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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_avx_256_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     real *           vdwioffsetptr1;
  87     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 102     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 103     __m256d          dummy_mask,cutoff_mask;
 104     __m128           tmpmask0,tmpmask1;
 105     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 106     __m256d          one     = _mm256_set1_pd(1.0);
 107     __m256d          two     = _mm256_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm256_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 128     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 129     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 130     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 163                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 164
 165         fix0             = _mm256_setzero_pd();
 166         fiy0             = _mm256_setzero_pd();
 167         fiz0             = _mm256_setzero_pd();
 168         fix1             = _mm256_setzero_pd();
 169         fiy1             = _mm256_setzero_pd();
 170         fiz1             = _mm256_setzero_pd();
 171         fix2             = _mm256_setzero_pd();
 172         fiy2             = _mm256_setzero_pd();
 173         fiz2             = _mm256_setzero_pd();
 174
 175         /* Reset potential sums */
 176         velecsum         = _mm256_setzero_pd();
 177         vvdwsum          = _mm256_setzero_pd();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             jnrC             = jjnr[jidx+2];
 187             jnrD             = jjnr[jidx+3];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190             j_coord_offsetC  = DIM*jnrC;
 191             j_coord_offsetD  = DIM*jnrD;
 192
 193             /* load j atom coordinates */
 194             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 195                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 196                                                  &jx0,&jy0,&jz0);
 197
 198             /* Calculate displacement vector */
 199             dx00             = _mm256_sub_pd(ix0,jx0);
 200             dy00             = _mm256_sub_pd(iy0,jy0);
 201             dz00             = _mm256_sub_pd(iz0,jz0);
 202             dx10             = _mm256_sub_pd(ix1,jx0);
 203             dy10             = _mm256_sub_pd(iy1,jy0);
 204             dz10             = _mm256_sub_pd(iz1,jz0);
 205             dx20             = _mm256_sub_pd(ix2,jx0);
 206             dy20             = _mm256_sub_pd(iy2,jy0);
 207             dz20             = _mm256_sub_pd(iz2,jz0);
 208
 209             /* Calculate squared distance and things based on it */
 210             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 211             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 212             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 213
 214             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 215             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 216             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 217
 218             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 219             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 220             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 221
 222             /* Load parameters for j particles */
 223             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 224                                                                  charge+jnrC+0,charge+jnrD+0);
 225             vdwjidx0A        = 2*vdwtype[jnrA+0];
 226             vdwjidx0B        = 2*vdwtype[jnrB+0];
 227             vdwjidx0C        = 2*vdwtype[jnrC+0];
 228             vdwjidx0D        = 2*vdwtype[jnrD+0];
 229
 230             fjx0             = _mm256_setzero_pd();
 231             fjy0             = _mm256_setzero_pd();
 232             fjz0             = _mm256_setzero_pd();
 233
 234             /**************************
 235              * CALCULATE INTERACTIONS *
 236              **************************/
 237
 238             /* Compute parameters for interactions between i and j atoms */
 239             qq00             = _mm256_mul_pd(iq0,jq0);
 240             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 241                                             vdwioffsetptr0+vdwjidx0B,
 242                                             vdwioffsetptr0+vdwjidx0C,
 243                                             vdwioffsetptr0+vdwjidx0D,
 244                                             &c6_00,&c12_00);
 245
 246             /* COULOMB ELECTROSTATICS */
 247             velec            = _mm256_mul_pd(qq00,rinv00);
 248             felec            = _mm256_mul_pd(velec,rinvsq00);
 249
 250             /* LENNARD-JONES DISPERSION/REPULSION */
 251
 252             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 253             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 254             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 255             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 256             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 257
 258             /* Update potential sum for this i atom from the interaction with this j atom. */
 259             velecsum         = _mm256_add_pd(velecsum,velec);
 260             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 261
 262             fscal            = _mm256_add_pd(felec,fvdw);
