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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 103     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 104     __m128           dummy_mask,cutoff_mask;
 105     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 106     __m128           one     = _mm_set1_ps(1.0);
 107     __m128           two     = _mm_set1_ps(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            = _mm_set1_ps(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm_set1_ps(fr->ic->k_rf);
 122     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 123     crf              = _mm_set1_ps(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 131     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 132     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = jnrC = jnrD = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139     j_coord_offsetC = 0;
 140     j_coord_offsetD = 0;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     for(iidx=0;iidx<4*DIM;iidx++)
 146     {
 147         scratch[iidx] = 0.0;
 148     }
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 166                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 167
 168         fix0             = _mm_setzero_ps();
 169         fiy0             = _mm_setzero_ps();
 170         fiz0             = _mm_setzero_ps();
 171         fix1             = _mm_setzero_ps();
 172         fiy1             = _mm_setzero_ps();
 173         fiz1             = _mm_setzero_ps();
 174         fix2             = _mm_setzero_ps();
 175         fiy2             = _mm_setzero_ps();
 176         fiz2             = _mm_setzero_ps();
 177
 178         /* Reset potential sums */
 179         velecsum         = _mm_setzero_ps();
 180         vvdwsum          = _mm_setzero_ps();
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 184         {
 185
 186             /* Get j neighbor index, and coordinate index */
 187             jnrA             = jjnr[jidx];
 188             jnrB             = jjnr[jidx+1];
 189             jnrC             = jjnr[jidx+2];
 190             jnrD             = jjnr[jidx+3];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193             j_coord_offsetC  = DIM*jnrC;
 194             j_coord_offsetD  = DIM*jnrD;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               x+j_coord_offsetC,x+j_coord_offsetD,
 199                                               &jx0,&jy0,&jz0);
 200
 201             /* Calculate displacement vector */
 202             dx00             = _mm_sub_ps(ix0,jx0);
 203             dy00             = _mm_sub_ps(iy0,jy0);
 204             dz00             = _mm_sub_ps(iz0,jz0);
 205             dx10             = _mm_sub_ps(ix1,jx0);
 206             dy10             = _mm_sub_ps(iy1,jy0);
 207             dz10             = _mm_sub_ps(iz1,jz0);
 208             dx20             = _mm_sub_ps(ix2,jx0);
 209             dy20             = _mm_sub_ps(iy2,jy0);
 210             dz20             = _mm_sub_ps(iz2,jz0);
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 214             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 215             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 216
 217             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 218             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 219             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 220
 221             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 222             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 223             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 224
 225             /* Load parameters for j particles */
 226             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 227                                                               charge+jnrC+0,charge+jnrD+0);
 228             vdwjidx0A        = 2*vdwtype[jnrA+0];
 229             vdwjidx0B        = 2*vdwtype[jnrB+0];
 230             vdwjidx0C        = 2*vdwtype[jnrC+0];
 231             vdwjidx0D        = 2*vdwtype[jnrD+0];
 232
 233             fjx0             = _mm_setzero_ps();
 234             fjy0             = _mm_setzero_ps();
 235             fjz0             = _mm_setzero_ps();
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             /* Compute parameters for interactions between i and j atoms */
 242             qq00             = _mm_mul_ps(iq0,jq0);
 243             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 244                                          vdwparam+vdwioffset0+vdwjidx0B,
 245                                          vdwparam+vdwioffset0+vdwjidx0C,
 246                                          vdwparam+vdwioffset0+vdwjidx0D,
 247                                          &c6_00,&c12_00);
 248
 249             /* REACTION-FIELD ELECTROSTATICS */
 250             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 251             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 252
 253             /* LENNARD-JONES DISPERSION/REPULSION */
 254
 255             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 256             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 257             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 258             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 259             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velecsum         = _mm_add_ps(velecsum,velec);
 263             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 264
 265             fscal            = _mm_add_ps(felec,fvdw);
 266
 267              /* Update vectorial force */
 268             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 269             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 270             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 271
 272             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 273             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 274             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             /* Compute parameters for interactions between i and j atoms */
 281             qq10             = _mm_mul_ps(iq1,jq0);
 282
 283             /* REACTION-FIELD ELECTROSTATICS */
 284             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 285             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 286
 287             /* Update potential sum for this i atom from the interaction with this j atom. */
 288             velecsum         = _mm_add_ps(velecsum,velec);
 289
 290             fscal            = felec;
 291
 292              /* Update vectorial force */
 293             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 294             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 295             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 296
 297             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 298             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 299             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             /* Compute parameters for interactions between i and j atoms */
 306             qq20             = _mm_mul_ps(iq2,jq0);
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 310             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             velecsum         = _mm_add_ps(velecsum,velec);
 314
 315             fscal            = felec;
 316
 317              /* Update vectorial force */
 318             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 319             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 320             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 321
 322             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 323             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 324             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 325
 326             fjptrA             = f+j_coord_offsetA;
 327             fjptrB             = f+j_coord_offsetB;
 328             fjptrC             = f+j_coord_offsetC;
 329             fjptrD             = f+j_coord_offsetD;
 330
 331             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 332
 333             /* Inner loop uses 117 flops */
 334         }
 335
 336         if(jidx<j_index_end)
 337         {
 338
 339             /* Get j neighbor index, and coordinate index */
 340             jnrlistA         = jjnr[jidx];
 341             jnrlistB         = jjnr[jidx+1];
 342             jnrlistC         = jjnr[jidx+2];
 343             jnrlistD         = jjnr[jidx+3];
 344             /* Sign of each element will be negative for non-real atoms.
