src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEw_VdwNone_GeomW4P1_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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  17  * Lesser General Public License for more details.
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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 "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwNone_GeomW4P1_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              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              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     __m128i          ewitab;
  99     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 100     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 101     real             *ewtab;
 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
 120     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 121     beta             = _mm_set1_ps(fr->ic->ewaldcoeff_q);
 122     beta2            = _mm_mul_ps(beta,beta);
 123     beta3            = _mm_mul_ps(beta,beta2);
 124     ewtab            = fr->ic->tabq_coul_FDV0;
 125     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 126     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 131     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 132     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = jnrC = jnrD = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138     j_coord_offsetC = 0;
 139     j_coord_offsetD = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     for(iidx=0;iidx<4*DIM;iidx++)
 145     {
 146         scratch[iidx] = 0.0;
 147     }
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 165                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 166
 167         fix1             = _mm_setzero_ps();
 168         fiy1             = _mm_setzero_ps();
 169         fiz1             = _mm_setzero_ps();
 170         fix2             = _mm_setzero_ps();
 171         fiy2             = _mm_setzero_ps();
 172         fiz2             = _mm_setzero_ps();
 173         fix3             = _mm_setzero_ps();
 174         fiy3             = _mm_setzero_ps();
 175         fiz3             = _mm_setzero_ps();
 176
 177         /* Reset potential sums */
 178         velecsum         = _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             dx10             = _mm_sub_ps(ix1,jx0);
 201             dy10             = _mm_sub_ps(iy1,jy0);
 202             dz10             = _mm_sub_ps(iz1,jz0);
 203             dx20             = _mm_sub_ps(ix2,jx0);
 204             dy20             = _mm_sub_ps(iy2,jy0);
 205             dz20             = _mm_sub_ps(iz2,jz0);
 206             dx30             = _mm_sub_ps(ix3,jx0);
 207             dy30             = _mm_sub_ps(iy3,jy0);
 208             dz30             = _mm_sub_ps(iz3,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 212             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 213             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 214
 215             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 216             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 217             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 218
 219             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 220             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 221             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 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
 227             fjx0             = _mm_setzero_ps();
 228             fjy0             = _mm_setzero_ps();
 229             fjz0             = _mm_setzero_ps();
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             r10              = _mm_mul_ps(rsq10,rinv10);
 236
 237             /* Compute parameters for interactions between i and j atoms */
 238             qq10             = _mm_mul_ps(iq1,jq0);
 239
 240             /* EWALD ELECTROSTATICS */
 241
 242             /* Analytical PME correction */
 243             zeta2            = _mm_mul_ps(beta2,rsq10);
 244             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 245             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 246             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 247             felec            = _mm_mul_ps(qq10,felec);
 248             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 249             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv10);
 250             velec            = _mm_mul_ps(qq10,velec);
 251
 252             /* Update potential sum for this i atom from the interaction with this j atom. */
 253             velecsum         = _mm_add_ps(velecsum,velec);
 254
 255             fscal            = felec;
 256
 257              /* Update vectorial force */
 258             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 259             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 260             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 261
 262             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 263             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 264             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             r20              = _mm_mul_ps(rsq20,rinv20);
 271
 272             /* Compute parameters for interactions between i and j atoms */
 273             qq20             = _mm_mul_ps(iq2,jq0);
 274
 275             /* EWALD ELECTROSTATICS */
 276
 277             /* Analytical PME correction */
 278             zeta2            = _mm_mul_ps(beta2,rsq20);
 279             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 280             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 281             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 282             felec            = _mm_mul_ps(qq20,felec);
 283             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 284             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv20);
 285             velec            = _mm_mul_ps(qq20,velec);