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = _mm256_mul_pd(fscal,dx00);
 266             ty               = _mm256_mul_pd(fscal,dy00);
 267             tz               = _mm256_mul_pd(fscal,dz00);
 268
 269             /* Update vectorial force */
 270             fix0             = _mm256_add_pd(fix0,tx);
 271             fiy0             = _mm256_add_pd(fiy0,ty);
 272             fiz0             = _mm256_add_pd(fiz0,tz);
 273
 274             fjx0             = _mm256_add_pd(fjx0,tx);
 275             fjy0             = _mm256_add_pd(fjy0,ty);
 276             fjz0             = _mm256_add_pd(fjz0,tz);
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             /* Compute parameters for interactions between i and j atoms */
 283             qq10             = _mm256_mul_pd(iq1,jq0);
 284
 285             /* COULOMB ELECTROSTATICS */
 286             velec            = _mm256_mul_pd(qq10,rinv10);
 287             felec            = _mm256_mul_pd(velec,rinvsq10);
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             velecsum         = _mm256_add_pd(velecsum,velec);
 291
 292             fscal            = felec;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = _mm256_mul_pd(fscal,dx10);
 296             ty               = _mm256_mul_pd(fscal,dy10);
 297             tz               = _mm256_mul_pd(fscal,dz10);
 298
 299             /* Update vectorial force */
 300             fix1             = _mm256_add_pd(fix1,tx);
 301             fiy1             = _mm256_add_pd(fiy1,ty);
 302             fiz1             = _mm256_add_pd(fiz1,tz);
 303
 304             fjx0             = _mm256_add_pd(fjx0,tx);
 305             fjy0             = _mm256_add_pd(fjy0,ty);
 306             fjz0             = _mm256_add_pd(fjz0,tz);
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             /* Compute parameters for interactions between i and j atoms */
 313             qq20             = _mm256_mul_pd(iq2,jq0);
 314
 315             /* COULOMB ELECTROSTATICS */
 316             velec            = _mm256_mul_pd(qq20,rinv20);
 317             felec            = _mm256_mul_pd(velec,rinvsq20);
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _mm256_add_pd(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm256_mul_pd(fscal,dx20);
 326             ty               = _mm256_mul_pd(fscal,dy20);
 327             tz               = _mm256_mul_pd(fscal,dz20);
 328
 329             /* Update vectorial force */
 330             fix2             = _mm256_add_pd(fix2,tx);
 331             fiy2             = _mm256_add_pd(fiy2,ty);
 332             fiz2             = _mm256_add_pd(fiz2,tz);
 333
 334             fjx0             = _mm256_add_pd(fjx0,tx);
 335             fjy0             = _mm256_add_pd(fjy0,ty);
 336             fjz0             = _mm256_add_pd(fjz0,tz);
 337
 338             fjptrA             = f+j_coord_offsetA;
 339             fjptrB             = f+j_coord_offsetB;
 340             fjptrC             = f+j_coord_offsetC;
 341             fjptrD             = f+j_coord_offsetD;
 342
 343             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 344
 345             /* Inner loop uses 96 flops */
 346         }
 347
 348         if(jidx<j_index_end)
 349         {
 350
 351             /* Get j neighbor index, and coordinate index */
 352             jnrlistA         = jjnr[jidx];
 353             jnrlistB         = jjnr[jidx+1];
 354             jnrlistC         = jjnr[jidx+2];
 355             jnrlistD         = jjnr[jidx+3];
 356             /* Sign of each element will be negative for non-real atoms.
 357              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 358              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 359              */
 360             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 361
 362             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 363             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 364             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 365
 366             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 367             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 368             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 369             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 370             j_coord_offsetA  = DIM*jnrA;
 371             j_coord_offsetB  = DIM*jnrB;
 372             j_coord_offsetC  = DIM*jnrC;
 373             j_coord_offsetD  = DIM*jnrD;
 374
 375             /* load j atom coordinates */
 376             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 377                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 378                                                  &jx0,&jy0,&jz0);
 379
 380             /* Calculate displacement vector */
 381             dx00             = _mm256_sub_pd(ix0,jx0);
 382             dy00             = _mm256_sub_pd(iy0,jy0);
 383             dz00             = _mm256_sub_pd(iz0,jz0);
 384             dx10             = _mm256_sub_pd(ix1,jx0);
 385             dy10             = _mm256_sub_pd(iy1,jy0);
 386             dz10             = _mm256_sub_pd(iz1,jz0);
 387             dx20             = _mm256_sub_pd(ix2,jx0);
 388             dy20             = _mm256_sub_pd(iy2,jy0);
 389             dz20             = _mm256_sub_pd(iz2,jz0);
 390
 391             /* Calculate squared distance and things based on it */
 392             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 393             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 394             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 395
