src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEw_VdwNone_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            None
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwNone_GeomW4P1_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset1;
  70     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  71     int              vdwioffset2;
  72     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  73     int              vdwioffset3;
  74     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     __m128i          ewitab;
  83     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  84     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  85     real             *ewtab;
  86     __m128           dummy_mask,cutoff_mask;
  87     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  88     __m128           one     = _mm_set1_ps(1.0);
  89     __m128           two     = _mm_set1_ps(2.0);
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = _mm_set1_ps(fr->epsfac);
 102     charge           = mdatoms->chargeA;
 103
 104     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 105     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 106     beta2            = _mm_mul_ps(beta,beta);
 107     beta3            = _mm_mul_ps(beta,beta2);
 108     ewtab            = fr->ic->tabq_coul_FDV0;
 109     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 110     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 115     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 116     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 117
 118     /* Avoid stupid compiler warnings */
 119     jnrA = jnrB = jnrC = jnrD = 0;
 120     j_coord_offsetA = 0;
 121     j_coord_offsetB = 0;
 122     j_coord_offsetC = 0;
 123     j_coord_offsetD = 0;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     for(iidx=0;iidx<4*DIM;iidx++)
 129     {
 130         scratch[iidx] = 0.0;
 131     }
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 149                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 150
 151         fix1             = _mm_setzero_ps();
 152         fiy1             = _mm_setzero_ps();
 153         fiz1             = _mm_setzero_ps();
 154         fix2             = _mm_setzero_ps();
 155         fiy2             = _mm_setzero_ps();
 156         fiz2             = _mm_setzero_ps();
 157         fix3             = _mm_setzero_ps();
 158         fiy3             = _mm_setzero_ps();
 159         fiz3             = _mm_setzero_ps();
 160
 161         /* Reset potential sums */
 162         velecsum         = _mm_setzero_ps();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             jnrC             = jjnr[jidx+2];
 172             jnrD             = jjnr[jidx+3];
 173             j_coord_offsetA  = DIM*jnrA;
 174             j_coord_offsetB  = DIM*jnrB;
 175             j_coord_offsetC  = DIM*jnrC;
 176             j_coord_offsetD  = DIM*jnrD;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               x+j_coord_offsetC,x+j_coord_offsetD,
 181                                               &jx0,&jy0,&jz0);
 182
 183             /* Calculate displacement vector */
 184             dx10             = _mm_sub_ps(ix1,jx0);
 185             dy10             = _mm_sub_ps(iy1,jy0);
 186             dz10             = _mm_sub_ps(iz1,jz0);
 187             dx20             = _mm_sub_ps(ix2,jx0);
 188             dy20             = _mm_sub_ps(iy2,jy0);
 189             dz20             = _mm_sub_ps(iz2,jz0);
 190             dx30             = _mm_sub_ps(ix3,jx0);
 191             dy30             = _mm_sub_ps(iy3,jy0);
 192             dz30             = _mm_sub_ps(iz3,jz0);
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 196             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 197             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 198
 199             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 200             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 201             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 202
 203             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 204             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 205             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 206
 207             /* Load parameters for j particles */
 208             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 209                                                               charge+jnrC+0,charge+jnrD+0);
 210
 211             fjx0             = _mm_setzero_ps();
 212             fjy0             = _mm_setzero_ps();
 213             fjz0             = _mm_setzero_ps();
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             r10              = _mm_mul_ps(rsq10,rinv10);
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq10             = _mm_mul_ps(iq1,jq0);
 223
 224             /* EWALD ELECTROSTATICS */
 225
 226             /* Analytical PME correction */
 227             zeta2            = _mm_mul_ps(beta2,rsq10);
 228             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 229             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 230             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 231             felec            = _mm_mul_ps(qq10,felec);
 232             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 233             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv10);
 234             velec            = _mm_mul_ps(qq10,velec);
 235
 236             /* Update potential sum for this i atom from the interaction with this j atom. */
 237             velecsum         = _mm_add_ps(velecsum,velec);
 238
 239             fscal            = felec;
 240
 241              /* Update vectorial force */
 242             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 243             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 244             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 245
 246             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 247             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 248             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             r20              = _mm_mul_ps(rsq20,rinv20);
 255
 256             /* Compute parameters for interactions between i and j atoms */
 257             qq20             = _mm_mul_ps(iq2,jq0);
 258
 259             /* EWALD ELECTROSTATICS */
 260
 261             /* Analytical PME correction */
 262             zeta2            = _mm_mul_ps(beta2,rsq20);
