul_pd(fscal,dy00);
 703             tz               = _mm256_mul_pd(fscal,dz00);
 704
 705             /* Update vectorial force */
 706             fix0             = _mm256_add_pd(fix0,tx);
 707             fiy0             = _mm256_add_pd(fiy0,ty);
 708             fiz0             = _mm256_add_pd(fiz0,tz);
 709
 710             fjptrA             = f+j_coord_offsetA;
 711             fjptrB             = f+j_coord_offsetB;
 712             fjptrC             = f+j_coord_offsetC;
 713             fjptrD             = f+j_coord_offsetD;
 714             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 715
 716             /* Inner loop uses 63 flops */
 717         }
 718
 719         if(jidx<j_index_end)
 720         {
 721
 722             /* Get j neighbor index, and coordinate index */
 723             jnrlistA         = jjnr[jidx];
 724             jnrlistB         = jjnr[jidx+1];
 725             jnrlistC         = jjnr[jidx+2];
 726             jnrlistD         = jjnr[jidx+3];
 727             /* Sign of each element will be negative for non-real atoms.
 728              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 729              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 730              */
 731             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 732
 733             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 734             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 735             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 736
 737             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 738             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 739             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 740             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 741             j_coord_offsetA  = DIM*jnrA;
 742             j_coord_offsetB  = DIM*jnrB;
 743             j_coord_offsetC  = DIM*jnrC;
 744             j_coord_offsetD  = DIM*jnrD;
 745
 746             /* load j atom coordinates */
 747             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 748                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 749                                                  &jx0,&jy0,&jz0);
 750
 751             /* Calculate displacement vector */
 752             dx00             = _mm256_sub_pd(ix0,jx0);
 753             dy00             = _mm256_sub_pd(iy0,jy0);
 754             dz00             = _mm256_sub_pd(iz0,jz0);
 755
 756             /* Calculate squared distance and things based on it */
 757             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 758
 759             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 760
 761             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 762
 763             /* Load parameters for j particles */
 764             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 765                                                                  charge+jnrC+0,charge+jnrD+0);
 766             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 767                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 768             vdwjidx0A        = 2*vdwtype[jnrA+0];
 769             vdwjidx0B        = 2*vdwtype[jnrB+0];
 770             vdwjidx0C        = 2*vdwtype[jnrC+0];
 771             vdwjidx0D        = 2*vdwtype[jnrD+0];
 772
 773             /**************************
 774              * CALCULATE INTERACTIONS *
 775              **************************/
 776
 777             r00              = _mm256_mul_pd(rsq00,rinv00);
 778             r00              = _mm256_andnot_pd(dummy_mask,r00);
 779
 780             /* Compute parameters for interactions between i and j atoms */
 781             qq00             = _mm256_mul_pd(iq0,jq0);
 782             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 783                                             vdwioffsetptr0+vdwjidx0B,
 784                                             vdwioffsetptr0+vdwjidx0C,
 785                                             vdwioffsetptr0+vdwjidx0D,
 786                                             &c6_00,&c12_00);
 787
 788             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 789             isaprod          = _mm256_mul_pd(isai0,isaj0);
 790             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 791             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 792
 793             /* Calculate generalized born table index - this is a separate table from the normal one,
 794              * but we use the same procedure by multiplying r with scale and truncating to integer.
 795              */
 796             rt               = _mm256_mul_pd(r00,gbscale);
 797             gbitab           = _mm256_cvttpd_epi32(rt);
 798             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 799             gbitab           = _mm_slli_epi32(gbitab,2);
 800             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 801             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 802             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 803             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 804             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 805             Heps             = _mm256_mul_pd(gbeps,H);
 806             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 807             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 808             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 809
 810             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 811             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 812             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 813             dvdatmp          = _mm256_andnot_pd(dummy_mask,dvdatmp);
 814             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 815             /* 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. */
 816             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 817             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 818             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 819             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 820             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 821                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 822             velec            = _mm256_mul_pd(qq00,rinv00);
 823             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 824
 825             /* LENNARD-JONES DISPERSION/REPULSION */
 826
 827             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 828             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 829
 830             fscal            = _mm256_add_pd(felec,fvdw);
 831
 832             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 833
 834             /* Calculate temporary vectorial force */
 835             tx               = _mm256_mul_pd(fscal,dx00);
 836             ty               = _mm256_mul_pd(fscal,dy00);
 837             tz               = _mm256_mul_pd(fscal,dz00);
 838
 839             /* Update vectorial force */
 840             fix0             = _mm256_add_pd(fix0,tx);
 841             fiy0             = _mm256_add_pd(fiy0,ty);
 842             fiz0             = _mm256_add_pd(fiz0,tz);
 843
 844             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 845             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 846             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 847             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 848             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 849
 850             /* Inner loop uses 64 flops */
 851         }
 852
 853         /* End of innermost loop */
 854
 855         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 856                                                  f+i_coord_offset,fshift+i_shift_offset);
 857
 858         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 859         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 860
 861         /* Increment number of inner iterations */
 862         inneriter                  += j_index_end - j_index_start;
 863
 864         /* Outer loop uses 7 flops */
 865     }
 866
 867     /* Increment number of outer iterations */
 868     outeriter        += nri;
 869
 870     /* Update outer/inner flops */
 871
 872     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 873 }