 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             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 294             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 295             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 296
 297             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 298             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 299             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             r30              = _mm_mul_ps(rsq30,rinv30);
 306
 307             /* Compute parameters for interactions between i and j atoms */
 308             qq30             = _mm_mul_ps(iq3,jq0);
 309
 310             /* EWALD ELECTROSTATICS */
 311
 312             /* Analytical PME correction */
 313             zeta2            = _mm_mul_ps(beta2,rsq30);
 314             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 315             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 316             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 317             felec            = _mm_mul_ps(qq30,felec);
 318             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 319             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv30);
 320             velec            = _mm_mul_ps(qq30,velec);
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velecsum         = _mm_add_ps(velecsum,velec);
 324
 325             fscal            = felec;
 326
 327              /* Update vectorial force */
 328             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 329             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 330             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 331
 332             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 333             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 334             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 335
 336             fjptrA             = f+j_coord_offsetA;
 337             fjptrB             = f+j_coord_offsetB;
 338             fjptrC             = f+j_coord_offsetC;
 339             fjptrD             = f+j_coord_offsetD;
 340
 341             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 342
 343             /* Inner loop uses 87 flops */
 344         }
 345
 346         if(jidx<j_index_end)
 347         {
 348
 349             /* Get j neighbor index, and coordinate index */
 350             jnrlistA         = jjnr[jidx];
 351             jnrlistB         = jjnr[jidx+1];
 352             jnrlistC         = jjnr[jidx+2];
 353             jnrlistD         = jjnr[jidx+3];
 354             /* Sign of each element will be negative for non-real atoms.
 355              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 356              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 357              */
 358             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 359             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 360             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 361             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 362             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 363             j_coord_offsetA  = DIM*jnrA;
 364             j_coord_offsetB  = DIM*jnrB;
 365             j_coord_offsetC  = DIM*jnrC;
 366             j_coord_offsetD  = DIM*jnrD;
 367
 368             /* load j atom coordinates */
 369             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 370                                               x+j_coord_offsetC,x+j_coord_offsetD,
 371                                               &jx0,&jy0,&jz0);
 372
 373             /* Calculate displacement vector */
 374             dx10             = _mm_sub_ps(ix1,jx0);
 375             dy10             = _mm_sub_ps(iy1,jy0);
 376             dz10             = _mm_sub_ps(iz1,jz0);
 377             dx20             = _mm_sub_ps(ix2,jx0);
 378             dy20             = _mm_sub_ps(iy2,jy0);
 379             dz20             = _mm_sub_ps(iz2,jz0);
 380             dx30             = _mm_sub_ps(ix3,jx0);
 381             dy30             = _mm_sub_ps(iy3,jy0);
 382             dz30             = _mm_sub_ps(iz3,jz0);
 383
 384             /* Calculate squared distance and things based on it */
 385             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 386             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 387             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 388
 389             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 390             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 391             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 392
 393             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 394             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 395             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 396
 397             /* Load parameters for j particles */
 398             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 399                                                               charge+jnrC+0,charge+jnrD+0);
 400
 401             fjx0             = _mm_setzero_ps();
 402             fjy0             = _mm_setzero_ps();
 403             fjz0             = _mm_setzero_ps();
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             r10              = _mm_mul_ps(rsq10,rinv10);
 410             r10              = _mm_andnot_ps(dummy_mask,r10);
 411
 412             /* Compute parameters for interactions between i and j atoms */
 413             qq10             = _mm_mul_ps(iq1,jq0);
 414
 415             /* EWALD ELECTROSTATICS */
 416
 417             /* Analytical PME correction */
 418             zeta2            = _mm_mul_ps(beta2,rsq10);
 419             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 420             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 421             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 422             felec            = _mm_mul_ps(qq10,felec);
 423             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 424             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv10);
 425             velec            = _mm_mul_ps(qq10,velec);
