src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single 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_128_fma_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  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_128, 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              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 101     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 102     __m128           dummy_mask,cutoff_mask;
 103     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 104     __m128           one     = _mm_set1_ps(1.0);
 105     __m128           two     = _mm_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_ps(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_ps(fr->ic->k_rf);
 120     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_ps(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 129     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 130     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     for(iidx=0;iidx<4*DIM;iidx++)
 144     {
 145         scratch[iidx] = 0.0;
 146     }
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 164                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 165
 166         fix0             = _mm_setzero_ps();
 167         fiy0             = _mm_setzero_ps();
 168         fiz0             = _mm_setzero_ps();
 169         fix1             = _mm_setzero_ps();
 170         fiy1             = _mm_setzero_ps();
 171         fiz1             = _mm_setzero_ps();
 172         fix2             = _mm_setzero_ps();
 173         fiy2             = _mm_setzero_ps();
 174         fiz2             = _mm_setzero_ps();
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm_setzero_ps();
 178         vvdwsum          = _mm_setzero_ps();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193
 194             /* load j atom coordinates */
 195             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                               x+j_coord_offsetC,x+j_coord_offsetD,
 197                                               &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm_sub_ps(ix0,jx0);
 201             dy00             = _mm_sub_ps(iy0,jy0);
 202             dz00             = _mm_sub_ps(iz0,jz0);
 203             dx10             = _mm_sub_ps(ix1,jx0);
 204             dy10             = _mm_sub_ps(iy1,jy0);
 205             dz10             = _mm_sub_ps(iz1,jz0);
 206             dx20             = _mm_sub_ps(ix2,jx0);
 207             dy20             = _mm_sub_ps(iy2,jy0);
 208             dz20             = _mm_sub_ps(iz2,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 212             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 213             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 214
 215             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 216             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 217             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 218
 219             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 220             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 221             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 222
 223             /* Load parameters for j particles */
 224             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 225                                                               charge+jnrC+0,charge+jnrD+0);
 226             vdwjidx0A        = 2*vdwtype[jnrA+0];
 227             vdwjidx0B        = 2*vdwtype[jnrB+0];
 228             vdwjidx0C        = 2*vdwtype[jnrC+0];
 229             vdwjidx0D        = 2*vdwtype[jnrD+0];
 230
 231             fjx0             = _mm_setzero_ps();
 232             fjy0             = _mm_setzero_ps();
 233             fjz0             = _mm_setzero_ps();
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             qq00             = _mm_mul_ps(iq0,jq0);
 241             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 242                                          vdwparam+vdwioffset0+vdwjidx0B,
 243                                          vdwparam+vdwioffset0+vdwjidx0C,
 244                                          vdwparam+vdwioffset0+vdwjidx0D,
 245                                          &c6_00,&c12_00);
 246
 247             /* REACTION-FIELD ELECTROSTATICS */
 248             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 249             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 250
 251             /* LENNARD-JONES DISPERSION/REPULSION */
 252
 253             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 254             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 255             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 256             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 257             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 258
 259             /* Update potential sum for this i atom from the interaction with this j atom. */
 260             velecsum         = _mm_add_ps(velecsum,velec);
 261             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 262
 263             fscal            = _mm_add_ps(felec,fvdw);
 264
 265              /* Update vectorial force */
 266             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 267             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 268             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 269
 270             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 271             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 272             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             /* Compute parameters for interactions between i and j atoms */
 279             qq10             = _mm_mul_ps(iq1,jq0);
 280
 281             /* REACTION-FIELD ELECTROSTATICS */
 282             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 283             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             velecsum         = _mm_add_ps(velecsum,velec);
 287
 288             fscal            = felec;
 289
 290              /* Update vectorial force */
 291             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 292             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 293             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 294
 295             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 296             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 297             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             /* Compute parameters for interactions between i and j atoms */
 304             qq20             = _mm_mul_ps(iq2,jq0);
 305
 306             /* REACTION-FIELD ELECTROSTATICS */
 307             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 308             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             velecsum         = _mm_add_ps(velecsum,velec);
 312
 313             fscal            = felec;
 314
 315              /* Update vectorial force */
 316             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 317             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 318             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 319
 320             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 321             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 322             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 323
 324             fjptrA             = f+j_coord_offsetA;
 325             fjptrB             = f+j_coord_offsetB;
 326             fjptrC             = f+j_coord_offsetC;
 327             fjptrD             = f+j_coord_offsetD;
 328
 329             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 330
 331             /* Inner loop uses 117 flops */
 332         }
 333
 334         if(jidx<j_index_end)
 335         {
 336
 337             /* Get j neighbor index, and coordinate index */
 338             jnrlistA         = jjnr[jidx];
 339             jnrlistB         = jjnr[jidx+1];
 340             jnrlistC         = jjnr[jidx+2];
 341             jnrlistD         = jjnr[jidx+3];
 342             /* Sign of each element will be negative for non-real atoms.