 396             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 397             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 398             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 399
 400             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 401             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 402             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 403
 404             /* Load parameters for j particles */
 405             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 406                                                                  charge+jnrC+0,charge+jnrD+0);
 407             vdwjidx0A        = 2*vdwtype[jnrA+0];
 408             vdwjidx0B        = 2*vdwtype[jnrB+0];
 409             vdwjidx0C        = 2*vdwtype[jnrC+0];
 410             vdwjidx0D        = 2*vdwtype[jnrD+0];
 411
 412             fjx0             = _mm256_setzero_pd();
 413             fjy0             = _mm256_setzero_pd();
 414             fjz0             = _mm256_setzero_pd();
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             /* Compute parameters for interactions between i and j atoms */
 421             qq00             = _mm256_mul_pd(iq0,jq0);
 422             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 423                                             vdwioffsetptr0+vdwjidx0B,
 424                                             vdwioffsetptr0+vdwjidx0C,
 425                                             vdwioffsetptr0+vdwjidx0D,
 426                                             &c6_00,&c12_00);
 427
 428             /* COULOMB ELECTROSTATICS */
 429             velec            = _mm256_mul_pd(qq00,rinv00);
 430             felec            = _mm256_mul_pd(velec,rinvsq00);
 431
 432             /* LENNARD-JONES DISPERSION/REPULSION */
 433
 434             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 435             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 436             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 437             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 438             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 439
 440             /* Update potential sum for this i atom from the interaction with this j atom. */
 441             velec            = _mm256_andnot_pd(dummy_mask,velec);
 442             velecsum         = _mm256_add_pd(velecsum,velec);
 443             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 444             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 445
 446             fscal            = _mm256_add_pd(felec,fvdw);
 447
 448             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = _mm256_mul_pd(fscal,dx00);
 452             ty               = _mm256_mul_pd(fscal,dy00);
 453             tz               = _mm256_mul_pd(fscal,dz00);
 454
 455             /* Update vectorial force */
 456             fix0             = _mm256_add_pd(fix0,tx);
 457             fiy0             = _mm256_add_pd(fiy0,ty);
 458             fiz0             = _mm256_add_pd(fiz0,tz);
 459
 460             fjx0             = _mm256_add_pd(fjx0,tx);
 461             fjy0             = _mm256_add_pd(fjy0,ty);
 462             fjz0             = _mm256_add_pd(fjz0,tz);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             /* Compute parameters for interactions between i and j atoms */
 469             qq10             = _mm256_mul_pd(iq1,jq0);
 470
 471             /* COULOMB ELECTROSTATICS */
 472             velec            = _mm256_mul_pd(qq10,rinv10);
 473             felec            = _mm256_mul_pd(velec,rinvsq10);
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm256_andnot_pd(dummy_mask,velec);
 477             velecsum         = _mm256_add_pd(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm256_mul_pd(fscal,dx10);
 485             ty               = _mm256_mul_pd(fscal,dy10);
 486             tz               = _mm256_mul_pd(fscal,dz10);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm256_add_pd(fix1,tx);
 490             fiy1             = _mm256_add_pd(fiy1,ty);
 491             fiz1             = _mm256_add_pd(fiz1,tz);
 492
 493             fjx0             = _mm256_add_pd(fjx0,tx);
 494             fjy0             = _mm256_add_pd(fjy0,ty);
 495             fjz0             = _mm256_add_pd(fjz0,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* Compute parameters for interactions between i and j atoms */
 502             qq20             = _mm256_mul_pd(iq2,jq0);
 503
 504             /* COULOMB ELECTROSTATICS */
 505             velec            = _mm256_mul_pd(qq20,rinv20);
 506             felec            = _mm256_mul_pd(velec,rinvsq20);
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velec            = _mm256_andnot_pd(dummy_mask,velec);
 510             velecsum         = _mm256_add_pd(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = _mm256_mul_pd(fscal,dx20);
 518             ty               = _mm256_mul_pd(fscal,dy20);
 519             tz               = _mm256_mul_pd(fscal,dz20);
 520
 521             /* Update vectorial force */
 522             fix2             = _mm256_add_pd(fix2,tx);
 523             fiy2             = _mm256_add_pd(fiy2,ty);
 524             fiz2             = _mm256_add_pd(fiz2,tz);
 525
 526             fjx0             = _mm256_add_pd(fjx0,tx);
 527             fjy0             = _mm256_add_pd(fjy0,ty);
 528             fjz0             = _mm256_add_pd(fjz0,tz);
 529
