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

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  38  * Electrostatics interaction: GeneralizedBorn
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  73     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     __m128i          gbitab;
  78     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  79     __m256d          minushalf = _mm256_set1_pd(-0.5);
  80     real             *invsqrta,*dvda,*gbtab;
  81     int              nvdwtype;
  82     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  83     int              *vdwtype;
  84     real             *vdwparam;
  85     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  86     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  87     __m128i          vfitab;
  88     __m128i          ifour       = _mm_set1_epi32(4);
  89     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  90     real             *vftab;
  91     __m256d          dummy_mask,cutoff_mask;
  92     __m128           tmpmask0,tmpmask1;
  93     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  94     __m256d          one     = _mm256_set1_pd(1.0);
  95     __m256d          two     = _mm256_set1_pd(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm256_set1_pd(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     invsqrta         = fr->invsqrta;
 114     dvda             = fr->dvda;
 115     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 116     gbtab            = fr->gbtab.data;
 117     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = jnrC = jnrD = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123     j_coord_offsetC = 0;
 124     j_coord_offsetD = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     for(iidx=0;iidx<4*DIM;iidx++)
 130     {
 131         scratch[iidx] = 0.0;
 132     }
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 150
 151         fix0             = _mm256_setzero_pd();
 152         fiy0             = _mm256_setzero_pd();
 153         fiz0             = _mm256_setzero_pd();
 154
 155         /* Load parameters for i particles */
 156         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 157         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 158         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 159
 160         /* Reset potential sums */
 161         velecsum         = _mm256_setzero_pd();
 162         vgbsum           = _mm256_setzero_pd();
 163         vvdwsum          = _mm256_setzero_pd();
 164         dvdasum          = _mm256_setzero_pd();
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 168         {
 169
 170             /* Get j neighbor index, and coordinate index */
 171             jnrA             = jjnr[jidx];
 172             jnrB             = jjnr[jidx+1];
 173             jnrC             = jjnr[jidx+2];
 174             jnrD             = jjnr[jidx+3];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179
 180             /* load j atom coordinates */
 181             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 183                                                  &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm256_sub_pd(ix0,jx0);
 187             dy00             = _mm256_sub_pd(iy0,jy0);
 188             dz00             = _mm256_sub_pd(iz0,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 192
 193             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 194
 195             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 196
 197             /* Load parameters for j particles */
 198             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 199                                                                  charge+jnrC+0,charge+jnrD+0);
 200             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 201                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 202             vdwjidx0A        = 2*vdwtype[jnrA+0];
 203             vdwjidx0B        = 2*vdwtype[jnrB+0];
 204             vdwjidx0C        = 2*vdwtype[jnrC+0];
 205             vdwjidx0D        = 2*vdwtype[jnrD+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             r00              = _mm256_mul_pd(rsq00,rinv00);
 212
 213             /* Compute parameters for interactions between i and j atoms */
 214             qq00             = _mm256_mul_pd(iq0,jq0);
 215             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 216                                             vdwioffsetptr0+vdwjidx0B,
 217                                             vdwioffsetptr0+vdwjidx0C,
 218                                             vdwioffsetptr0+vdwjidx0D,
 219                                             &c6_00,&c12_00);
 220
 221             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 222             isaprod          = _mm256_mul_pd(isai0,isaj0);
 223             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 224             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 225
 226             /* Calculate generalized born table index - this is a separate table from the normal one,
 227              * but we use the same procedure by multiplying r with scale and truncating to integer.