 343              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 344              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 345              */
 346             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 347             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 348             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 349             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 350             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 351             j_coord_offsetA  = DIM*jnrA;
 352             j_coord_offsetB  = DIM*jnrB;
 353             j_coord_offsetC  = DIM*jnrC;
 354             j_coord_offsetD  = DIM*jnrD;
 355
 356             /* load j atom coordinates */
 357             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 358                                               x+j_coord_offsetC,x+j_coord_offsetD,
 359                                               &jx0,&jy0,&jz0);
 360
 361             /* Calculate displacement vector */
 362             dx00             = _mm_sub_ps(ix0,jx0);
 363             dy00             = _mm_sub_ps(iy0,jy0);
 364             dz00             = _mm_sub_ps(iz0,jz0);
 365             dx10             = _mm_sub_ps(ix1,jx0);
 366             dy10             = _mm_sub_ps(iy1,jy0);
 367             dz10             = _mm_sub_ps(iz1,jz0);
 368             dx20             = _mm_sub_ps(ix2,jx0);
 369             dy20             = _mm_sub_ps(iy2,jy0);
 370             dz20             = _mm_sub_ps(iz2,jz0);
 371
 372             /* Calculate squared distance and things based on it */
 373             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 374             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 375             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 376
 377             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 378             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 379             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 380
 381             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 382             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 383             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 384
 385             /* Load parameters for j particles */
 386             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 387                                                               charge+jnrC+0,charge+jnrD+0);
 388             vdwjidx0A        = 2*vdwtype[jnrA+0];
 389             vdwjidx0B        = 2*vdwtype[jnrB+0];
 390             vdwjidx0C        = 2*vdwtype[jnrC+0];
 391             vdwjidx0D        = 2*vdwtype[jnrD+0];
 392
 393             fjx0             = _mm_setzero_ps();
 394             fjy0             = _mm_setzero_ps();
 395             fjz0             = _mm_setzero_ps();
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             /* Compute parameters for interactions between i and j atoms */
 402             qq00             = _mm_mul_ps(iq0,jq0);
 403             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 404                                          vdwparam+vdwioffset0+vdwjidx0B,
 405                                          vdwparam+vdwioffset0+vdwjidx0C,
 406                                          vdwparam+vdwioffset0+vdwjidx0D,
 407                                          &c6_00,&c12_00);
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 411             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 412
 413             /* LENNARD-JONES DISPERSION/REPULSION */
 414
 415             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 416             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 417             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 418             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 419             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 420
 421             /* Update potential sum for this i atom from the interaction with this j atom. */
 422             velec            = _mm_andnot_ps(dummy_mask,velec);
 423             velecsum         = _mm_add_ps(velecsum,velec);
 424             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 425             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 426
 427             fscal            = _mm_add_ps(felec,fvdw);
 428
 429             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 430
 431              /* Update vectorial force */
 432             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 433             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 434             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 435
 436             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 437             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 438             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             /* Compute parameters for interactions between i and j atoms */
 445             qq10             = _mm_mul_ps(iq1,jq0);
 446
 447             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 449             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velec            = _mm_andnot_ps(dummy_mask,velec);
 453             velecsum         = _mm_add_ps(velecsum,velec);
 454
 455             fscal            = felec;
 456
 457             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 458
 459              /* Update vectorial force */
 460             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 461             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 462             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 463
 464             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 465             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 466             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             /* Compute parameters for interactions between i and j atoms */
 473             qq20             = _mm_mul_ps(iq2,jq0);
 474
 475             /* REACTION-FIELD ELECTROSTATICS */
 476             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 477             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velec            = _mm_andnot_ps(dummy_mask,velec);
 481             velecsum         = _mm_add_ps(velecsum,velec);
 482
 483             fscal            = felec;
 484
 485             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 486
 487              /* Update vectorial force */
 488             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 489             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 490             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 491
 492             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 493             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 494             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 495
 496             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 497             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 498             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 499             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 500
 501             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 502
 503             /* Inner loop uses 117 flops */
 504         }
 505
 506         /* End of innermost loop */
 507
 508         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 509                                               f+i_coord_offset,fshift+i_shift_offset);
 510
 511         ggid                        = gid[iidx];
 512         /* Update potential energies */
 513         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 514         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 515
 516         /* Increment number of inner iterations */
 517         inneriter                  += j_index_end - j_index_start;
 518
 519         /* Outer loop uses 20 flops */
 520     }
 521
 522     /* Increment number of outer iterations */
 523     outeriter        += nri;
 524
 525     /* Update outer/inner flops */
 526
 527     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*117);
 528 }
 529 /*
 530  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 531  * Electrostatics interaction: ReactionField
 532  * VdW interaction:            LennardJones
 533  * Geometry:                   Water3-Particle
 534  * Calculate force/pot:        Force
 535  */
 536 void
 537 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 538                     (t_nblist                    * gmx_restrict       nlist,
 539                      rvec                        * gmx_restrict          xx,
 540                      rvec                        * gmx_restrict          ff,
 541                      t_forcerec                  * gmx_restrict          fr,
 542                      t_mdatoms                   * gmx_restrict     mdatoms,
 543                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 544                      t_nrnb                      * gmx_restrict        nrnb)
 545 {
 546     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 547      * just 0 for non-waters.