 530             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 531             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 532             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 533             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 534
 535             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 536
 537             /* Inner loop uses 96 flops */
 538         }
 539
 540         /* End of innermost loop */
 541
 542         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 543                                                  f+i_coord_offset,fshift+i_shift_offset);
 544
 545         ggid                        = gid[iidx];
 546         /* Update potential energies */
 547         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 548         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 549
 550         /* Increment number of inner iterations */
 551         inneriter                  += j_index_end - j_index_start;
 552
 553         /* Outer loop uses 20 flops */
 554     }
 555
 556     /* Increment number of outer iterations */
 557     outeriter        += nri;
 558
 559     /* Update outer/inner flops */
 560
 561     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96);
 562 }
 563 /*
 564  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_double
 565  * Electrostatics interaction: Coulomb
 566  * VdW interaction:            LennardJones
 567  * Geometry:                   Water3-Particle
 568  * Calculate force/pot:        Force
 569  */
 570 void
 571 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_double
 572                     (t_nblist                    * gmx_restrict       nlist,
 573                      rvec                        * gmx_restrict          xx,
 574                      rvec                        * gmx_restrict          ff,
 575                      t_forcerec                  * gmx_restrict          fr,
 576                      t_mdatoms                   * gmx_restrict     mdatoms,
 577                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 578                      t_nrnb                      * gmx_restrict        nrnb)
 579 {
 580     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 581      * just 0 for non-waters.
 582      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 583      * jnr indices corresponding to data put in the four positions in the SIMD register.
 584      */
 585     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 586     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 587     int              jnrA,jnrB,jnrC,jnrD;
 588     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 589     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 590     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 591     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 592     real             rcutoff_scalar;
 593     real             *shiftvec,*fshift,*x,*f;
 594     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 595     real             scratch[4*DIM];
 596     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 597     real *           vdwioffsetptr0;
 598     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 599     real *           vdwioffsetptr1;
 600     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 601     real *           vdwioffsetptr2;
 602     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 603     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 604     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 605     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 606     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 607     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 608     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 609     real             *charge;
 610     int              nvdwtype;
 611     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 612     int              *vdwtype;
 613     real             *vdwparam;
 614     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 615     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 616     __m256d          dummy_mask,cutoff_mask;
 617     __m128           tmpmask0,tmpmask1;
 618     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 619     __m256d          one     = _mm256_set1_pd(1.0);
 620     __m256d          two     = _mm256_set1_pd(2.0);
 621     x                = xx[0];
 622     f                = ff[0];
 623
 624     nri              = nlist->nri;
 625     iinr             = nlist->iinr;
 626     jindex           = nlist->jindex;
 627     jjnr             = nlist->jjnr;
 628     shiftidx         = nlist->shift;
 629     gid              = nlist->gid;
 630     shiftvec         = fr->shift_vec[0];
 631     fshift           = fr->fshift[0];
 632     facel            = _mm256_set1_pd(fr->epsfac);
 633     charge           = mdatoms->chargeA;
 634     nvdwtype         = fr->ntype;
 635     vdwparam         = fr->nbfp;
 636     vdwtype          = mdatoms->typeA;
 637
 638     /* Setup water-specific parameters */
 639     inr              = nlist->iinr[0];
 640     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 641     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 642     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 643     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 644
 645     /* Avoid stupid compiler warnings */
 646     jnrA = jnrB = jnrC = jnrD = 0;
 647     j_coord_offsetA = 0;
 648     j_coord_offsetB = 0;
 649     j_coord_offsetC = 0;
 650     j_coord_offsetD = 0;
 651
 652     outeriter        = 0;
