src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCoul_VdwLJ_GeomW3P1_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_avx_256_double
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_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     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  97     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 104     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 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     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 130     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 131     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 132     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = jnrC = jnrD = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138     j_coord_offsetC = 0;
 139     j_coord_offsetD = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     for(iidx=0;iidx<4*DIM;iidx++)
 145     {
 146         scratch[iidx] = 0.0;
 147     }
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 166
 167         fix0             = _mm256_setzero_pd();
 168         fiy0             = _mm256_setzero_pd();
 169         fiz0             = _mm256_setzero_pd();
 170         fix1             = _mm256_setzero_pd();
 171         fiy1             = _mm256_setzero_pd();
 172         fiz1             = _mm256_setzero_pd();
 173         fix2             = _mm256_setzero_pd();
 174         fiy2             = _mm256_setzero_pd();
 175         fiz2             = _mm256_setzero_pd();
 176
 177         /* Reset potential sums */
 178         velecsum         = _mm256_setzero_pd();
 179         vvdwsum          = _mm256_setzero_pd();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             jnrC             = jjnr[jidx+2];
 189             jnrD             = jjnr[jidx+3];
 190             j_coord_offsetA  = DIM*jnrA;
 191             j_coord_offsetB  = DIM*jnrB;
 192             j_coord_offsetC  = DIM*jnrC;
 193             j_coord_offsetD  = DIM*jnrD;
 194
 195             /* load j atom coordinates */
 196             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 197                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 198                                                  &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm256_sub_pd(ix0,jx0);
 202             dy00             = _mm256_sub_pd(iy0,jy0);
 203             dz00             = _mm256_sub_pd(iz0,jz0);
 204             dx10             = _mm256_sub_pd(ix1,jx0);
 205             dy10             = _mm256_sub_pd(iy1,jy0);
 206             dz10             = _mm256_sub_pd(iz1,jz0);
 207             dx20             = _mm256_sub_pd(ix2,jx0);
 208             dy20             = _mm256_sub_pd(iy2,jy0);
 209             dz20             = _mm256_sub_pd(iz2,jz0);
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 213             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 214             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 215
 216             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 217             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 218             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 219
 220             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 221             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 222             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 223
 224             /* Load parameters for j particles */
 225             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 226                                                                  charge+jnrC+0,charge+jnrD+0);
 227             vdwjidx0A        = 2*vdwtype[jnrA+0];
 228             vdwjidx0B        = 2*vdwtype[jnrB+0];
 229             vdwjidx0C        = 2*vdwtype[jnrC+0];
 230             vdwjidx0D        = 2*vdwtype[jnrD+0];
 231
 232             fjx0             = _mm256_setzero_pd();
 233             fjy0             = _mm256_setzero_pd();
 234             fjz0             = _mm256_setzero_pd();
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             /* Compute parameters for interactions between i and j atoms */
 241             qq00             = _mm256_mul_pd(iq0,jq0);
 242             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 243                                             vdwioffsetptr0+vdwjidx0B,
 244                                             vdwioffsetptr0+vdwjidx0C,
 245                                             vdwioffsetptr0+vdwjidx0D,