 548      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 549      * jnr indices corresponding to data put in the four positions in the SIMD register.
 550      */
 551     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 552     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 553     int              jnrA,jnrB,jnrC,jnrD;
 554     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 555     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 556     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 557     real             rcutoff_scalar;
 558     real             *shiftvec,*fshift,*x,*f;
 559     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 560     real             scratch[4*DIM];
 561     __m128           fscal,rcutoff,rcutoff2,jidxall;
 562     int              vdwioffset0;
 563     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 564     int              vdwioffset1;
 565     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 566     int              vdwioffset2;
 567     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 568     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 569     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 570     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 571     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 572     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 573     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 574     real             *charge;
 575     int              nvdwtype;
 576     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 577     int              *vdwtype;
 578     real             *vdwparam;
 579     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 580     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 581     __m128           dummy_mask,cutoff_mask;
 582     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 583     __m128           one     = _mm_set1_ps(1.0);
 584     __m128           two     = _mm_set1_ps(2.0);
 585     x                = xx[0];
 586     f                = ff[0];
 587
 588     nri              = nlist->nri;
 589     iinr             = nlist->iinr;
 590     jindex           = nlist->jindex;
 591     jjnr             = nlist->jjnr;
 592     shiftidx         = nlist->shift;
 593     gid              = nlist->gid;
 594     shiftvec         = fr->shift_vec[0];
 595     fshift           = fr->fshift[0];
 596     facel            = _mm_set1_ps(fr->epsfac);
 597     charge           = mdatoms->chargeA;
 598     krf              = _mm_set1_ps(fr->ic->k_rf);
 599     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 600     crf              = _mm_set1_ps(fr->ic->c_rf);
 601     nvdwtype         = fr->ntype;
 602     vdwparam         = fr->nbfp;
 603     vdwtype          = mdatoms->typeA;
 604
 605     /* Setup water-specific parameters */
 606     inr              = nlist->iinr[0];
 607     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 608     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 609     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 610     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 611
 612     /* Avoid stupid compiler warnings */
 613     jnrA = jnrB = jnrC = jnrD = 0;
 614     j_coord_offsetA = 0;
 615     j_coord_offsetB = 0;
 616     j_coord_offsetC = 0;
 617     j_coord_offsetD = 0;
 618
 619     outeriter        = 0;
 620     inneriter        = 0;
 621
 622     for(iidx=0;iidx<4*DIM;iidx++)
 623     {
 624         scratch[iidx] = 0.0;
 625     }
 626
 627     /* Start outer loop over neighborlists */
 628     for(iidx=0; iidx<nri; iidx++)
 629     {
 630         /* Load shift vector for this list */
 631         i_shift_offset   = DIM*shiftidx[iidx];
 632
 633         /* Load limits for loop over neighbors */
 634         j_index_start    = jindex[iidx];
 635         j_index_end      = jindex[iidx+1];
 636
 637         /* Get outer coordinate index */
 638         inr              = iinr[iidx];
 639         i_coord_offset   = DIM*inr;
 640
 641         /* Load i particle coords and add shift vector */
 642         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 643                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 644
 645         fix0             = _mm_setzero_ps();
 646         fiy0             = _mm_setzero_ps();
 647         fiz0             = _mm_setzero_ps();
 648         fix1             = _mm_setzero_ps();
 649         fiy1             = _mm_setzero_ps();
 650         fiz1             = _mm_setzero_ps();
 651         fix2             = _mm_setzero_ps();
 652         fiy2             = _mm_setzero_ps();
 653         fiz2             = _mm_setzero_ps();
 654
 655         /* Start inner kernel loop */
 656         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 657         {
 658
 659             /* Get j neighbor index, and coordinate index */
 660             jnrA             = jjnr[jidx];
 661             jnrB             = jjnr[jidx+1];
 662             jnrC             = jjnr[jidx+2];
 663             jnrD             = jjnr[jidx+3];
 664             j_coord_offsetA  = DIM*jnrA;
 665             j_coord_offsetB  = DIM*jnrB;
 666             j_coord_offsetC  = DIM*jnrC;
 667             j_coord_offsetD  = DIM*jnrD;
 668
 669             /* load j atom coordinates */
 670             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 671                                               x+j_coord_offsetC,x+j_coord_offsetD,
 672                                               &jx0,&jy0,&jz0);
 673
 674             /* Calculate displacement vector */
 675             dx00             = _mm_sub_ps(ix0,jx0);