 653     inneriter        = 0;
 654
 655     for(iidx=0;iidx<4*DIM;iidx++)
 656     {
 657         scratch[iidx] = 0.0;
 658     }
 659
 660     /* Start outer loop over neighborlists */
 661     for(iidx=0; iidx<nri; iidx++)
 662     {
 663         /* Load shift vector for this list */
 664         i_shift_offset   = DIM*shiftidx[iidx];
 665
 666         /* Load limits for loop over neighbors */
 667         j_index_start    = jindex[iidx];
 668         j_index_end      = jindex[iidx+1];
 669
 670         /* Get outer coordinate index */
 671         inr              = iinr[iidx];
 672         i_coord_offset   = DIM*inr;
 673
 674         /* Load i particle coords and add shift vector */
 675         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 676                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 677
 678         fix0             = _mm256_setzero_pd();
 679         fiy0             = _mm256_setzero_pd();
 680         fiz0             = _mm256_setzero_pd();
 681         fix1             = _mm256_setzero_pd();
 682         fiy1             = _mm256_setzero_pd();
 683         fiz1             = _mm256_setzero_pd();
 684         fix2             = _mm256_setzero_pd();
 685         fiy2             = _mm256_setzero_pd();
 686         fiz2             = _mm256_setzero_pd();
 687
 688         /* Start inner kernel loop */
 689         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 690         {
 691
 692             /* Get j neighbor index, and coordinate index */
 693             jnrA             = jjnr[jidx];
 694             jnrB             = jjnr[jidx+1];
 695             jnrC             = jjnr[jidx+2];
 696             jnrD             = jjnr[jidx+3];
 697             j_coord_offsetA  = DIM*jnrA;
 698             j_coord_offsetB  = DIM*jnrB;
 699             j_coord_offsetC  = DIM*jnrC;
 700             j_coord_offsetD  = DIM*jnrD;
 701
 702             /* load j atom coordinates */
 703             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 704                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 705                                                  &jx0,&jy0,&jz0);
 706
 707             /* Calculate displacement vector */
 708             dx00             = _mm256_sub_pd(ix0,jx0);
 709             dy00             = _mm256_sub_pd(iy0,jy0);
 710             dz00             = _mm256_sub_pd(iz0,jz0);
 711             dx10             = _mm256_sub_pd(ix1,jx0);
 712             dy10             = _mm256_sub_pd(iy1,jy0);
 713             dz10             = _mm256_sub_pd(iz1,jz0);
 714             dx20             = _mm256_sub_pd(ix2,jx0);
 715             dy20             = _mm256_sub_pd(iy2,jy0);
 716             dz20             = _mm256_sub_pd(iz2,jz0);
 717
 718             /* Calculate squared distance and things based on it */
 719             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 720             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 721             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 722
 723             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 724             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 725             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 726
 727             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 728             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 729             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 730
 731             /* Load parameters for j particles */
 732             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 733                                                                  charge+jnrC+0,charge+jnrD+0);
 734             vdwjidx0A        = 2*vdwtype[jnrA+0];
 735             vdwjidx0B        = 2*vdwtype[jnrB+0];
 736             vdwjidx0C        = 2*vdwtype[jnrC+0];
 737             vdwjidx0D        = 2*vdwtype[jnrD+0];
 738
 739             fjx0             = _mm256_setzero_pd();
 740             fjy0             = _mm256_setzero_pd();
 741             fjz0             = _mm256_setzero_pd();
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             /* Compute parameters for interactions between i and j atoms */
 748             qq00             = _mm256_mul_pd(iq0,jq0);
 749             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 750                                             vdwioffsetptr0+vdwjidx0B,
 751                                             vdwioffsetptr0+vdwjidx0C,
 752                                             vdwioffsetptr0+vdwjidx0D,
 753                                             &c6_00,&c12_00);
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = _mm256_mul_pd(qq00,rinv00);
 757             felec            = _mm256_mul_pd(velec,rinvsq00);
 758
 759             /* LENNARD-JONES DISPERSION/REPULSION */
 760
 761             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 762             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 763
 764             fscal            = _mm256_add_pd(felec,fvdw);
 765
 766             /* Calculate temporary vectorial force */
 767             tx               = _mm256_mul_pd(fscal,dx00);
 768             ty               = _mm256_mul_pd(fscal,dy00);
 769             tz               = _mm256_mul_pd(fscal,dz00);
 770
 771             /* Update vectorial force */
 772             fix0             = _mm256_add_pd(fix0,tx);
 773             fiy0             = _mm256_add_pd(fiy0,ty);
 774             fiz0             = _mm256_add_pd(fiz0,tz);
 775
 776             fjx0             = _mm256_add_pd(fjx0,tx);