 246                                             &c6_00,&c12_00);
 247
 248             /* COULOMB ELECTROSTATICS */
 249             velec            = _mm256_mul_pd(qq00,rinv00);
 250             felec            = _mm256_mul_pd(velec,rinvsq00);
 251
 252             /* LENNARD-JONES DISPERSION/REPULSION */
 253
 254             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 255             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 256             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 257             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 258             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             velecsum         = _mm256_add_pd(velecsum,velec);
 262             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 263
 264             fscal            = _mm256_add_pd(felec,fvdw);
 265
 266             /* Calculate temporary vectorial force */
 267             tx               = _mm256_mul_pd(fscal,dx00);
 268             ty               = _mm256_mul_pd(fscal,dy00);
 269             tz               = _mm256_mul_pd(fscal,dz00);
 270
 271             /* Update vectorial force */
 272             fix0             = _mm256_add_pd(fix0,tx);
 273             fiy0             = _mm256_add_pd(fiy0,ty);
 274             fiz0             = _mm256_add_pd(fiz0,tz);
 275
 276             fjx0             = _mm256_add_pd(fjx0,tx);
 277             fjy0             = _mm256_add_pd(fjy0,ty);
 278             fjz0             = _mm256_add_pd(fjz0,tz);
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* Compute parameters for interactions between i and j atoms */
 285             qq10             = _mm256_mul_pd(iq1,jq0);
 286
 287             /* COULOMB ELECTROSTATICS */
 288             velec            = _mm256_mul_pd(qq10,rinv10);
 289             felec            = _mm256_mul_pd(velec,rinvsq10);
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             velecsum         = _mm256_add_pd(velecsum,velec);
 293
 294             fscal            = felec;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = _mm256_mul_pd(fscal,dx10);
 298             ty               = _mm256_mul_pd(fscal,dy10);
 299             tz               = _mm256_mul_pd(fscal,dz10);
 300
 301             /* Update vectorial force */
 302             fix1             = _mm256_add_pd(fix1,tx);
 303             fiy1             = _mm256_add_pd(fiy1,ty);
 304             fiz1             = _mm256_add_pd(fiz1,tz);
 305
 306             fjx0             = _mm256_add_pd(fjx0,tx);
 307             fjy0             = _mm256_add_pd(fjy0,ty);
 308             fjz0             = _mm256_add_pd(fjz0,tz);
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             /* Compute parameters for interactions between i and j atoms */
 315             qq20             = _mm256_mul_pd(iq2,jq0);
 316
 317             /* COULOMB ELECTROSTATICS */
 318             velec            = _mm256_mul_pd(qq20,rinv20);
 319             felec            = _mm256_mul_pd(velec,rinvsq20);
 320
 321             /* Update potential sum for this i atom from the interaction with this j atom. */
 322             velecsum         = _mm256_add_pd(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = _mm256_mul_pd(fscal,dx20);
 328             ty               = _mm256_mul_pd(fscal,dy20);
 329             tz               = _mm256_mul_pd(fscal,dz20);
 330
 331             /* Update vectorial force */
 332             fix2             = _mm256_add_pd(fix2,tx);
 333             fiy2             = _mm256_add_pd(fiy2,ty);
 334             fiz2             = _mm256_add_pd(fiz2,tz);
 335
 336             fjx0             = _mm256_add_pd(fjx0,tx);
 337             fjy0             = _mm256_add_pd(fjy0,ty);
 338             fjz0             = _mm256_add_pd(fjz0,tz);
 339
 340             fjptrA             = f+j_coord_offsetA;
 341             fjptrB             = f+j_coord_offsetB;
 342             fjptrC             = f+j_coord_offsetC;
 343             fjptrD             = f+j_coord_offsetD;
 344
 345             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 346
 347             /* Inner loop uses 96 flops */
 348         }
 349
 350         if(jidx<j_index_end)
 351         {
 352
 353             /* Get j neighbor index, and coordinate index */
 354             jnrlistA         = jjnr[jidx];
 355             jnrlistB         = jjnr[jidx+1];
 356             jnrlistC         = jjnr[jidx+2];
 357             jnrlistD         = jjnr[jidx+3];
 358             /* Sign of each element will be negative for non-real atoms.