 228              */
 229             rt               = _mm256_mul_pd(r00,gbscale);
 230             gbitab           = _mm256_cvttpd_epi32(rt);
 231             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 232             gbitab           = _mm_slli_epi32(gbitab,2);
 233             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 234             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 235             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 236             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 237             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 238             Heps             = _mm256_mul_pd(gbeps,H);
 239             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 240             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 241             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 242
 243             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 244             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 245             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 246             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 247             fjptrA           = dvda+jnrA;
 248             fjptrB           = dvda+jnrB;
 249             fjptrC           = dvda+jnrC;
 250             fjptrD           = dvda+jnrD;
 251             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 252                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 253             velec            = _mm256_mul_pd(qq00,rinv00);
 254             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 255
 256             /* LENNARD-JONES DISPERSION/REPULSION */
 257
 258             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 259             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 260             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 261             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 262             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 263
 264             /* Update potential sum for this i atom from the interaction with this j atom. */
 265             velecsum         = _mm256_add_pd(velecsum,velec);
 266             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 267             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 268
 269             fscal            = _mm256_add_pd(felec,fvdw);
 270
 271             /* Calculate temporary vectorial force */
 272             tx               = _mm256_mul_pd(fscal,dx00);
 273             ty               = _mm256_mul_pd(fscal,dy00);
 274             tz               = _mm256_mul_pd(fscal,dz00);
 275
 276             /* Update vectorial force */
 277             fix0             = _mm256_add_pd(fix0,tx);
 278             fiy0             = _mm256_add_pd(fiy0,ty);
 279             fiz0             = _mm256_add_pd(fiz0,tz);
 280
 281             fjptrA             = f+j_coord_offsetA;
 282             fjptrB             = f+j_coord_offsetB;
 283             fjptrC             = f+j_coord_offsetC;
 284             fjptrD             = f+j_coord_offsetD;
 285             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 286
 287             /* Inner loop uses 70 flops */
 288         }
 289
 290         if(jidx<j_index_end)
 291         {
 292
 293             /* Get j neighbor index, and coordinate index */
 294             jnrlistA         = jjnr[jidx];
 295             jnrlistB         = jjnr[jidx+1];
 296             jnrlistC         = jjnr[jidx+2];
 297             jnrlistD         = jjnr[jidx+3];
 298             /* Sign of each element will be negative for non-real atoms.
 299              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 300              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 301              */
 302             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 303
 304             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 305             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 306             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 307
 308             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 309             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 310             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 311             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 312             j_coord_offsetA  = DIM*jnrA;
 313             j_coord_offsetB  = DIM*jnrB;
 314             j_coord_offsetC  = DIM*jnrC;
 315             j_coord_offsetD  = DIM*jnrD;
 316
 317             /* load j atom coordinates */
 318             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 319                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 320                                                  &jx0,&jy0,&jz0);
 321
 322             /* Calculate displacement vector */
 323             dx00             = _mm256_sub_pd(ix0,jx0);
 324             dy00             = _mm256_sub_pd(iy0,jy0);
 325             dz00             = _mm256_sub_pd(iz0,jz0);
 326
 327             /* Calculate squared distance and things based on it */
 328             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 329
 330             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 331
 332             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 333
 334             /* Load parameters for j particles */
 335             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 336                                                                  charge+jnrC+0,charge+jnrD+0);
 337             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 338                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 339             vdwjidx0A        = 2*vdwtype[jnrA+0];
 340             vdwjidx0B        = 2*vdwtype[jnrB+0];
 341             vdwjidx0C        = 2*vdwtype[jnrC+0];
 342             vdwjidx0D        = 2*vdwtype[jnrD+0];
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             r00              = _mm256_mul_pd(rsq00,rinv00);
 349             r00              = _mm256_andnot_pd(dummy_mask,r00);
 350
 351             /* Compute parameters for interactions between i and j atoms */
 352             qq00             = _mm256_mul_pd(iq0,jq0);
 353             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 354                                             vdwioffsetptr0+vdwjidx0B,
 355                                             vdwioffsetptr0+vdwjidx0C,
 356                                             vdwioffsetptr0+vdwjidx0D,
 357                                             &c6_00,&c12_00);
 358
 359             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 360             isaprod          = _mm256_mul_pd(isai0,isaj0);
 361             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 362             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 363
 364             /* Calculate generalized born table index - this is a separate table from the normal one,
 365              * but we use the same procedure by multiplying r with scale and truncating to integer.