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velec            = _mm_andnot_ps(dummy_mask,velec);
 429             velecsum         = _mm_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 434
 435              /* Update vectorial force */
 436             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 437             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 438             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 439
 440             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 441             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 442             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             r20              = _mm_mul_ps(rsq20,rinv20);
 449             r20              = _mm_andnot_ps(dummy_mask,r20);
 450
 451             /* Compute parameters for interactions between i and j atoms */
 452             qq20             = _mm_mul_ps(iq2,jq0);
 453
 454             /* EWALD ELECTROSTATICS */
 455
 456             /* Analytical PME correction */
 457             zeta2            = _mm_mul_ps(beta2,rsq20);
 458             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 459             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 460             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 461             felec            = _mm_mul_ps(qq20,felec);
 462             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 463             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv20);
 464             velec            = _mm_mul_ps(qq20,velec);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velec            = _mm_andnot_ps(dummy_mask,velec);
 468             velecsum         = _mm_add_ps(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 473
 474              /* Update vectorial force */
 475             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 476             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 477             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 478
 479             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 480             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 481             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             r30              = _mm_mul_ps(rsq30,rinv30);
 488             r30              = _mm_andnot_ps(dummy_mask,r30);
 489
 490             /* Compute parameters for interactions between i and j atoms */
 491             qq30             = _mm_mul_ps(iq3,jq0);
 492
 493             /* EWALD ELECTROSTATICS */
 494
 495             /* Analytical PME correction */
 496             zeta2            = _mm_mul_ps(beta2,rsq30);
 497             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 498             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 499             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 500             felec            = _mm_mul_ps(qq30,felec);
 501             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 502             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv30);
 503             velec            = _mm_mul_ps(qq30,velec);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velec            = _mm_andnot_ps(dummy_mask,velec);
 507             velecsum         = _mm_add_ps(velecsum,velec);
 508
 509             fscal            = felec;
 510
 511             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 512
 513              /* Update vectorial force */
 514             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 515             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 516             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 517
 518             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 519             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 520             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 521
 522             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 523             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 524             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 525             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 526
 527             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 528
 529             /* Inner loop uses 90 flops */
 530         }
 531
 532         /* End of innermost loop */
 533
 534         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 535                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 536
 537         ggid                        = gid[iidx];
 538         /* Update potential energies */
 539         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 540
 541         /* Increment number of inner iterations */
 542         inneriter                  += j_index_end - j_index_start;
 543
 544         /* Outer loop uses 19 flops */
 545     }
 546
 547     /* Increment number of outer iterations */
 548     outeriter        += nri;
 549
 550     /* Update outer/inner flops */
 551
 552     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*90);
 553 }
 554 /*
 555  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_single
 556  * Electrostatics interaction: Ewald
 557  * VdW interaction:            None
 558  * Geometry:                   Water4-Particle
 559  * Calculate force/pot:        Force
 560  */
 561 void
 562 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_single
 563                     (t_nblist                    * gmx_restrict       nlist,
 564                      rvec                        * gmx_restrict          xx,
 565                      rvec                        * gmx_restrict          ff,
 566                      t_forcerec                  * gmx_restrict          fr,
 567                      t_mdatoms                   * gmx_restrict     mdatoms,
 568                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 569                      t_nrnb                      * gmx_restrict        nrnb)
 570 {
 571     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 572      * just 0 for non-waters.
 573      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 574      * jnr indices corresponding to data put in the four positions in the SIMD register.