 676             dy00             = _mm_sub_ps(iy0,jy0);
 677             dz00             = _mm_sub_ps(iz0,jz0);
 678             dx10             = _mm_sub_ps(ix1,jx0);
 679             dy10             = _mm_sub_ps(iy1,jy0);
 680             dz10             = _mm_sub_ps(iz1,jz0);
 681             dx20             = _mm_sub_ps(ix2,jx0);
 682             dy20             = _mm_sub_ps(iy2,jy0);
 683             dz20             = _mm_sub_ps(iz2,jz0);
 684
 685             /* Calculate squared distance and things based on it */
 686             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 687             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 688             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 689
 690             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 691             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 692             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 693
 694             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 695             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 696             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 697
 698             /* Load parameters for j particles */
 699             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 700                                                               charge+jnrC+0,charge+jnrD+0);
 701             vdwjidx0A        = 2*vdwtype[jnrA+0];
 702             vdwjidx0B        = 2*vdwtype[jnrB+0];
 703             vdwjidx0C        = 2*vdwtype[jnrC+0];
 704             vdwjidx0D        = 2*vdwtype[jnrD+0];
 705
 706             fjx0             = _mm_setzero_ps();
 707             fjy0             = _mm_setzero_ps();
 708             fjz0             = _mm_setzero_ps();
 709
 710             /**************************
 711              * CALCULATE INTERACTIONS *
 712              **************************/
 713
 714             /* Compute parameters for interactions between i and j atoms */
 715             qq00             = _mm_mul_ps(iq0,jq0);
 716             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 717                                          vdwparam+vdwioffset0+vdwjidx0B,
 718                                          vdwparam+vdwioffset0+vdwjidx0C,
 719                                          vdwparam+vdwioffset0+vdwjidx0D,
 720                                          &c6_00,&c12_00);
 721
 722             /* REACTION-FIELD ELECTROSTATICS */
 723             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 724
 725             /* LENNARD-JONES DISPERSION/REPULSION */
 726
 727             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 728             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 729
 730             fscal            = _mm_add_ps(felec,fvdw);
 731
 732              /* Update vectorial force */
 733             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 734             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 735             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 736
 737             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 738             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 739             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             /* Compute parameters for interactions between i and j atoms */
 746             qq10             = _mm_mul_ps(iq1,jq0);
 747
 748             /* REACTION-FIELD ELECTROSTATICS */
 749             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 750
 751             fscal            = felec;
 752
 753              /* Update vectorial force */
 754             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 755             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 756             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 757
 758             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 759             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 760             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             /* Compute parameters for interactions between i and j atoms */
 767             qq20             = _mm_mul_ps(iq2,jq0);
 768
 769             /* REACTION-FIELD ELECTROSTATICS */
 770             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 771
 772             fscal            = felec;
 773
 774              /* Update vectorial force */
 775             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 776             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 777             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 778
 779             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 780             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 781             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 782
 783             fjptrA             = f+j_coord_offsetA;
 784             fjptrB             = f+j_coord_offsetB;
 785             fjptrC             = f+j_coord_offsetC;
 786             fjptrD             = f+j_coord_offsetD;
 787
 788             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 789
 790             /* Inner loop uses 97 flops */
 791         }
 792
 793         if(jidx<j_index_end)
 794         {
 795
 796             /* Get j neighbor index, and coordinate index */
 797             jnrlistA         = jjnr[jidx];
 798             jnrlistB         = jjnr[jidx+1];
 799             jnrlistC         = jjnr[jidx+2];
 800             jnrlistD         = jjnr[jidx+3];
 801             /* Sign of each element will be negative for non-real atoms.