 366              */
 367             rt               = _mm256_mul_pd(r00,gbscale);
 368             gbitab           = _mm256_cvttpd_epi32(rt);
 369             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 370             gbitab           = _mm_slli_epi32(gbitab,2);
 371             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 372             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 373             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 374             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 375             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 376             Heps             = _mm256_mul_pd(gbeps,H);
 377             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 378             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 379             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 380
 381             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 382             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 383             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 384             dvdatmp          = _mm256_andnot_ps(dummy_mask,dvdatmp);
 385             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 386             /* 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. */
 387             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 388             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 389             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 390             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 391             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 392                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 393             velec            = _mm256_mul_pd(qq00,rinv00);
 394             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 395
 396             /* LENNARD-JONES DISPERSION/REPULSION */
 397
 398             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 399             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 400             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 401             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 402             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velec            = _mm256_andnot_pd(dummy_mask,velec);
 406             velecsum         = _mm256_add_pd(velecsum,velec);
 407             vgb              = _mm256_andnot_pd(dummy_mask,vgb);
 408             vgbsum           = _mm256_add_pd(vgbsum,vgb);
 409             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 410             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 411
 412             fscal            = _mm256_add_pd(felec,fvdw);
 413
 414             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = _mm256_mul_pd(fscal,dx00);
 418             ty               = _mm256_mul_pd(fscal,dy00);
 419             tz               = _mm256_mul_pd(fscal,dz00);
 420
 421             /* Update vectorial force */
 422             fix0             = _mm256_add_pd(fix0,tx);
 423             fiy0             = _mm256_add_pd(fiy0,ty);
 424             fiz0             = _mm256_add_pd(fiz0,tz);
 425
 426             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 427             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 428             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 429             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 430             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 431
 432             /* Inner loop uses 71 flops */
 433         }
 434
 435         /* End of innermost loop */
 436
 437         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 438                                                  f+i_coord_offset,fshift+i_shift_offset);
 439
 440         ggid                        = gid[iidx];
 441         /* Update potential energies */
 442         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 443         gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 444         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 445         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 446         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 447
 448         /* Increment number of inner iterations */
 449         inneriter                  += j_index_end - j_index_start;
 450
 451         /* Outer loop uses 10 flops */
 452     }
 453
 454     /* Increment number of outer iterations */
 455     outeriter        += nri;
 456
 457     /* Update outer/inner flops */
 458
 459     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
 460 }
 461 /*
 462  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 463  * Electrostatics interaction: GeneralizedBorn
 464  * VdW interaction:            LennardJones
 465  * Geometry:                   Particle-Particle
 466  * Calculate force/pot:        Force
 467  */
 468 void
 469 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_256_double
 470                     (t_nblist * gmx_restrict                nlist,
 471                      rvec * gmx_restrict                    xx,
 472                      rvec * gmx_restrict                    ff,
 473                      t_forcerec * gmx_restrict              fr,
 474                      t_mdatoms * gmx_restrict               mdatoms,
 475                      nb_kernel_data_t * gmx_restrict        kernel_data,
 476                      t_nrnb * gmx_restrict                  nrnb)
 477 {
 478     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 479      * just 0 for non-waters.
 480      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 481      * jnr indices corresponding to data put in the four positions in the SIMD register.