 359              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 360              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 361              */
 362             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 363
 364             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 365             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 366             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 367
 368             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 369             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 370             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 371             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 372             j_coord_offsetA  = DIM*jnrA;
 373             j_coord_offsetB  = DIM*jnrB;
 374             j_coord_offsetC  = DIM*jnrC;
 375             j_coord_offsetD  = DIM*jnrD;
 376
 377             /* load j atom coordinates */
 378             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 379                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 380                                                  &jx0,&jy0,&jz0);
 381
 382             /* Calculate displacement vector */
 383             dx00             = _mm256_sub_pd(ix0,jx0);
 384             dy00             = _mm256_sub_pd(iy0,jy0);
 385             dz00             = _mm256_sub_pd(iz0,jz0);
 386             dx10             = _mm256_sub_pd(ix1,jx0);
 387             dy10             = _mm256_sub_pd(iy1,jy0);
 388             dz10             = _mm256_sub_pd(iz1,jz0);
 389             dx20             = _mm256_sub_pd(ix2,jx0);
 390             dy20             = _mm256_sub_pd(iy2,jy0);
 391             dz20             = _mm256_sub_pd(iz2,jz0);
 392
 393             /* Calculate squared distance and things based on it */
 394             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 395             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 396             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 397
 398             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 399             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 400             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 401
 402             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 403             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 404             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 405
 406             /* Load parameters for j particles */
 407             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 408                                                                  charge+jnrC+0,charge+jnrD+0);
 409             vdwjidx0A        = 2*vdwtype[jnrA+0];
 410             vdwjidx0B        = 2*vdwtype[jnrB+0];
 411             vdwjidx0C        = 2*vdwtype[jnrC+0];
 412             vdwjidx0D        = 2*vdwtype[jnrD+0];
 413
 414             fjx0             = _mm256_setzero_pd();
 415             fjy0             = _mm256_setzero_pd();
 416             fjz0             = _mm256_setzero_pd();
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             /* Compute parameters for interactions between i and j atoms */
 423             qq00             = _mm256_mul_pd(iq0,jq0);
 424             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 425                                             vdwioffsetptr0+vdwjidx0B,
 426                                             vdwioffsetptr0+vdwjidx0C,
 427                                             vdwioffsetptr0+vdwjidx0D,
 428                                             &c6_00,&c12_00);
 429
 430             /* COULOMB ELECTROSTATICS */
 431             velec            = _mm256_mul_pd(qq00,rinv00);
 432             felec            = _mm256_mul_pd(velec,rinvsq00);
 433
 434             /* LENNARD-JONES DISPERSION/REPULSION */
 435
 436             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 437             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 438             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 439             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 440             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velec            = _mm256_andnot_pd(dummy_mask,velec);
 444             velecsum         = _mm256_add_pd(velecsum,velec);
 445             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 446             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 447
 448             fscal            = _mm256_add_pd(felec,fvdw);
 449
 450             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 451
 452             /* Calculate temporary vectorial force */
 453             tx               = _mm256_mul_pd(fscal,dx00);
 454             ty               = _mm256_mul_pd(fscal,dy00);
 455             tz               = _mm256_mul_pd(fscal,dz00);
 456
 457             /* Update vectorial force */
 458             fix0             = _mm256_add_pd(fix0,tx);
 459             fiy0             = _mm256_add_pd(fiy0,ty);
 460             fiz0             = _mm256_add_pd(fiz0,tz);
 461
 462             fjx0             = _mm256_add_pd(fjx0,tx);