 345              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 346              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 347              */
 348             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 349             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 350             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 351             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 352             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 353             j_coord_offsetA  = DIM*jnrA;
 354             j_coord_offsetB  = DIM*jnrB;
 355             j_coord_offsetC  = DIM*jnrC;
 356             j_coord_offsetD  = DIM*jnrD;
 357
 358             /* load j atom coordinates */
 359             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 360                                               x+j_coord_offsetC,x+j_coord_offsetD,
 361                                               &jx0,&jy0,&jz0);
 362
 363             /* Calculate displacement vector */
 364             dx00             = _mm_sub_ps(ix0,jx0);
 365             dy00             = _mm_sub_ps(iy0,jy0);
 366             dz00             = _mm_sub_ps(iz0,jz0);
 367             dx10             = _mm_sub_ps(ix1,jx0);
 368             dy10             = _mm_sub_ps(iy1,jy0);
 369             dz10             = _mm_sub_ps(iz1,jz0);
 370             dx20             = _mm_sub_ps(ix2,jx0);
 371             dy20             = _mm_sub_ps(iy2,jy0);
 372             dz20             = _mm_sub_ps(iz2,jz0);
 373
 374             /* Calculate squared distance and things based on it */
 375             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 376             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 377             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 378
 379             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 380             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 381             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 382
 383             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 384             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 385             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 386
 387             /* Load parameters for j particles */
 388             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 389                                                               charge+jnrC+0,charge+jnrD+0);
 390             vdwjidx0A        = 2*vdwtype[jnrA+0];
 391             vdwjidx0B        = 2*vdwtype[jnrB+0];
 392             vdwjidx0C        = 2*vdwtype[jnrC+0];
 393             vdwjidx0D        = 2*vdwtype[jnrD+0];
 394
 395             fjx0             = _mm_setzero_ps();
 396             fjy0             = _mm_setzero_ps();
 397             fjz0             = _mm_setzero_ps();
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             /* Compute parameters for interactions between i and j atoms */
 404             qq00             = _mm_mul_ps(iq0,jq0);
 405             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 406                                          vdwparam+vdwioffset0+vdwjidx0B,
 407                                          vdwparam+vdwioffset0+vdwjidx0C,
 408                                          vdwparam+vdwioffset0+vdwjidx0D,
 409                                          &c6_00,&c12_00);
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 413             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 414
 415             /* LENNARD-JONES DISPERSION/REPULSION */
 416
 417             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 418             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 419             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 420             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 421             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velec            = _mm_andnot_ps(dummy_mask,velec);
 425             velecsum         = _mm_add_ps(velecsum,velec);
 426             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 427             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 428
 429             fscal            = _mm_add_ps(felec,fvdw);
 430
 431             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 432
 433              /* Update vectorial force */
 434             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 435             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 436             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 437
 438             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 439             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 440             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq10             = _mm_mul_ps(iq1,jq0);
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 451             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm_andnot_ps(dummy_mask,velec);
 455             velecsum         = _mm_add_ps(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 460
 461              /* Update vectorial force */
 462             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 463             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 464             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 465
 466             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 467             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 468             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* Compute parameters for interactions between i and j atoms */
 475             qq20             = _mm_mul_ps(iq2,jq0);
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 479             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velec            = _mm_andnot_ps(dummy_mask,velec);
 483             velecsum         = _mm_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 488
 489              /* Update vectorial force */
 490             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 491             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 492             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 493
 494             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 495             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 496             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 497
 498             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 499             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 500             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 501             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 502