 482      */
 483     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 484     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 485     int              jnrA,jnrB,jnrC,jnrD;
 486     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 487     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 488     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 489     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 490     real             rcutoff_scalar;
 491     real             *shiftvec,*fshift,*x,*f;
 492     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 493     real             scratch[4*DIM];
 494     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 495     real *           vdwioffsetptr0;
 496     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 497     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 498     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 499     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 500     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 501     real             *charge;
 502     __m128i          gbitab;
 503     __m256d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 504     __m256d          minushalf = _mm256_set1_pd(-0.5);
 505     real             *invsqrta,*dvda,*gbtab;
 506     int              nvdwtype;
 507     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 508     int              *vdwtype;
 509     real             *vdwparam;
 510     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 511     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 512     __m128i          vfitab;
 513     __m128i          ifour       = _mm_set1_epi32(4);
 514     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 515     real             *vftab;
 516     __m256d          dummy_mask,cutoff_mask;
 517     __m128           tmpmask0,tmpmask1;
 518     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 519     __m256d          one     = _mm256_set1_pd(1.0);
 520     __m256d          two     = _mm256_set1_pd(2.0);
 521     x                = xx[0];
 522     f                = ff[0];
 523
 524     nri              = nlist->nri;
 525     iinr             = nlist->iinr;
 526     jindex           = nlist->jindex;
 527     jjnr             = nlist->jjnr;
 528     shiftidx         = nlist->shift;
 529     gid              = nlist->gid;
 530     shiftvec         = fr->shift_vec[0];
 531     fshift           = fr->fshift[0];
 532     facel            = _mm256_set1_pd(fr->epsfac);
 533     charge           = mdatoms->chargeA;
 534     nvdwtype         = fr->ntype;
 535     vdwparam         = fr->nbfp;
 536     vdwtype          = mdatoms->typeA;
 537
 538     invsqrta         = fr->invsqrta;
 539     dvda             = fr->dvda;
 540     gbtabscale       = _mm256_set1_pd(fr->gbtab.scale);
 541     gbtab            = fr->gbtab.data;
 542     gbinvepsdiff     = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 543
 544     /* Avoid stupid compiler warnings */
 545     jnrA = jnrB = jnrC = jnrD = 0;
 546     j_coord_offsetA = 0;
 547     j_coord_offsetB = 0;
 548     j_coord_offsetC = 0;
 549     j_coord_offsetD = 0;
 550
 551     outeriter        = 0;
 552     inneriter        = 0;
 553
 554     for(iidx=0;iidx<4*DIM;iidx++)
 555     {
 556         scratch[iidx] = 0.0;
 557     }
 558
 559     /* Start outer loop over neighborlists */
 560     for(iidx=0; iidx<nri; iidx++)
 561     {
 562         /* Load shift vector for this list */
 563         i_shift_offset   = DIM*shiftidx[iidx];
 564
 565         /* Load limits for loop over neighbors */
 566         j_index_start    = jindex[iidx];
 567         j_index_end      = jindex[iidx+1];
 568
 569         /* Get outer coordinate index */
 570         inr              = iinr[iidx];
 571         i_coord_offset   = DIM*inr;
 572
 573         /* Load i particle coords and add shift vector */
 574         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 575
 576         fix0             = _mm256_setzero_pd();
 577         fiy0             = _mm256_setzero_pd();
 578         fiz0             = _mm256_setzero_pd();
 579
 580         /* Load parameters for i particles */
 581         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 582         isai0            = _mm256_set1_pd(invsqrta[inr+0]);
 583         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 584
 585         dvdasum          = _mm256_setzero_pd();
 586
 587         /* Start inner kernel loop */
 588         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 589         {
 590
 591             /* Get j neighbor index, and coordinate index */
 592             jnrA             = jjnr[jidx];
 593             jnrB             = jjnr[jidx+1];
 594             jnrC             = jjnr[jidx+2];
 595             jnrD             = jjnr[jidx+3];
 596             j_coord_offsetA  = DIM*jnrA;
 597             j_coord_offsetB  = DIM*jnrB;
 598             j_coord_offsetC  = DIM*jnrC;
 599             j_coord_offsetD  = DIM*jnrD;
 600
 601             /* load j atom coordinates */
 602             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 603                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 604                                                  &jx0,&jy0,&jz0);
 605
 606             /* Calculate displacement vector */
 607             dx00             = _mm256_sub_pd(ix0,jx0);