 575      */
 576     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 577     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 578     int              jnrA,jnrB,jnrC,jnrD;
 579     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 580     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 581     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 582     real             rcutoff_scalar;
 583     real             *shiftvec,*fshift,*x,*f;
 584     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 585     real             scratch[4*DIM];
 586     __m128           fscal,rcutoff,rcutoff2,jidxall;
 587     int              vdwioffset1;
 588     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 589     int              vdwioffset2;
 590     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 591     int              vdwioffset3;
 592     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 593     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 594     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 595     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 596     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 597     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 598     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 599     real             *charge;
 600     __m128i          ewitab;
 601     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 602     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 603     real             *ewtab;
 604     __m128           dummy_mask,cutoff_mask;
 605     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 606     __m128           one     = _mm_set1_ps(1.0);
 607     __m128           two     = _mm_set1_ps(2.0);
 608     x                = xx[0];
 609     f                = ff[0];
 610
 611     nri              = nlist->nri;
 612     iinr             = nlist->iinr;
 613     jindex           = nlist->jindex;
 614     jjnr             = nlist->jjnr;
 615     shiftidx         = nlist->shift;
 616     gid              = nlist->gid;
 617     shiftvec         = fr->shift_vec[0];
 618     fshift           = fr->fshift[0];
 619     facel            = _mm_set1_ps(fr->epsfac);
 620     charge           = mdatoms->chargeA;
 621
 622     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 623     beta             = _mm_set1_ps(fr->ic->ewaldcoeff_q);
 624     beta2            = _mm_mul_ps(beta,beta);
 625     beta3            = _mm_mul_ps(beta,beta2);
 626     ewtab            = fr->ic->tabq_coul_F;
 627     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 628     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 629
 630     /* Setup water-specific parameters */
 631     inr              = nlist->iinr[0];
 632     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 633     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 634     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 635
 636     /* Avoid stupid compiler warnings */
 637     jnrA = jnrB = jnrC = jnrD = 0;
 638     j_coord_offsetA = 0;
 639     j_coord_offsetB = 0;
 640     j_coord_offsetC = 0;
 641     j_coord_offsetD = 0;
 642
 643     outeriter        = 0;
 644     inneriter        = 0;
 645
 646     for(iidx=0;iidx<4*DIM;iidx++)
 647     {
 648         scratch[iidx] = 0.0;
 649     }
 650
 651     /* Start outer loop over neighborlists */
 652     for(iidx=0; iidx<nri; iidx++)
 653     {
 654         /* Load shift vector for this list */
 655         i_shift_offset   = DIM*shiftidx[iidx];
 656
 657         /* Load limits for loop over neighbors */
 658         j_index_start    = jindex[iidx];
 659         j_index_end      = jindex[iidx+1];
 660
 661         /* Get outer coordinate index */
 662         inr              = iinr[iidx];
 663         i_coord_offset   = DIM*inr;
 664
 665         /* Load i particle coords and add shift vector */
 666         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 667                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 668
 669         fix1             = _mm_setzero_ps();
 670         fiy1             = _mm_setzero_ps();
 671         fiz1             = _mm_setzero_ps();
 672         fix2             = _mm_setzero_ps();
 673         fiy2             = _mm_setzero_ps();
 674         fiz2             = _mm_setzero_ps();
 675         fix3             = _mm_setzero_ps();
 676         fiy3             = _mm_setzero_ps();
 677         fiz3             = _mm_setzero_ps();
 678
 679         /* Start inner kernel loop */
 680         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 681         {
 682
 683             /* Get j neighbor index, and coordinate index */
 684             jnrA             = jjnr[jidx];
 685             jnrB             = jjnr[jidx+1];
 686             jnrC             = jjnr[jidx+2];
 687             jnrD             = jjnr[jidx+3];
 688             j_coord_offsetA  = DIM*jnrA;
 689             j_coord_offsetB  = DIM*jnrB;
 690             j_coord_offsetC  = DIM*jnrC;
 691             j_coord_offsetD  = DIM*jnrD;
 692
 693             /* load j atom coordinates */
 694             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 695                                               x+j_coord_offsetC,x+j_coord_offsetD,
 696                                               &jx0,&jy0,&jz0);
 697
 698             /* Calculate displacement vector */
 699             dx10             = _mm_sub_ps(ix1,jx0);
 700             dy10             = _mm_sub_ps(iy1,jy0);
 701             dz10             = _mm_sub_ps(iz1,jz0);
 702             dx20             = _mm_sub_ps(ix2,jx0);
 703             dy20             = _mm_sub_ps(iy2,jy0);
 704             dz20             = _mm_sub_ps(iz2,jz0);
 705             dx30             = _mm_sub_ps(ix3,jx0);