 463             fjy0             = _mm256_add_pd(fjy0,ty);
 464             fjz0             = _mm256_add_pd(fjz0,tz);
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             /* Compute parameters for interactions between i and j atoms */
 471             qq10             = _mm256_mul_pd(iq1,jq0);
 472
 473             /* COULOMB ELECTROSTATICS */
 474             velec            = _mm256_mul_pd(qq10,rinv10);
 475             felec            = _mm256_mul_pd(velec,rinvsq10);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _mm256_andnot_pd(dummy_mask,velec);
 479             velecsum         = _mm256_add_pd(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 484
 485             /* Calculate temporary vectorial force */
 486             tx               = _mm256_mul_pd(fscal,dx10);
 487             ty               = _mm256_mul_pd(fscal,dy10);
 488             tz               = _mm256_mul_pd(fscal,dz10);
 489
 490             /* Update vectorial force */
 491             fix1             = _mm256_add_pd(fix1,tx);
 492             fiy1             = _mm256_add_pd(fiy1,ty);
 493             fiz1             = _mm256_add_pd(fiz1,tz);
 494
 495             fjx0             = _mm256_add_pd(fjx0,tx);
 496             fjy0             = _mm256_add_pd(fjy0,ty);
 497             fjz0             = _mm256_add_pd(fjz0,tz);
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             /* Compute parameters for interactions between i and j atoms */
 504             qq20             = _mm256_mul_pd(iq2,jq0);
 505
 506             /* COULOMB ELECTROSTATICS */
 507             velec            = _mm256_mul_pd(qq20,rinv20);
 508             felec            = _mm256_mul_pd(velec,rinvsq20);
 509
 510             /* Update potential sum for this i atom from the interaction with this j atom. */
 511             velec            = _mm256_andnot_pd(dummy_mask,velec);
 512             velecsum         = _mm256_add_pd(velecsum,velec);
 513
 514             fscal            = felec;
 515
 516             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 517
 518             /* Calculate temporary vectorial force */
 519             tx               = _mm256_mul_pd(fscal,dx20);
 520             ty               = _mm256_mul_pd(fscal,dy20);
 521             tz               = _mm256_mul_pd(fscal,dz20);
 522
 523             /* Update vectorial force */
 524             fix2             = _mm256_add_pd(fix2,tx);
 525             fiy2             = _mm256_add_pd(fiy2,ty);
 526             fiz2             = _mm256_add_pd(fiz2,tz);
 527
 528             fjx0             = _mm256_add_pd(fjx0,tx);
 529             fjy0             = _mm256_add_pd(fjy0,ty);
 530             fjz0             = _mm256_add_pd(fjz0,tz);
 531
 532             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 533             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 534             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 535             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 536
 537             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 538
 539             /* Inner loop uses 96 flops */
 540         }
 541
 542         /* End of innermost loop */
 543
 544         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 545                                                  f+i_coord_offset,fshift+i_shift_offset);
 546
 547         ggid                        = gid[iidx];
 548         /* Update potential energies */
 549         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 550         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 551
 552         /* Increment number of inner iterations */
 553         inneriter                  += j_index_end - j_index_start;
 554
 555         /* Outer loop uses 20 flops */
 556     }
 557
 558     /* Increment number of outer iterations */
 559     outeriter        += nri;
 560
 561     /* Update outer/inner flops */
 562
 563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96);
 564 }
 565 /*
 566  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_double
 567  * Electrostatics interaction: Coulomb
 568  * VdW interaction:            LennardJones
 569  * Geometry:                   Water3-Particle
 570  * Calculate force/pot:        Force
 571  */
 572 void
 573 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_double
 574                     (t_nblist                    * gmx_restrict       nlist,
 575                      rvec                        * gmx_restrict          xx,
 576                      rvec                        * gmx_restrict          ff,
 577                      t_forcerec                  * gmx_restrict          fr,
 578                      t_mdatoms                   * gmx_restrict     mdatoms,
 579                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 580                      t_nrnb                      * gmx_restrict        nrnb)
 581 {
 582     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 583      * just 0 for non-waters.
 584      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 585      * jnr indices corresponding to data put in the four positions in the SIMD register.