 608             dy00             = _mm256_sub_pd(iy0,jy0);
 609             dz00             = _mm256_sub_pd(iz0,jz0);
 610
 611             /* Calculate squared distance and things based on it */
 612             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 613
 614             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 615
 616             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 617
 618             /* Load parameters for j particles */
 619             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 620                                                                  charge+jnrC+0,charge+jnrD+0);
 621             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 622                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 623             vdwjidx0A        = 2*vdwtype[jnrA+0];
 624             vdwjidx0B        = 2*vdwtype[jnrB+0];
 625             vdwjidx0C        = 2*vdwtype[jnrC+0];
 626             vdwjidx0D        = 2*vdwtype[jnrD+0];
 627
 628             /**************************
 629              * CALCULATE INTERACTIONS *
 630              **************************/
 631
 632             r00              = _mm256_mul_pd(rsq00,rinv00);
 633
 634             /* Compute parameters for interactions between i and j atoms */
 635             qq00             = _mm256_mul_pd(iq0,jq0);
 636             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 637                                             vdwioffsetptr0+vdwjidx0B,
 638                                             vdwioffsetptr0+vdwjidx0C,
 639                                             vdwioffsetptr0+vdwjidx0D,
 640                                             &c6_00,&c12_00);
 641
 642             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 643             isaprod          = _mm256_mul_pd(isai0,isaj0);
 644             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 645             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 646
 647             /* Calculate generalized born table index - this is a separate table from the normal one,
 648              * but we use the same procedure by multiplying r with scale and truncating to integer.
 649              */
 650             rt               = _mm256_mul_pd(r00,gbscale);
 651             gbitab           = _mm256_cvttpd_epi32(rt);
 652             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 653             gbitab           = _mm_slli_epi32(gbitab,2);
 654             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 655             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 656             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 657             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 658             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 659             Heps             = _mm256_mul_pd(gbeps,H);
 660             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 661             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 662             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 663
 664             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 665             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 666             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 667             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 668             fjptrA           = dvda+jnrA;
 669             fjptrB           = dvda+jnrB;
 670             fjptrC           = dvda+jnrC;
 671             fjptrD           = dvda+jnrD;
 672             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 673                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 674             velec            = _mm256_mul_pd(qq00,rinv00);
 675             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 676
 677             /* LENNARD-JONES DISPERSION/REPULSION */
 678
 679             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 680             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 681
 682             fscal            = _mm256_add_pd(felec,fvdw);
 683
 684             /* Calculate temporary vectorial force */
 685             tx               = _mm256_mul_pd(fscal,dx00);
 686             ty               = _mm256_mul_pd(fscal,dy00);
 687             tz               = _mm256_mul_pd(fscal,dz00);
 688
 689             /* Update vectorial force */
 690             fix0             = _mm256_add_pd(fix0,tx);
 691             fiy0             = _mm256_add_pd(fiy0,ty);
 692             fiz0             = _mm256_add_pd(fiz0,tz);
 693
 694             fjptrA             = f+j_coord_offsetA;
 695             fjptrB             = f+j_coord_offsetB;
 696             fjptrC             = f+j_coord_offsetC;
 697             fjptrD             = f+j_coord_offsetD;
 698             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 699
 700             /* Inner loop uses 63 flops */
 701         }
 702
 703         if(jidx<j_index_end)
 704         {
 705
 706             /* Get j neighbor index, and coordinate index */
 707             jnrlistA         = jjnr[jidx];
 708             jnrlistB         = jjnr[jidx+1];
 709             jnrlistC         = jjnr[jidx+2];
 710             jnrlistD         = jjnr[jidx+3];
 711             /* Sign of each element will be negative for non-real atoms.