 503             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 504
 505             /* Inner loop uses 117 flops */
 506         }
 507
 508         /* End of innermost loop */
 509
 510         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 511                                               f+i_coord_offset,fshift+i_shift_offset);
 512
 513         ggid                        = gid[iidx];
 514         /* Update potential energies */
 515         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 516         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 517
 518         /* Increment number of inner iterations */
 519         inneriter                  += j_index_end - j_index_start;
 520
 521         /* Outer loop uses 20 flops */
 522     }
 523
 524     /* Increment number of outer iterations */
 525     outeriter        += nri;
 526
 527     /* Update outer/inner flops */
 528
 529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*117);
 530 }
 531 /*
 532  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 533  * Electrostatics interaction: ReactionField
 534  * VdW interaction:            LennardJones
 535  * Geometry:                   Water3-Particle
 536  * Calculate force/pot:        Force
 537  */
 538 void
 539 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 540                     (t_nblist                    * gmx_restrict       nlist,
 541                      rvec                        * gmx_restrict          xx,
 542                      rvec                        * gmx_restrict          ff,
 543                      t_forcerec                  * gmx_restrict          fr,
 544                      t_mdatoms                   * gmx_restrict     mdatoms,
 545                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 546                      t_nrnb                      * gmx_restrict        nrnb)
 547 {
 548     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 549      * just 0 for non-waters.
 550      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 551      * jnr indices corresponding to data put in the four positions in the SIMD register.
 552      */
 553     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 554     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 555     int              jnrA,jnrB,jnrC,jnrD;
 556     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 557     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 558     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 559     real             rcutoff_scalar;
 560     real             *shiftvec,*fshift,*x,*f;
 561     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 562     real             scratch[4*DIM];
 563     __m128           fscal,rcutoff,rcutoff2,jidxall;
 564     int              vdwioffset0;
 565     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 566     int              vdwioffset1;
 567     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 568     int              vdwioffset2;
 569     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 570     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 571     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 572     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 573     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 574     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 575     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 576     real             *charge;
 577     int              nvdwtype;
 578     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 579     int              *vdwtype;
 580     real             *vdwparam;
 581     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 582     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 583     __m128           dummy_mask,cutoff_mask;
 584     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 585     __m128           one     = _mm_set1_ps(1.0);
 586     __m128           two     = _mm_set1_ps(2.0);
 587     x                = xx[0];
 588     f                = ff[0];
 589
 590     nri              = nlist->nri;
 591     iinr             = nlist->iinr;
 592     jindex           = nlist->jindex;
 593     jjnr             = nlist->jjnr;
 594     shiftidx         = nlist->shift;
 595     gid              = nlist->gid;
 596     shiftvec         = fr->shift_vec[0];
 597     fshift           = fr->fshift[0];
 598     facel            = _mm_set1_ps(fr->epsfac);
 599     charge           = mdatoms->chargeA;
 600     krf              = _mm_set1_ps(fr->ic->k_rf);
 601     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 602     crf              = _mm_set1_ps(fr->ic->c_rf);
 603     nvdwtype         = fr->ntype;
 604     vdwparam         = fr->nbfp;
 605     vdwtype          = mdatoms->typeA;
 606
 607     /* Setup water-specific parameters */
 608     inr              = nlist->iinr[0];
 609     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 610     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 611     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 612     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 613
 614     /* Avoid stupid compiler warnings */
 615     jnrA = jnrB = jnrC = jnrD = 0;
 616     j_coord_offsetA = 0;
 617     j_coord_offsetB = 0;
 618     j_coord_offsetC = 0;
 619     j_coord_offsetD = 0;
 620
 621     outeriter        = 0;
 622     inneriter        = 0;
 623
 624     for(iidx=0;iidx<4*DIM;iidx++)
 625     {
 626         scratch[iidx] = 0.0;
 627     }
 628
 629     /* Start outer loop over neighborlists */
 630     for(iidx=0; iidx<nri; iidx++)
 631     {
 632         /* Load shift vector for this list */
 633         i_shift_offset   = DIM*shiftidx[iidx];
 634
 635         /* Load limits for loop over neighbors */
 636         j_index_start    = jindex[iidx];
 637         j_index_end      = jindex[iidx+1];
 638
 639         /* Get outer coordinate index */
 640         inr              = iinr[iidx];
 641         i_coord_offset   = DIM*inr;
 642
 643         /* Load i particle coords and add shift vector */
 644         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 645                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 646
 647         fix0             = _mm_setzero_ps();
 648         fiy0             = _mm_setzero_ps();
 649         fiz0             = _mm_setzero_ps();
 650         fix1             = _mm_setzero_ps();
 651         fiy1             = _mm_setzero_ps();
 652         fiz1             = _mm_setzero_ps();
 653         fix2             = _mm_setzero_ps();