 586      */
 587     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 588     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 589     int              jnrA,jnrB,jnrC,jnrD;
 590     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 591     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 592     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 593     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 594     real             rcutoff_scalar;
 595     real             *shiftvec,*fshift,*x,*f;
 596     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 597     real             scratch[4*DIM];
 598     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 599     real *           vdwioffsetptr0;
 600     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 601     real *           vdwioffsetptr1;
 602     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 603     real *           vdwioffsetptr2;
 604     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 605     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 606     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 607     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 608     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 609     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 610     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 611     real             *charge;
 612     int              nvdwtype;
 613     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 614     int              *vdwtype;
 615     real             *vdwparam;
 616     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 617     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 618     __m256d          dummy_mask,cutoff_mask;
 619     __m128           tmpmask0,tmpmask1;
 620     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 621     __m256d          one     = _mm256_set1_pd(1.0);
 622     __m256d          two     = _mm256_set1_pd(2.0);
 623     x                = xx[0];
 624     f                = ff[0];
 625
 626     nri              = nlist->nri;
 627     iinr             = nlist->iinr;
 628     jindex           = nlist->jindex;
 629     jjnr             = nlist->jjnr;
 630     shiftidx         = nlist->shift;
 631     gid              = nlist->gid;
 632     shiftvec         = fr->shift_vec[0];
 633     fshift           = fr->fshift[0];
 634     facel            = _mm256_set1_pd(fr->epsfac);
 635     charge           = mdatoms->chargeA;
 636     nvdwtype         = fr->ntype;
 637     vdwparam         = fr->nbfp;
 638     vdwtype          = mdatoms->typeA;
 639
 640     /* Setup water-specific parameters */
 641     inr              = nlist->iinr[0];
 642     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 643     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 644     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 645     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 646
 647     /* Avoid stupid compiler warnings */
 648     jnrA = jnrB = jnrC = jnrD = 0;
 649     j_coord_offsetA = 0;
 650     j_coord_offsetB = 0;
 651     j_coord_offsetC = 0;
 652     j_coord_offsetD = 0;
 653
 654     outeriter        = 0;
 655     inneriter        = 0;
 656
 657     for(iidx=0;iidx<4*DIM;iidx++)
 658     {
 659         scratch[iidx] = 0.0;
 660     }
 661
 662     /* Start outer loop over neighborlists */
 663     for(iidx=0; iidx<nri; iidx++)
 664     {
 665         /* Load shift vector for this list */
 666         i_shift_offset   = DIM*shiftidx[iidx];
 667
 668         /* Load limits for loop over neighbors */
 669         j_index_start    = jindex[iidx];
 670         j_index_end      = jindex[iidx+1];
 671
 672         /* Get outer coordinate index */
 673         inr              = iinr[iidx];
 674         i_coord_offset   = DIM*inr;
 675
 676         /* Load i particle coords and add shift vector */
 677         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 678                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 679
 680         fix0             = _mm256_setzero_pd();
 681         fiy0             = _mm256_setzero_pd();
 682         fiz0             = _mm256_setzero_pd();
 683         fix1             = _mm256_setzero_pd();
 684         fiy1             = _mm256_setzero_pd();
 685         fiz1             = _mm256_setzero_pd();
 686         fix2             = _mm256_setzero_pd();
 687         fiy2             = _mm256_setzero_pd();
 688         fiz2             = _mm256_setzero_pd();
 689
 690         /* Start inner kernel loop */
 691         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 692         {
 693
 694             /* Get j neighbor index, and coordinate index */
 695             jnrA             = jjnr[jidx];
 696             jnrB             = jjnr[jidx+1];
 697             jnrC             = jjnr[jidx+2];
 698             jnrD             = jjnr[jidx+3];
 699             j_coord_offsetA  = DIM*jnrA;
 700             j_coord_offsetB  = DIM*jnrB;