 712              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 713              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 714              */
 715             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 716
 717             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 718             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 719             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 720
 721             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 722             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 723             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 724             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 725             j_coord_offsetA  = DIM*jnrA;
 726             j_coord_offsetB  = DIM*jnrB;
 727             j_coord_offsetC  = DIM*jnrC;
 728             j_coord_offsetD  = DIM*jnrD;
 729
 730             /* load j atom coordinates */
 731             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 732                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 733                                                  &jx0,&jy0,&jz0);
 734
 735             /* Calculate displacement vector */
 736             dx00             = _mm256_sub_pd(ix0,jx0);
 737             dy00             = _mm256_sub_pd(iy0,jy0);
 738             dz00             = _mm256_sub_pd(iz0,jz0);
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 742
 743             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 744
 745             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 746
 747             /* Load parameters for j particles */
 748             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 749                                                                  charge+jnrC+0,charge+jnrD+0);
 750             isaj0            = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
 751                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0);
 752             vdwjidx0A        = 2*vdwtype[jnrA+0];
 753             vdwjidx0B        = 2*vdwtype[jnrB+0];
 754             vdwjidx0C        = 2*vdwtype[jnrC+0];
 755             vdwjidx0D        = 2*vdwtype[jnrD+0];
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             r00              = _mm256_mul_pd(rsq00,rinv00);
 762             r00              = _mm256_andnot_pd(dummy_mask,r00);
 763
 764             /* Compute parameters for interactions between i and j atoms */
 765             qq00             = _mm256_mul_pd(iq0,jq0);
 766             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 767                                             vdwioffsetptr0+vdwjidx0B,
 768                                             vdwioffsetptr0+vdwjidx0C,
 769                                             vdwioffsetptr0+vdwjidx0D,
 770                                             &c6_00,&c12_00);
 771
 772             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 773             isaprod          = _mm256_mul_pd(isai0,isaj0);
 774             gbqqfactor       = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
 775             gbscale          = _mm256_mul_pd(isaprod,gbtabscale);
 776
 777             /* Calculate generalized born table index - this is a separate table from the normal one,
 778              * but we use the same procedure by multiplying r with scale and truncating to integer.
 779              */
 780             rt               = _mm256_mul_pd(r00,gbscale);
 781             gbitab           = _mm256_cvttpd_epi32(rt);
 782             gbeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 783             gbitab           = _mm_slli_epi32(gbitab,2);
 784             Y                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 785             F                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 786             G                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
 787             H                = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
 788             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 789             Heps             = _mm256_mul_pd(gbeps,H);
 790             Fp               = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
 791             VV               = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
 792             vgb              = _mm256_mul_pd(gbqqfactor,VV);
 793
 794             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 795             fgb              = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
 796             dvdatmp          = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
 797             dvdatmp          = _mm256_andnot_ps(dummy_mask,dvdatmp);
 798             dvdasum          = _mm256_add_pd(dvdasum,dvdatmp);
 799             /* 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. */
 800             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 801             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 802             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 803             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 804             gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 805                                                  _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
 806             velec            = _mm256_mul_pd(qq00,rinv00);
 807             felec            = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
 808
 809             /* LENNARD-JONES DISPERSION/REPULSION */
 810
 811             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 812             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 813
 814             fscal            = _mm256_add_pd(felec,fvdw);
 815
 816             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 817
 818             /* Calculate temporary vectorial force */
 819             tx               = _mm256_mul_pd(fscal,dx00);
 820             ty               = _mm256_mul_pd(fscal,dy00);
 821             tz               = _mm256_mul_pd(fscal,dz00);
 822
 823             /* Update vectorial force */
 824             fix0             = _mm256_add_pd(fix0,tx);
 825             fiy0             = _mm256_add_pd(fiy0,ty);
 826             fiz0             = _mm256_add_pd(fiz0,tz);
 827
 828             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 829             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 830             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 831             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 832             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 833
 834             /* Inner loop uses 64 flops */
 835         }
 836
 837         /* End of innermost loop */
 838
 839         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 840                                                  f+i_coord_offset,fshift+i_shift_offset);
 841
 842         dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
 843         gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
 844
 845         /* Increment number of inner iterations */
 846         inneriter                  += j_index_end - j_index_start;
 847
 848         /* Outer loop uses 7 flops */
 849     }
 850
 851     /* Increment number of outer iterations */
 852     outeriter        += nri;
 853
 854     /* Update outer/inner flops */
 855
 856     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 857 }