 263             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 264             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 265             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 266             felec            = _mm_mul_ps(qq20,felec);
 267             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 268             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv20);
 269             velec            = _mm_mul_ps(qq20,velec);
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velecsum         = _mm_add_ps(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276              /* Update vectorial force */
 277             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 278             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 279             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 280
 281             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 282             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 283             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             r30              = _mm_mul_ps(rsq30,rinv30);
 290
 291             /* Compute parameters for interactions between i and j atoms */
 292             qq30             = _mm_mul_ps(iq3,jq0);
 293
 294             /* EWALD ELECTROSTATICS */
 295
 296             /* Analytical PME correction */
 297             zeta2            = _mm_mul_ps(beta2,rsq30);
 298             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 299             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 300             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 301             felec            = _mm_mul_ps(qq30,felec);
 302             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 303             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv30);
 304             velec            = _mm_mul_ps(qq30,velec);
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _mm_add_ps(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311              /* Update vectorial force */
 312             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 313             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 314             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 315
 316             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 317             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 318             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 319
 320             fjptrA             = f+j_coord_offsetA;
 321             fjptrB             = f+j_coord_offsetB;
 322             fjptrC             = f+j_coord_offsetC;
 323             fjptrD             = f+j_coord_offsetD;
 324
 325             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 326
 327             /* Inner loop uses 87 flops */
 328         }
 329
 330         if(jidx<j_index_end)
 331         {
 332
 333             /* Get j neighbor index, and coordinate index */
 334             jnrlistA         = jjnr[jidx];
 335             jnrlistB         = jjnr[jidx+1];
 336             jnrlistC         = jjnr[jidx+2];
 337             jnrlistD         = jjnr[jidx+3];
 338             /* Sign of each element will be negative for non-real atoms.
 339              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 340              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 341              */
 342             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 343             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 344             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 345             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 346             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 347             j_coord_offsetA  = DIM*jnrA;
 348             j_coord_offsetB  = DIM*jnrB;
 349             j_coord_offsetC  = DIM*jnrC;
 350             j_coord_offsetD  = DIM*jnrD;
 351
 352             /* load j atom coordinates */
 353             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 354                                               x+j_coord_offsetC,x+j_coord_offsetD,
 355                                               &jx0,&jy0,&jz0);
 356
 357             /* Calculate displacement vector */
 358             dx10             = _mm_sub_ps(ix1,jx0);
 359             dy10             = _mm_sub_ps(iy1,jy0);
 360             dz10             = _mm_sub_ps(iz1,jz0);
 361             dx20             = _mm_sub_ps(ix2,jx0);
 362             dy20             = _mm_sub_ps(iy2,jy0);
 363             dz20             = _mm_sub_ps(iz2,jz0);
 364             dx30             = _mm_sub_ps(ix3,jx0);
 365             dy30             = _mm_sub_ps(iy3,jy0);
 366             dz30             = _mm_sub_ps(iz3,jz0);
 367
 368             /* Calculate squared distance and things based on it */
 369             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 370             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 371             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 372
 373             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 374             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 375             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 376
 377             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 378             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 379             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 380
 381             /* Load parameters for j particles */
 382             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 383                                                               charge+jnrC+0,charge+jnrD+0);
 384
 385             fjx0             = _mm_setzero_ps();
 386             fjy0             = _mm_setzero_ps();
 387             fjz0             = _mm_setzero_ps();
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             r10              = _mm_mul_ps(rsq10,rinv10);
 394             r10              = _mm_andnot_ps(dummy_mask,r10);
 395
 396             /* Compute parameters for interactions between i and j atoms */
 397             qq10             = _mm_mul_ps(iq1,jq0);
 398
 399             /* EWALD ELECTROSTATICS */
 400
 401             /* Analytical PME correction */
 402             zeta2            = _mm_mul_ps(beta2,rsq10);
 403             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 404             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 405             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 406             felec            = _mm_mul_ps(qq10,felec);