 701             j_coord_offsetC  = DIM*jnrC;
 702             j_coord_offsetD  = DIM*jnrD;
 703
 704             /* load j atom coordinates */
 705             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 706                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 707                                                  &jx0,&jy0,&jz0);
 708
 709             /* Calculate displacement vector */
 710             dx00             = _mm256_sub_pd(ix0,jx0);
 711             dy00             = _mm256_sub_pd(iy0,jy0);
 712             dz00             = _mm256_sub_pd(iz0,jz0);
 713             dx10             = _mm256_sub_pd(ix1,jx0);
 714             dy10             = _mm256_sub_pd(iy1,jy0);
 715             dz10             = _mm256_sub_pd(iz1,jz0);
 716             dx20             = _mm256_sub_pd(ix2,jx0);
 717             dy20             = _mm256_sub_pd(iy2,jy0);
 718             dz20             = _mm256_sub_pd(iz2,jz0);
 719
 720             /* Calculate squared distance and things based on it */
 721             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 722             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 723             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 724
 725             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 726             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 727             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 728
 729             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 730             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 731             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 732
 733             /* Load parameters for j particles */
 734             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 735                                                                  charge+jnrC+0,charge+jnrD+0);
 736             vdwjidx0A        = 2*vdwtype[jnrA+0];
 737             vdwjidx0B        = 2*vdwtype[jnrB+0];
 738             vdwjidx0C        = 2*vdwtype[jnrC+0];
 739             vdwjidx0D        = 2*vdwtype[jnrD+0];
 740
 741             fjx0             = _mm256_setzero_pd();
 742             fjy0             = _mm256_setzero_pd();
 743             fjz0             = _mm256_setzero_pd();
 744
 745             /**************************
 746              * CALCULATE INTERACTIONS *
 747              **************************/
 748
 749             /* Compute parameters for interactions between i and j atoms */
 750             qq00             = _mm256_mul_pd(iq0,jq0);
 751             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 752                                             vdwioffsetptr0+vdwjidx0B,
 753                                             vdwioffsetptr0+vdwjidx0C,
 754                                             vdwioffsetptr0+vdwjidx0D,
 755                                             &c6_00,&c12_00);
 756
 757             /* COULOMB ELECTROSTATICS */
 758             velec            = _mm256_mul_pd(qq00,rinv00);
 759             felec            = _mm256_mul_pd(velec,rinvsq00);
 760
 761             /* LENNARD-JONES DISPERSION/REPULSION */
 762
 763             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 764             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 765
 766             fscal            = _mm256_add_pd(felec,fvdw);
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = _mm256_mul_pd(fscal,dx00);
 770             ty               = _mm256_mul_pd(fscal,dy00);
 771             tz               = _mm256_mul_pd(fscal,dz00);
 772
 773             /* Update vectorial force */
 774             fix0             = _mm256_add_pd(fix0,tx);
 775             fiy0             = _mm256_add_pd(fiy0,ty);
 776             fiz0             = _mm256_add_pd(fiz0,tz);
 777
 778             fjx0             = _mm256_add_pd(fjx0,tx);
 779             fjy0             = _mm256_add_pd(fjy0,ty);
 780             fjz0             = _mm256_add_pd(fjz0,tz);
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             /* Compute parameters for interactions between i and j atoms */
 787             qq10             = _mm256_mul_pd(iq1,jq0);
 788
 789             /* COULOMB ELECTROSTATICS */
 790             velec            = _mm256_mul_pd(qq10,rinv10);
 791             felec            = _mm256_mul_pd(velec,rinvsq10);
 792
 793             fscal            = felec;
 794
 795             /* Calculate temporary vectorial force */
 796             tx               = _mm256_mul_pd(fscal,dx10);
 797             ty               = _mm256_mul_pd(fscal,dy10);
 798             tz               = _mm256_mul_pd(fscal,dz10);
 799
 800             /* Update vectorial force */
 801             fix1             = _mm256_add_pd(fix1,tx);
 802             fiy1             = _mm256_add_pd(fiy1,ty);
 803             fiz1             = _mm256_add_pd(fiz1,tz);
 804
 805             fjx0             = _mm256_add_pd(fjx0,tx);
 806             fjy0             = _mm256_add_pd(fjy0,ty);