 777             fjy0             = _mm256_add_pd(fjy0,ty);
 778             fjz0             = _mm256_add_pd(fjz0,tz);
 779
 780             /**************************
 781              * CALCULATE INTERACTIONS *
 782              **************************/
 783
 784             /* Compute parameters for interactions between i and j atoms */
 785             qq10             = _mm256_mul_pd(iq1,jq0);
 786
 787             /* COULOMB ELECTROSTATICS */
 788             velec            = _mm256_mul_pd(qq10,rinv10);
 789             felec            = _mm256_mul_pd(velec,rinvsq10);
 790
 791             fscal            = felec;
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = _mm256_mul_pd(fscal,dx10);
 795             ty               = _mm256_mul_pd(fscal,dy10);
 796             tz               = _mm256_mul_pd(fscal,dz10);
 797
 798             /* Update vectorial force */
 799             fix1             = _mm256_add_pd(fix1,tx);
 800             fiy1             = _mm256_add_pd(fiy1,ty);
 801             fiz1             = _mm256_add_pd(fiz1,tz);
 802
 803             fjx0             = _mm256_add_pd(fjx0,tx);
 804             fjy0             = _mm256_add_pd(fjy0,ty);
 805             fjz0             = _mm256_add_pd(fjz0,tz);
 806
 807             /**************************
 808              * CALCULATE INTERACTIONS *
 809              **************************/
 810
 811             /* Compute parameters for interactions between i and j atoms */
 812             qq20             = _mm256_mul_pd(iq2,jq0);
 813
 814             /* COULOMB ELECTROSTATICS */
 815             velec            = _mm256_mul_pd(qq20,rinv20);
 816             felec            = _mm256_mul_pd(velec,rinvsq20);
 817
 818             fscal            = felec;
 819
 820             /* Calculate temporary vectorial force */
 821             tx               = _mm256_mul_pd(fscal,dx20);
 822             ty               = _mm256_mul_pd(fscal,dy20);
 823             tz               = _mm256_mul_pd(fscal,dz20);
 824
 825             /* Update vectorial force */
 826             fix2             = _mm256_add_pd(fix2,tx);
 827             fiy2             = _mm256_add_pd(fiy2,ty);
 828             fiz2             = _mm256_add_pd(fiz2,tz);
 829
 830             fjx0             = _mm256_add_pd(fjx0,tx);
 831             fjy0             = _mm256_add_pd(fjy0,ty);
 832             fjz0             = _mm256_add_pd(fjz0,tz);
 833
 834             fjptrA             = f+j_coord_offsetA;
 835             fjptrB             = f+j_coord_offsetB;
 836             fjptrC             = f+j_coord_offsetC;
 837             fjptrD             = f+j_coord_offsetD;
 838
 839             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 840
 841             /* Inner loop uses 88 flops */
 842         }
 843
 844         if(jidx<j_index_end)
 845         {
 846
 847             /* Get j neighbor index, and coordinate index */
 848             jnrlistA         = jjnr[jidx];
 849             jnrlistB         = jjnr[jidx+1];
 850             jnrlistC         = jjnr[jidx+2];
 851             jnrlistD         = jjnr[jidx+3];
 852             /* Sign of each element will be negative for non-real atoms.
 853              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 854              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 855              */
 856             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 857
 858             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 859             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 860             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 861
 862             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 863             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 864             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 865             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 866             j_coord_offsetA  = DIM*jnrA;
 867             j_coord_offsetB  = DIM*jnrB;
 868             j_coord_offsetC  = DIM*jnrC;
 869             j_coord_offsetD  = DIM*jnrD;
 870
 871             /* load j atom coordinates */
 872             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 873                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 874                                                  &jx0,&jy0,&jz0);
 875
 876             /* Calculate displacement vector */
 877             dx00             = _mm256_sub_pd(ix0,jx0);
 878             dy00             = _mm256_sub_pd(iy0,jy0);
 879             dz00             = _mm256_sub_pd(iz0,jz0);
 880             dx10             = _mm256_sub_pd(ix1,jx0);
 881             dy10             = _mm256_sub_pd(iy1,jy0);
 882             dz10             = _mm256_sub_pd(iz1,jz0);
 883             dx20             = _mm256_sub_pd(ix2,jx0);
 884             dy20             = _mm256_sub_pd(iy2,jy0);
 885             dz20             = _mm256_sub_pd(iz2,jz0);
 886
 887             /* Calculate squared distance and things based on it */
 888             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 889             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 890             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 891
 892             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 893             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 894             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 895
 896             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 897             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 898             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 899