 407             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 408             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv10);
 409             velec            = _mm_mul_ps(qq10,velec);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velec            = _mm_andnot_ps(dummy_mask,velec);
 413             velecsum         = _mm_add_ps(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 418
 419              /* Update vectorial force */
 420             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 421             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 422             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 423
 424             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 425             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 426             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             r20              = _mm_mul_ps(rsq20,rinv20);
 433             r20              = _mm_andnot_ps(dummy_mask,r20);
 434
 435             /* Compute parameters for interactions between i and j atoms */
 436             qq20             = _mm_mul_ps(iq2,jq0);
 437
 438             /* EWALD ELECTROSTATICS */
 439
 440             /* Analytical PME correction */
 441             zeta2            = _mm_mul_ps(beta2,rsq20);
 442             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 443             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 444             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 445             felec            = _mm_mul_ps(qq20,felec);
 446             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 447             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv20);
 448             velec            = _mm_mul_ps(qq20,velec);
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velec            = _mm_andnot_ps(dummy_mask,velec);
 452             velecsum         = _mm_add_ps(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 457
 458              /* Update vectorial force */
 459             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 460             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 461             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 462
 463             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 464             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 465             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 466
 467             /**************************
 468              * CALCULATE INTERACTIONS *
 469              **************************/
 470
 471             r30              = _mm_mul_ps(rsq30,rinv30);
 472             r30              = _mm_andnot_ps(dummy_mask,r30);
 473
 474             /* Compute parameters for interactions between i and j atoms */
 475             qq30             = _mm_mul_ps(iq3,jq0);
 476
 477             /* EWALD ELECTROSTATICS */
 478
 479             /* Analytical PME correction */
 480             zeta2            = _mm_mul_ps(beta2,rsq30);
 481             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 482             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 483             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 484             felec            = _mm_mul_ps(qq30,felec);
 485             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 486             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv30);
 487             velec            = _mm_mul_ps(qq30,velec);
 488
 489             /* Update potential sum for this i atom from the interaction with this j atom. */
 490             velec            = _mm_andnot_ps(dummy_mask,velec);
 491             velecsum         = _mm_add_ps(velecsum,velec);
 492
 493             fscal            = felec;
 494
 495             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 496
 497              /* Update vectorial force */
 498             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 499             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 500             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 501
 502             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 503             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 504             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 505
 506             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 507             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 508             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 509             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 510
 511             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 512
 513             /* Inner loop uses 90 flops */
 514         }
 515
 516         /* End of innermost loop */
 517
 518         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 519                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 520
 521         ggid                        = gid[iidx];
 522         /* Update potential energies */
 523         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 524
 525         /* Increment number of inner iterations */
 526         inneriter                  += j_index_end - j_index_start;
 527
 528         /* Outer loop uses 19 flops */
 529     }
 530
 531     /* Increment number of outer iterations */
 532     outeriter        += nri;
 533
 534     /* Update outer/inner flops */
 535
 536     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*90);
 537 }
 538 /*
 539  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_single
 540  * Electrostatics interaction: Ewald
 541  * VdW interaction:            None
 542  * Geometry:                   Water4-Particle
 543  * Calculate force/pot:        Force
 544  */
 545 void
 546 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_single
 547                     (t_nblist * gmx_restrict                nlist,
 548                      rvec * gmx_restrict                    xx,
 549                      rvec * gmx_restrict                    ff,
 550                      t_forcerec * gmx_restrict              fr,
 551                      t_mdatoms * gmx_restrict               mdatoms,
 552                      nb_kernel_data_t * gmx_restrict        kernel_data,
 553                      t_nrnb * gmx_restrict                  nrnb)
 554 {
 555     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 556      * just 0 for non-waters.
 557      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 558      * jnr indices corresponding to data put in the four positions in the SIMD register.