 706             dy30             = _mm_sub_ps(iy3,jy0);
 707             dz30             = _mm_sub_ps(iz3,jz0);
 708
 709             /* Calculate squared distance and things based on it */
 710             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 711             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 712             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 713
 714             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 715             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 716             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 717
 718             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 719             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 720             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 721
 722             /* Load parameters for j particles */
 723             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 724                                                               charge+jnrC+0,charge+jnrD+0);
 725
 726             fjx0             = _mm_setzero_ps();
 727             fjy0             = _mm_setzero_ps();
 728             fjz0             = _mm_setzero_ps();
 729
 730             /**************************
 731              * CALCULATE INTERACTIONS *
 732              **************************/
 733
 734             r10              = _mm_mul_ps(rsq10,rinv10);
 735
 736             /* Compute parameters for interactions between i and j atoms */
 737             qq10             = _mm_mul_ps(iq1,jq0);
 738
 739             /* EWALD ELECTROSTATICS */
 740
 741             /* Analytical PME correction */
 742             zeta2            = _mm_mul_ps(beta2,rsq10);
 743             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 744             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 745             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 746             felec            = _mm_mul_ps(qq10,felec);
 747
 748             fscal            = felec;
 749
 750              /* Update vectorial force */
 751             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 752             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 753             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 754
 755             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 756             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 757             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             r20              = _mm_mul_ps(rsq20,rinv20);
 764
 765             /* Compute parameters for interactions between i and j atoms */
 766             qq20             = _mm_mul_ps(iq2,jq0);
 767
 768             /* EWALD ELECTROSTATICS */
 769
 770             /* Analytical PME correction */
 771             zeta2            = _mm_mul_ps(beta2,rsq20);
 772             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 773             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 774             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 775             felec            = _mm_mul_ps(qq20,felec);
 776
 777             fscal            = felec;
 778
 779              /* Update vectorial force */
 780             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 781             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 782             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 783
 784             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 785             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 786             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 787
 788             /**************************
 789              * CALCULATE INTERACTIONS *
 790              **************************/
 791
 792             r30              = _mm_mul_ps(rsq30,rinv30);
 793
 794             /* Compute parameters for interactions between i and j atoms */
 795             qq30             = _mm_mul_ps(iq3,jq0);
 796
 797             /* EWALD ELECTROSTATICS */
 798
 799             /* Analytical PME correction */
 800             zeta2            = _mm_mul_ps(beta2,rsq30);
 801             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 802             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 803             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 804             felec            = _mm_mul_ps(qq30,felec);
 805
 806             fscal            = felec;
 807
 808              /* Update vectorial force */
 809             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 810             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 811             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 812
 813             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 814             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 815             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 816
 817             fjptrA             = f+j_coord_offsetA;
 818             fjptrB             = f+j_coord_offsetB;
 819             fjptrC             = f+j_coord_offsetC;
 820             fjptrD             = f+j_coord_offsetD;
 821
 822             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 823
 824             /* Inner loop uses 84 flops */
 825         }
 826
 827         if(jidx<j_index_end)
 828         {
 829
 830             /* Get j neighbor index, and coordinate index */
 831             jnrlistA         = jjnr[jidx];
 832             jnrlistB         = jjnr[jidx+1];
 833             jnrlistC         = jjnr[jidx+2];
 834             jnrlistD         = jjnr[jidx+3];
 835             /* Sign of each element will be negative for non-real atoms.