 802              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 803              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 804              */
 805             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 806             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 807             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 808             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 809             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 810             j_coord_offsetA  = DIM*jnrA;
 811             j_coord_offsetB  = DIM*jnrB;
 812             j_coord_offsetC  = DIM*jnrC;
 813             j_coord_offsetD  = DIM*jnrD;
 814
 815             /* load j atom coordinates */
 816             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 817                                               x+j_coord_offsetC,x+j_coord_offsetD,
 818                                               &jx0,&jy0,&jz0);
 819
 820             /* Calculate displacement vector */
 821             dx00             = _mm_sub_ps(ix0,jx0);
 822             dy00             = _mm_sub_ps(iy0,jy0);
 823             dz00             = _mm_sub_ps(iz0,jz0);
 824             dx10             = _mm_sub_ps(ix1,jx0);
 825             dy10             = _mm_sub_ps(iy1,jy0);
 826             dz10             = _mm_sub_ps(iz1,jz0);
 827             dx20             = _mm_sub_ps(ix2,jx0);
 828             dy20             = _mm_sub_ps(iy2,jy0);
 829             dz20             = _mm_sub_ps(iz2,jz0);
 830
 831             /* Calculate squared distance and things based on it */
 832             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 833             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 834             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 835
 836             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 837             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 838             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 839
 840             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 841             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 842             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 843
 844             /* Load parameters for j particles */
 845             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 846                                                               charge+jnrC+0,charge+jnrD+0);
 847             vdwjidx0A        = 2*vdwtype[jnrA+0];
 848             vdwjidx0B        = 2*vdwtype[jnrB+0];
 849             vdwjidx0C        = 2*vdwtype[jnrC+0];
 850             vdwjidx0D        = 2*vdwtype[jnrD+0];
 851
 852             fjx0             = _mm_setzero_ps();
 853             fjy0             = _mm_setzero_ps();
 854             fjz0             = _mm_setzero_ps();
 855
 856             /**************************
 857              * CALCULATE INTERACTIONS *
 858              **************************/
 859
 860             /* Compute parameters for interactions between i and j atoms */
 861             qq00             = _mm_mul_ps(iq0,jq0);
 862             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 863                                          vdwparam+vdwioffset0+vdwjidx0B,
 864                                          vdwparam+vdwioffset0+vdwjidx0C,
 865                                          vdwparam+vdwioffset0+vdwjidx0D,
 866                                          &c6_00,&c12_00);
 867
 868             /* REACTION-FIELD ELECTROSTATICS */
 869             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 870
 871             /* LENNARD-JONES DISPERSION/REPULSION */
 872
 873             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 874             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 875
 876             fscal            = _mm_add_ps(felec,fvdw);
 877
 878             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 879
 880              /* Update vectorial force */
 881             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 882             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 883             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 884
 885             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 886             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 887             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             /* Compute parameters for interactions between i and j atoms */
 894             qq10             = _mm_mul_ps(iq1,jq0);
 895
 896             /* REACTION-FIELD ELECTROSTATICS */
 897             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 902
 903              /* Update vectorial force */
 904             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 905             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 906             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 907
 908             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 909             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 910             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* Compute parameters for interactions between i and j atoms */
 917             qq20             = _mm_mul_ps(iq2,jq0);
 918
 919             /* REACTION-FIELD ELECTROSTATICS */
 920             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 925
 926              /* Update vectorial force */
 927             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 928             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 929             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 930
 931             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 932             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 933             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 934
 935             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 936             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 937             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 938             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 939
 940             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 941
 942             /* Inner loop uses 97 flops */
 943         }
 944
 945         /* End of innermost loop */
 946
 947         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 948                                               f+i_coord_offset,fshift+i_shift_offset);
 949
 950         /* Increment number of inner iterations */
 951         inneriter                  += j_index_end - j_index_start;
 952
 953         /* Outer loop uses 18 flops */
 954     }
 955
 956     /* Increment number of outer iterations */
 957     outeriter        += nri;
 958
 959     /* Update outer/inner flops */
 960
 961     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);
 962 }