 559      */
 560     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 561     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 562     int              jnrA,jnrB,jnrC,jnrD;
 563     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 564     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 565     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 566     real             rcutoff_scalar;
 567     real             *shiftvec,*fshift,*x,*f;
 568     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 569     real             scratch[4*DIM];
 570     __m128           fscal,rcutoff,rcutoff2,jidxall;
 571     int              vdwioffset1;
 572     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 573     int              vdwioffset2;
 574     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 575     int              vdwioffset3;
 576     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 577     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 578     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 579     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 580     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 581     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 582     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 583     real             *charge;
 584     __m128i          ewitab;
 585     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 586     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 587     real             *ewtab;
 588     __m128           dummy_mask,cutoff_mask;
 589     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 590     __m128           one     = _mm_set1_ps(1.0);
 591     __m128           two     = _mm_set1_ps(2.0);
 592     x                = xx[0];
 593     f                = ff[0];
 594
 595     nri              = nlist->nri;
 596     iinr             = nlist->iinr;
 597     jindex           = nlist->jindex;
 598     jjnr             = nlist->jjnr;
 599     shiftidx         = nlist->shift;
 600     gid              = nlist->gid;
 601     shiftvec         = fr->shift_vec[0];
 602     fshift           = fr->fshift[0];
 603     facel            = _mm_set1_ps(fr->epsfac);
 604     charge           = mdatoms->chargeA;
 605
 606     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 607     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 608     beta2            = _mm_mul_ps(beta,beta);
 609     beta3            = _mm_mul_ps(beta,beta2);
 610     ewtab            = fr->ic->tabq_coul_F;
 611     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 612     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 613
 614     /* Setup water-specific parameters */
 615     inr              = nlist->iinr[0];
 616     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 617     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 618     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 619
 620     /* Avoid stupid compiler warnings */
 621     jnrA = jnrB = jnrC = jnrD = 0;
 622     j_coord_offsetA = 0;
 623     j_coord_offsetB = 0;
 624     j_coord_offsetC = 0;
 625     j_coord_offsetD = 0;
 626
 627     outeriter        = 0;
 628     inneriter        = 0;
 629
 630     for(iidx=0;iidx<4*DIM;iidx++)
 631     {
 632         scratch[iidx] = 0.0;
 633     }
 634
 635     /* Start outer loop over neighborlists */
 636     for(iidx=0; iidx<nri; iidx++)
 637     {
 638         /* Load shift vector for this list */
 639         i_shift_offset   = DIM*shiftidx[iidx];
 640
 641         /* Load limits for loop over neighbors */
 642         j_index_start    = jindex[iidx];
 643         j_index_end      = jindex[iidx+1];
 644
 645         /* Get outer coordinate index */
 646         inr              = iinr[iidx];
 647         i_coord_offset   = DIM*inr;
 648
 649         /* Load i particle coords and add shift vector */
 650         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 651                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 652
 653         fix1             = _mm_setzero_ps();
 654         fiy1             = _mm_setzero_ps();
 655         fiz1             = _mm_setzero_ps();
 656         fix2             = _mm_setzero_ps();
 657         fiy2             = _mm_setzero_ps();
 658         fiz2             = _mm_setzero_ps();
 659         fix3             = _mm_setzero_ps();
 660         fiy3             = _mm_setzero_ps();
 661         fiz3             = _mm_setzero_ps();
 662
 663         /* Start inner kernel loop */
 664         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 665         {
 666
 667             /* Get j neighbor index, and coordinate index */
 668             jnrA             = jjnr[jidx];
 669             jnrB             = jjnr[jidx+1];
 670             jnrC             = jjnr[jidx+2];
 671             jnrD             = jjnr[jidx+3];
 672             j_coord_offsetA  = DIM*jnrA;
 673             j_coord_offsetB  = DIM*jnrB;
 674             j_coord_offsetC  = DIM*jnrC;
 675             j_coord_offsetD  = DIM*jnrD;
 676
 677             /* load j atom coordinates */
 678             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 679                                               x+j_coord_offsetC,x+j_coord_offsetD,
 680                                               &jx0,&jy0,&jz0);
 681
 682             /* Calculate displacement vector */
 683             dx10             = _mm_sub_ps(ix1,jx0);
 684             dy10             = _mm_sub_ps(iy1,jy0);
 685             dz10             = _mm_sub_ps(iz1,jz0);
 686             dx20             = _mm_sub_ps(ix2,jx0);
 687             dy20             = _mm_sub_ps(iy2,jy0);
 688             dz20             = _mm_sub_ps(iz2,jz0);