 836              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 837              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 838              */
 839             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 840             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 841             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 842             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 843             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 844             j_coord_offsetA  = DIM*jnrA;
 845             j_coord_offsetB  = DIM*jnrB;
 846             j_coord_offsetC  = DIM*jnrC;
 847             j_coord_offsetD  = DIM*jnrD;
 848
 849             /* load j atom coordinates */
 850             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 851                                               x+j_coord_offsetC,x+j_coord_offsetD,
 852                                               &jx0,&jy0,&jz0);
 853
 854             /* Calculate displacement vector */
 855             dx10             = _mm_sub_ps(ix1,jx0);
 856             dy10             = _mm_sub_ps(iy1,jy0);
 857             dz10             = _mm_sub_ps(iz1,jz0);
 858             dx20             = _mm_sub_ps(ix2,jx0);
 859             dy20             = _mm_sub_ps(iy2,jy0);
 860             dz20             = _mm_sub_ps(iz2,jz0);
 861             dx30             = _mm_sub_ps(ix3,jx0);
 862             dy30             = _mm_sub_ps(iy3,jy0);
 863             dz30             = _mm_sub_ps(iz3,jz0);
 864
 865             /* Calculate squared distance and things based on it */
 866             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 867             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 868             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 869
 870             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 871             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 872             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 873
 874             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 875             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 876             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 877
 878             /* Load parameters for j particles */
 879             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 880                                                               charge+jnrC+0,charge+jnrD+0);
 881
 882             fjx0             = _mm_setzero_ps();
 883             fjy0             = _mm_setzero_ps();
 884             fjz0             = _mm_setzero_ps();
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             r10              = _mm_mul_ps(rsq10,rinv10);
 891             r10              = _mm_andnot_ps(dummy_mask,r10);
 892
 893             /* Compute parameters for interactions between i and j atoms */
 894             qq10             = _mm_mul_ps(iq1,jq0);
 895
 896             /* EWALD ELECTROSTATICS */
 897
 898             /* Analytical PME correction */
 899             zeta2            = _mm_mul_ps(beta2,rsq10);
 900             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 901             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 902             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 903             felec            = _mm_mul_ps(qq10,felec);
 904
 905             fscal            = felec;
 906
 907             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 908
 909              /* Update vectorial force */
 910             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 911             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 912             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 913
 914             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 915             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 916             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 917
 918             /**************************
 919              * CALCULATE INTERACTIONS *
 920              **************************/
 921
 922             r20              = _mm_mul_ps(rsq20,rinv20);
 923             r20              = _mm_andnot_ps(dummy_mask,r20);
 924
 925             /* Compute parameters for interactions between i and j atoms */
 926             qq20             = _mm_mul_ps(iq2,jq0);
 927
 928             /* EWALD ELECTROSTATICS */
 929
 930             /* Analytical PME correction */
 931             zeta2            = _mm_mul_ps(beta2,rsq20);
 932             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 933             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 934             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 935             felec            = _mm_mul_ps(qq20,felec);
 936
 937             fscal            = felec;
 938
 939             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 940
 941              /* Update vectorial force */
 942             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 943             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 944             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 945
 946             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 947             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 948             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             r30              = _mm_mul_ps(rsq30,rinv30);
 955             r30              = _mm_andnot_ps(dummy_mask,r30);
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq30             = _mm_mul_ps(iq3,jq0);
 959
 960             /* EWALD ELECTROSTATICS */
 961
 962             /* Analytical PME correction */
 963             zeta2            = _mm_mul_ps(beta2,rsq30);
 964             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 965             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 966             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 967             felec            = _mm_mul_ps(qq30,felec);
 968
 969             fscal            = felec;
 970
 971             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 972
 973              /* Update vectorial force */
 974             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 975             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 976             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 977
 978             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 979             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 980             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 981
 982             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 983             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 984             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 985             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 986
 987             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 988
 989             /* Inner loop uses 87 flops */
 990         }
 991
 992         /* End of innermost loop */
 993
 994         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 995                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 996
 997         /* Increment number of inner iterations */
 998         inneriter                  += j_index_end - j_index_start;
 999
1000         /* Outer loop uses 18 flops */
1001     }
1002
1003     /* Increment number of outer iterations */
1004     outeriter        += nri;
1005
1006     /* Update outer/inner flops */
1007
1008     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*87);
1009 }