 900             /* Load parameters for j particles */
 901             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 902                                                                  charge+jnrC+0,charge+jnrD+0);
 903             vdwjidx0A        = 2*vdwtype[jnrA+0];
 904             vdwjidx0B        = 2*vdwtype[jnrB+0];
 905             vdwjidx0C        = 2*vdwtype[jnrC+0];
 906             vdwjidx0D        = 2*vdwtype[jnrD+0];
 907
 908             fjx0             = _mm256_setzero_pd();
 909             fjy0             = _mm256_setzero_pd();
 910             fjz0             = _mm256_setzero_pd();
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* Compute parameters for interactions between i and j atoms */
 917             qq00             = _mm256_mul_pd(iq0,jq0);
 918             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 919                                             vdwioffsetptr0+vdwjidx0B,
 920                                             vdwioffsetptr0+vdwjidx0C,
 921                                             vdwioffsetptr0+vdwjidx0D,
 922                                             &c6_00,&c12_00);
 923
 924             /* COULOMB ELECTROSTATICS */
 925             velec            = _mm256_mul_pd(qq00,rinv00);
 926             felec            = _mm256_mul_pd(velec,rinvsq00);
 927
 928             /* LENNARD-JONES DISPERSION/REPULSION */
 929
 930             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 931             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 932
 933             fscal            = _mm256_add_pd(felec,fvdw);
 934
 935             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = _mm256_mul_pd(fscal,dx00);
 939             ty               = _mm256_mul_pd(fscal,dy00);
 940             tz               = _mm256_mul_pd(fscal,dz00);
 941
 942             /* Update vectorial force */
 943             fix0             = _mm256_add_pd(fix0,tx);
 944             fiy0             = _mm256_add_pd(fiy0,ty);
 945             fiz0             = _mm256_add_pd(fiz0,tz);
 946
 947             fjx0             = _mm256_add_pd(fjx0,tx);
 948             fjy0             = _mm256_add_pd(fjy0,ty);
 949             fjz0             = _mm256_add_pd(fjz0,tz);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             /* Compute parameters for interactions between i and j atoms */
 956             qq10             = _mm256_mul_pd(iq1,jq0);
 957
 958             /* COULOMB ELECTROSTATICS */
 959             velec            = _mm256_mul_pd(qq10,rinv10);
 960             felec            = _mm256_mul_pd(velec,rinvsq10);
 961
 962             fscal            = felec;
 963
 964             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = _mm256_mul_pd(fscal,dx10);
 968             ty               = _mm256_mul_pd(fscal,dy10);
 969             tz               = _mm256_mul_pd(fscal,dz10);
 970
 971             /* Update vectorial force */
 972             fix1             = _mm256_add_pd(fix1,tx);
 973             fiy1             = _mm256_add_pd(fiy1,ty);
 974             fiz1             = _mm256_add_pd(fiz1,tz);
 975
 976             fjx0             = _mm256_add_pd(fjx0,tx);
 977             fjy0             = _mm256_add_pd(fjy0,ty);
 978             fjz0             = _mm256_add_pd(fjz0,tz);
 979
 980             /**************************
 981              * CALCULATE INTERACTIONS *
 982              **************************/
 983
 984             /* Compute parameters for interactions between i and j atoms */
 985             qq20             = _mm256_mul_pd(iq2,jq0);
 986
 987             /* COULOMB ELECTROSTATICS */
 988             velec            = _mm256_mul_pd(qq20,rinv20);
 989             felec            = _mm256_mul_pd(velec,rinvsq20);
 990
 991             fscal            = felec;
 992
 993             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = _mm256_mul_pd(fscal,dx20);
 997             ty               = _mm256_mul_pd(fscal,dy20);
 998             tz               = _mm256_mul_pd(fscal,dz20);
 999
1000             /* Update vectorial force */
1001             fix2             = _mm256_add_pd(fix2,tx);
1002             fiy2             = _mm256_add_pd(fiy2,ty);
1003             fiz2             = _mm256_add_pd(fiz2,tz);
1004
1005             fjx0             = _mm256_add_pd(fjx0,tx);
1006             fjy0             = _mm256_add_pd(fjy0,ty);
1007             fjz0             = _mm256_add_pd(fjz0,tz);
1008
1009             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1010             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1011             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1012             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1013
1014             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1015
1016             /* Inner loop uses 88 flops */
1017         }
1018
1019         /* End of innermost loop */
1020
1021         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1022                                                  f+i_coord_offset,fshift+i_shift_offset);
1023
1024         /* Increment number of inner iterations */
1025         inneriter                  += j_index_end - j_index_start;
1026
1027         /* Outer loop uses 18 flops */
1028     }
1029
1030     /* Increment number of outer iterations */
1031     outeriter        += nri;
1032
1033     /* Update outer/inner flops */
1034
1035     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);
1036 }