 689             dx30             = _mm_sub_ps(ix3,jx0);
 690             dy30             = _mm_sub_ps(iy3,jy0);
 691             dz30             = _mm_sub_ps(iz3,jz0);
 692
 693             /* Calculate squared distance and things based on it */
 694             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 695             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 696             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 697
 698             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 699             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 700             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 701
 702             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 703             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 704             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 705
 706             /* Load parameters for j particles */
 707             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 708                                                               charge+jnrC+0,charge+jnrD+0);
 709
 710             fjx0             = _mm_setzero_ps();
 711             fjy0             = _mm_setzero_ps();
 712             fjz0             = _mm_setzero_ps();
 713
 714             /**************************
 715              * CALCULATE INTERACTIONS *
 716              **************************/
 717
 718             r10              = _mm_mul_ps(rsq10,rinv10);
 719
 720             /* Compute parameters for interactions between i and j atoms */
 721             qq10             = _mm_mul_ps(iq1,jq0);
 722
 723             /* EWALD ELECTROSTATICS */
 724
 725             /* Analytical PME correction */
 726             zeta2            = _mm_mul_ps(beta2,rsq10);
 727             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 728             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 729             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 730             felec            = _mm_mul_ps(qq10,felec);
 731
 732             fscal            = felec;
 733
 734              /* Update vectorial force */
 735             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 736             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 737             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 738
 739             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 740             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 741             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             r20              = _mm_mul_ps(rsq20,rinv20);
 748
 749             /* Compute parameters for interactions between i and j atoms */
 750             qq20             = _mm_mul_ps(iq2,jq0);
 751
 752             /* EWALD ELECTROSTATICS */
 753
 754             /* Analytical PME correction */
 755             zeta2            = _mm_mul_ps(beta2,rsq20);
 756             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 757             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 758             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 759             felec            = _mm_mul_ps(qq20,felec);
 760
 761             fscal            = felec;
 762
 763              /* Update vectorial force */
 764             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 765             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 766             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 767
 768             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 769             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 770             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             r30              = _mm_mul_ps(rsq30,rinv30);
 777
 778             /* Compute parameters for interactions between i and j atoms */
 779             qq30             = _mm_mul_ps(iq3,jq0);
 780
 781             /* EWALD ELECTROSTATICS */
 782
 783             /* Analytical PME correction */
 784             zeta2            = _mm_mul_ps(beta2,rsq30);
 785             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 786             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 787             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 788             felec            = _mm_mul_ps(qq30,felec);
 789
 790             fscal            = felec;
 791
 792              /* Update vectorial force */
 793             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 794             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 795             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 796
 797             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 798             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 799             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 800
 801             fjptrA             = f+j_coord_offsetA;
 802             fjptrB             = f+j_coord_offsetB;
 803             fjptrC             = f+j_coord_offsetC;
 804             fjptrD             = f+j_coord_offsetD;
 805
 806             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 807
 808             /* Inner loop uses 84 flops */
 809         }
 810
 811         if(jidx<j_index_end)
 812         {
 813
 814             /* Get j neighbor index, and coordinate index */
 815             jnrlistA         = jjnr[jidx];
 816             jnrlistB         = jjnr[jidx+1];
 817             jnrlistC         = jjnr[jidx+2];
 818             jnrlistD         = jjnr[jidx+3];
 819             /* Sign of each element will be negative for non-real atoms.