 654         fiy2             = _mm_setzero_ps();
 655         fiz2             = _mm_setzero_ps();
 656
 657         /* Start inner kernel loop */
 658         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 659         {
 660
 661             /* Get j neighbor index, and coordinate index */
 662             jnrA             = jjnr[jidx];
 663             jnrB             = jjnr[jidx+1];
 664             jnrC             = jjnr[jidx+2];
 665             jnrD             = jjnr[jidx+3];
 666             j_coord_offsetA  = DIM*jnrA;
 667             j_coord_offsetB  = DIM*jnrB;
 668             j_coord_offsetC  = DIM*jnrC;
 669             j_coord_offsetD  = DIM*jnrD;
 670
 671             /* load j atom coordinates */
 672             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 673                                               x+j_coord_offsetC,x+j_coord_offsetD,
 674                                               &jx0,&jy0,&jz0);
 675
 676             /* Calculate displacement vector */
 677             dx00             = _mm_sub_ps(ix0,jx0);
 678             dy00             = _mm_sub_ps(iy0,jy0);
 679             dz00             = _mm_sub_ps(iz0,jz0);
 680             dx10             = _mm_sub_ps(ix1,jx0);
 681             dy10             = _mm_sub_ps(iy1,jy0);
 682             dz10             = _mm_sub_ps(iz1,jz0);
 683             dx20             = _mm_sub_ps(ix2,jx0);
 684             dy20             = _mm_sub_ps(iy2,jy0);
 685             dz20             = _mm_sub_ps(iz2,jz0);
 686
 687             /* Calculate squared distance and things based on it */
 688             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 689             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 690             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 691
 692             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 693             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 694             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 695
 696             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 697             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 698             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 699
 700             /* Load parameters for j particles */
 701             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 702                                                               charge+jnrC+0,charge+jnrD+0);
 703             vdwjidx0A        = 2*vdwtype[jnrA+0];
 704             vdwjidx0B        = 2*vdwtype[jnrB+0];
 705             vdwjidx0C        = 2*vdwtype[jnrC+0];
 706             vdwjidx0D        = 2*vdwtype[jnrD+0];
 707
 708             fjx0             = _mm_setzero_ps();
 709             fjy0             = _mm_setzero_ps();
 710             fjz0             = _mm_setzero_ps();
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq00             = _mm_mul_ps(iq0,jq0);
 718             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 719                                          vdwparam+vdwioffset0+vdwjidx0B,
 720                                          vdwparam+vdwioffset0+vdwjidx0C,
 721                                          vdwparam+vdwioffset0+vdwjidx0D,
 722                                          &c6_00,&c12_00);
 723
 724             /* REACTION-FIELD ELECTROSTATICS */
 725             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 726
 727             /* LENNARD-JONES DISPERSION/REPULSION */
 728
 729             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 730             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 731
 732             fscal            = _mm_add_ps(felec,fvdw);
 733
 734              /* Update vectorial force */
 735             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 736             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 737             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 738
 739             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 740             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 741             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             /* Compute parameters for interactions between i and j atoms */
 748             qq10             = _mm_mul_ps(iq1,jq0);
 749
 750             /* REACTION-FIELD ELECTROSTATICS */
 751             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 752
 753             fscal            = felec;
 754
 755              /* Update vectorial force */
 756             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 757             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 758             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 759
 760             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 761             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 762             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 763
 764             /**************************
 765              * CALCULATE INTERACTIONS *
 766              **************************/
 767
 768             /* Compute parameters for interactions between i and j atoms */
 769             qq20             = _mm_mul_ps(iq2,jq0);
 770
 771             /* REACTION-FIELD ELECTROSTATICS */
 772             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 773
 774             fscal            = felec;
 775
 776              /* Update vectorial force */
 777             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 778             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 779             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 780
 781             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 782             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 783             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 784
 785             fjptrA             = f+j_coord_offsetA;
 786             fjptrB             = f+j_coord_offsetB;
 787             fjptrC             = f+j_coord_offsetC;
 788             fjptrD             = f+j_coord_offsetD;
 789
 790             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 791
 792             /* Inner loop uses 97 flops */
 793         }
 794
 795         if(jidx<j_index_end)
 796         {
 797
 798             /* Get j neighbor index, and coordinate index */
 799             jnrlistA         = jjnr[jidx];
 800             jnrlistB         = jjnr[jidx+1];
 801             jnrlistC         = jjnr[jidx+2];
 802             jnrlistD         = jjnr[jidx+3];
 803             /* Sign of each element will be negative for non-real atoms.