 807             fjz0             = _mm256_add_pd(fjz0,tz);
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             /* Compute parameters for interactions between i and j atoms */
 814             qq20             = _mm256_mul_pd(iq2,jq0);
 815
 816             /* COULOMB ELECTROSTATICS */
 817             velec            = _mm256_mul_pd(qq20,rinv20);
 818             felec            = _mm256_mul_pd(velec,rinvsq20);
 819
 820             fscal            = felec;
 821
 822             /* Calculate temporary vectorial force */
 823             tx               = _mm256_mul_pd(fscal,dx20);
 824             ty               = _mm256_mul_pd(fscal,dy20);
 825             tz               = _mm256_mul_pd(fscal,dz20);
 826
 827             /* Update vectorial force */
 828             fix2             = _mm256_add_pd(fix2,tx);
 829             fiy2             = _mm256_add_pd(fiy2,ty);
 830             fiz2             = _mm256_add_pd(fiz2,tz);
 831
 832             fjx0             = _mm256_add_pd(fjx0,tx);
 833             fjy0             = _mm256_add_pd(fjy0,ty);
 834             fjz0             = _mm256_add_pd(fjz0,tz);
 835
 836             fjptrA             = f+j_coord_offsetA;
 837             fjptrB             = f+j_coord_offsetB;
 838             fjptrC             = f+j_coord_offsetC;
 839             fjptrD             = f+j_coord_offsetD;
 840
 841             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 842
 843             /* Inner loop uses 88 flops */
 844         }
 845
 846         if(jidx<j_index_end)
 847         {
 848
 849             /* Get j neighbor index, and coordinate index */
 850             jnrlistA         = jjnr[jidx];
 851             jnrlistB         = jjnr[jidx+1];
 852             jnrlistC         = jjnr[jidx+2];
 853             jnrlistD         = jjnr[jidx+3];
 854             /* Sign of each element will be negative for non-real atoms.
 855              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 856              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 857              */
 858             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 859
 860             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 861             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 862             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 863
 864             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 865             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 866             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 867             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 868             j_coord_offsetA  = DIM*jnrA;
 869             j_coord_offsetB  = DIM*jnrB;
 870             j_coord_offsetC  = DIM*jnrC;
 871             j_coord_offsetD  = DIM*jnrD;
 872
 873             /* load j atom coordinates */
 874             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 875                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 876                                                  &jx0,&jy0,&jz0);
 877
 878             /* Calculate displacement vector */
 879             dx00             = _mm256_sub_pd(ix0,jx0);
 880             dy00             = _mm256_sub_pd(iy0,jy0);
 881             dz00             = _mm256_sub_pd(iz0,jz0);
 882             dx10             = _mm256_sub_pd(ix1,jx0);
 883             dy10             = _mm256_sub_pd(iy1,jy0);
 884             dz10             = _mm256_sub_pd(iz1,jz0);
 885             dx20             = _mm256_sub_pd(ix2,jx0);
 886             dy20             = _mm256_sub_pd(iy2,jy0);
 887             dz20             = _mm256_sub_pd(iz2,jz0);
 888
 889             /* Calculate squared distance and things based on it */
 890             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 891             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 892             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 893
 894             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 895             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 896             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 897
 898             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 899             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 900             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 901
 902             /* Load parameters for j particles */
 903             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 904                                                                  charge+jnrC+0,charge+jnrD+0);
 905             vdwjidx0A        = 2*vdwtype[jnrA+0];
 906             vdwjidx0B        = 2*vdwtype[jnrB+0];
 907             vdwjidx0C        = 2*vdwtype[jnrC+0];
 908             vdwjidx0D        = 2*vdwtype[jnrD+0];
 909
 910             fjx0             = _mm256_setzero_pd();
 911             fjy0             = _mm256_setzero_pd();