 820              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 821              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 822              */
 823             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 824             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 825             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 826             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 827             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 828             j_coord_offsetA  = DIM*jnrA;
 829             j_coord_offsetB  = DIM*jnrB;
 830             j_coord_offsetC  = DIM*jnrC;
 831             j_coord_offsetD  = DIM*jnrD;
 832
 833             /* load j atom coordinates */
 834             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 835                                               x+j_coord_offsetC,x+j_coord_offsetD,
 836                                               &jx0,&jy0,&jz0);
 837
 838             /* Calculate displacement vector */
 839             dx10             = _mm_sub_ps(ix1,jx0);
 840             dy10             = _mm_sub_ps(iy1,jy0);
 841             dz10             = _mm_sub_ps(iz1,jz0);
 842             dx20             = _mm_sub_ps(ix2,jx0);
 843             dy20             = _mm_sub_ps(iy2,jy0);
 844             dz20             = _mm_sub_ps(iz2,jz0);
 845             dx30             = _mm_sub_ps(ix3,jx0);
 846             dy30             = _mm_sub_ps(iy3,jy0);
 847             dz30             = _mm_sub_ps(iz3,jz0);
 848
 849             /* Calculate squared distance and things based on it */
 850             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 851             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 852             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 853
 854             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 855             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 856             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 857
 858             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 859             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 860             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 861
 862             /* Load parameters for j particles */
 863             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 864                                                               charge+jnrC+0,charge+jnrD+0);
 865
 866             fjx0             = _mm_setzero_ps();
 867             fjy0             = _mm_setzero_ps();
 868             fjz0             = _mm_setzero_ps();
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             r10              = _mm_mul_ps(rsq10,rinv10);
 875             r10              = _mm_andnot_ps(dummy_mask,r10);
 876
 877             /* Compute parameters for interactions between i and j atoms */
 878             qq10             = _mm_mul_ps(iq1,jq0);
 879
 880             /* EWALD ELECTROSTATICS */
 881
 882             /* Analytical PME correction */
 883             zeta2            = _mm_mul_ps(beta2,rsq10);
 884             rinv3            = _mm_mul_ps(rinvsq10,rinv10);
 885             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 886             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 887             felec            = _mm_mul_ps(qq10,felec);
 888
 889             fscal            = felec;
 890
 891             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 892
 893              /* Update vectorial force */
 894             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 895             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 896             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 897
 898             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 899             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 900             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 901
 902             /**************************
 903              * CALCULATE INTERACTIONS *
 904              **************************/
 905
 906             r20              = _mm_mul_ps(rsq20,rinv20);
 907             r20              = _mm_andnot_ps(dummy_mask,r20);
 908
 909             /* Compute parameters for interactions between i and j atoms */
 910             qq20             = _mm_mul_ps(iq2,jq0);
 911
 912             /* EWALD ELECTROSTATICS */
 913
 914             /* Analytical PME correction */
 915             zeta2            = _mm_mul_ps(beta2,rsq20);
 916             rinv3            = _mm_mul_ps(rinvsq20,rinv20);
 917             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 918             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 919             felec            = _mm_mul_ps(qq20,felec);
 920
 921             fscal            = felec;
 922
 923             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 924
 925              /* Update vectorial force */
 926             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 927             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 928             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 929
 930             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 931             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 932             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             r30              = _mm_mul_ps(rsq30,rinv30);
 939             r30              = _mm_andnot_ps(dummy_mask,r30);
 940
 941             /* Compute parameters for interactions between i and j atoms */
 942             qq30             = _mm_mul_ps(iq3,jq0);
 943
 944             /* EWALD ELECTROSTATICS */
 945
 946             /* Analytical PME correction */
 947             zeta2            = _mm_mul_ps(beta2,rsq30);
 948             rinv3            = _mm_mul_ps(rinvsq30,rinv30);
 949             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 950             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 951             felec            = _mm_mul_ps(qq30,felec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 956
 957              /* Update vectorial force */
 958             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 959             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 960             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 961
 962             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 963             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 964             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 965
 966             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 967             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 968             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 969             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 970
 971             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 972
 973             /* Inner loop uses 87 flops */
 974         }
 975
 976         /* End of innermost loop */
 977
 978         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 979                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 980
 981         /* Increment number of inner iterations */
 982         inneriter                  += j_index_end - j_index_start;
 983
 984         /* Outer loop uses 18 flops */
 985     }
 986
 987     /* Increment number of outer iterations */
 988     outeriter        += nri;
 989
 990     /* Update outer/inner flops */
 991
 992     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*87);
 993 }