 804              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 805              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 806              */
 807             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 808             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 809             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 810             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 811             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 812             j_coord_offsetA  = DIM*jnrA;
 813             j_coord_offsetB  = DIM*jnrB;
 814             j_coord_offsetC  = DIM*jnrC;
 815             j_coord_offsetD  = DIM*jnrD;
 816
 817             /* load j atom coordinates */
 818             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 819                                               x+j_coord_offsetC,x+j_coord_offsetD,
 820                                               &jx0,&jy0,&jz0);
 821
 822             /* Calculate displacement vector */
 823             dx00             = _mm_sub_ps(ix0,jx0);
 824             dy00             = _mm_sub_ps(iy0,jy0);
 825             dz00             = _mm_sub_ps(iz0,jz0);
 826             dx10             = _mm_sub_ps(ix1,jx0);
 827             dy10             = _mm_sub_ps(iy1,jy0);
 828             dz10             = _mm_sub_ps(iz1,jz0);
 829             dx20             = _mm_sub_ps(ix2,jx0);
 830             dy20             = _mm_sub_ps(iy2,jy0);
 831             dz20             = _mm_sub_ps(iz2,jz0);
 832
 833             /* Calculate squared distance and things based on it */
 834             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 835             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 836             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 837
 838             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 839             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 840             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 841
 842             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 843             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 844             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 845
 846             /* Load parameters for j particles */
 847             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 848                                                               charge+jnrC+0,charge+jnrD+0);
 849             vdwjidx0A        = 2*vdwtype[jnrA+0];
 850             vdwjidx0B        = 2*vdwtype[jnrB+0];
 851             vdwjidx0C        = 2*vdwtype[jnrC+0];
 852             vdwjidx0D        = 2*vdwtype[jnrD+0];
 853
 854             fjx0             = _mm_setzero_ps();
 855             fjy0             = _mm_setzero_ps();
 856             fjz0             = _mm_setzero_ps();
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             /* Compute parameters for interactions between i and j atoms */
 863             qq00             = _mm_mul_ps(iq0,jq0);
 864             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 865                                          vdwparam+vdwioffset0+vdwjidx0B,
 866                                          vdwparam+vdwioffset0+vdwjidx0C,
 867                                          vdwparam+vdwioffset0+vdwjidx0D,
 868                                          &c6_00,&c12_00);
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 872
 873             /* LENNARD-JONES DISPERSION/REPULSION */
 874
 875             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 876             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 877
 878             fscal            = _mm_add_ps(felec,fvdw);
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882              /* Update vectorial force */
 883             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 884             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 885             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 886
 887             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 888             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 889             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             /* Compute parameters for interactions between i and j atoms */
 896             qq10             = _mm_mul_ps(iq1,jq0);
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 900
 901             fscal            = felec;
 902
 903             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 904
 905              /* Update vectorial force */
 906             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 907             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 908             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 909
 910             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 911             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 912             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             /* Compute parameters for interactions between i and j atoms */
 919             qq20             = _mm_mul_ps(iq2,jq0);
 920
 921             /* REACTION-FIELD ELECTROSTATICS */
 922             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 927
 928              /* Update vectorial force */
 929             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 930             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 931             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 932
 933             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 934             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 935             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 936
 937             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 938             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 939             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 940             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 941
 942             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 943
 944             /* Inner loop uses 97 flops */
 945         }
 946
 947         /* End of innermost loop */
 948
 949         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 950                                               f+i_coord_offset,fshift+i_shift_offset);
 951
 952         /* Increment number of inner iterations */
 953         inneriter                  += j_index_end - j_index_start;
 954
 955         /* Outer loop uses 18 flops */
 956     }
 957
 958     /* Increment number of outer iterations */
 959     outeriter        += nri;
 960
 961     /* Update outer/inner flops */
 962
 963     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);
 964 }