 912             fjz0             = _mm256_setzero_pd();
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             /* Compute parameters for interactions between i and j atoms */
 919             qq00             = _mm256_mul_pd(iq0,jq0);
 920             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 921                                             vdwioffsetptr0+vdwjidx0B,
 922                                             vdwioffsetptr0+vdwjidx0C,
 923                                             vdwioffsetptr0+vdwjidx0D,
 924                                             &c6_00,&c12_00);
 925
 926             /* COULOMB ELECTROSTATICS */
 927             velec            = _mm256_mul_pd(qq00,rinv00);
 928             felec            = _mm256_mul_pd(velec,rinvsq00);
 929
 930             /* LENNARD-JONES DISPERSION/REPULSION */
 931
 932             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 933             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 934
 935             fscal            = _mm256_add_pd(felec,fvdw);
 936
 937             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 938
 939             /* Calculate temporary vectorial force */
 940             tx               = _mm256_mul_pd(fscal,dx00);
 941             ty               = _mm256_mul_pd(fscal,dy00);
 942             tz               = _mm256_mul_pd(fscal,dz00);
 943
 944             /* Update vectorial force */
 945             fix0             = _mm256_add_pd(fix0,tx);
 946             fiy0             = _mm256_add_pd(fiy0,ty);
 947             fiz0             = _mm256_add_pd(fiz0,tz);
 948
 949             fjx0             = _mm256_add_pd(fjx0,tx);
 950             fjy0             = _mm256_add_pd(fjy0,ty);
 951             fjz0             = _mm256_add_pd(fjz0,tz);
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq10             = _mm256_mul_pd(iq1,jq0);
 959
 960             /* COULOMB ELECTROSTATICS */
 961             velec            = _mm256_mul_pd(qq10,rinv10);
 962             felec            = _mm256_mul_pd(velec,rinvsq10);
 963
 964             fscal            = felec;
 965
 966             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 967
 968             /* Calculate temporary vectorial force */
 969             tx               = _mm256_mul_pd(fscal,dx10);
 970             ty               = _mm256_mul_pd(fscal,dy10);
 971             tz               = _mm256_mul_pd(fscal,dz10);
 972
 973             /* Update vectorial force */
 974             fix1             = _mm256_add_pd(fix1,tx);
 975             fiy1             = _mm256_add_pd(fiy1,ty);
 976             fiz1             = _mm256_add_pd(fiz1,tz);
 977
 978             fjx0             = _mm256_add_pd(fjx0,tx);
 979             fjy0             = _mm256_add_pd(fjy0,ty);
 980             fjz0             = _mm256_add_pd(fjz0,tz);
 981
 982             /**************************
 983              * CALCULATE INTERACTIONS *
 984              **************************/
 985
 986             /* Compute parameters for interactions between i and j atoms */
 987             qq20             = _mm256_mul_pd(iq2,jq0);
 988
 989             /* COULOMB ELECTROSTATICS */
 990             velec            = _mm256_mul_pd(qq20,rinv20);
 991             felec            = _mm256_mul_pd(velec,rinvsq20);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = _mm256_mul_pd(fscal,dx20);
 999             ty               = _mm256_mul_pd(fscal,dy20);
1000             tz               = _mm256_mul_pd(fscal,dz20);
1001
1002             /* Update vectorial force */
1003             fix2             = _mm256_add_pd(fix2,tx);
1004             fiy2             = _mm256_add_pd(fiy2,ty);
1005             fiz2             = _mm256_add_pd(fiz2,tz);
1006
1007             fjx0             = _mm256_add_pd(fjx0,tx);
1008             fjy0             = _mm256_add_pd(fjy0,ty);
1009             fjz0             = _mm256_add_pd(fjz0,tz);
1010
1011             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1012             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1013             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1014             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1015
1016             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1017
1018             /* Inner loop uses 88 flops */
1019         }
1020
1021         /* End of innermost loop */
1022
1023         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1024                                                  f+i_coord_offset,fshift+i_shift_offset);
1025
1026         /* Increment number of inner iterations */
1027         inneriter                  += j_index_end - j_index_start;
1028
1029         /* Outer loop uses 18 flops */
1030     }
1031
1032     /* Increment number of outer iterations */
1033     outeriter        += nri;
1034
1035     /* Update outer/inner flops */
1036
1037     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);
1038 }