src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_double.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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double 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_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 103     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 104     __m128d          dummy_mask,cutoff_mask;
 105     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 106     __m128d          one     = _mm_set1_pd(1.0);
 107     __m128d          two     = _mm_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm_set1_pd(fr->ic->k_rf);
 122     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 123     crf              = _mm_set1_pd(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 159                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 160
 161         fix0             = _mm_setzero_pd();
 162         fiy0             = _mm_setzero_pd();
 163         fiz0             = _mm_setzero_pd();
 164         fix1             = _mm_setzero_pd();
 165         fiy1             = _mm_setzero_pd();
 166         fiz1             = _mm_setzero_pd();
 167         fix2             = _mm_setzero_pd();
 168         fiy2             = _mm_setzero_pd();
 169         fiz2             = _mm_setzero_pd();
 170         fix3             = _mm_setzero_pd();
 171         fiy3             = _mm_setzero_pd();
 172         fiz3             = _mm_setzero_pd();
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm_setzero_pd();
 176         vvdwsum          = _mm_setzero_pd();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187
 188             /* load j atom coordinates */
 189             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _mm_sub_pd(ix0,jx0);
 194             dy00             = _mm_sub_pd(iy0,jy0);
 195             dz00             = _mm_sub_pd(iz0,jz0);
 196             dx10             = _mm_sub_pd(ix1,jx0);
 197             dy10             = _mm_sub_pd(iy1,jy0);
 198             dz10             = _mm_sub_pd(iz1,jz0);
 199             dx20             = _mm_sub_pd(ix2,jx0);
 200             dy20             = _mm_sub_pd(iy2,jy0);
 201             dz20             = _mm_sub_pd(iz2,jz0);
 202             dx30             = _mm_sub_pd(ix3,jx0);
 203             dy30             = _mm_sub_pd(iy3,jy0);
 204             dz30             = _mm_sub_pd(iz3,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 208             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 209             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 210             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 211
 212             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 213             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 214             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 215
 216             rinvsq00         = gmx_mm_inv_pd(rsq00);
 217             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 218             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 219             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 220
 221             /* Load parameters for j particles */
 222             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 223             vdwjidx0A        = 2*vdwtype[jnrA+0];
 224             vdwjidx0B        = 2*vdwtype[jnrB+0];
 225
 226             fjx0             = _mm_setzero_pd();
 227             fjy0             = _mm_setzero_pd();
 228             fjz0             = _mm_setzero_pd();
 229
 230             /**************************
 231              * CALCULATE INTERACTIONS *
 232              **************************/
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 236                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 237
 238             /* LENNARD-JONES DISPERSION/REPULSION */
 239
 240             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 241             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 242             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 243             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 244             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 245
 246             /* Update potential sum for this i atom from the interaction with this j atom. */
 247             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 248
 249             fscal            = fvdw;
 250
 251             /* Update vectorial force */
 252             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 253             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 254             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 255
 256             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 257             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 258             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             qq10             = _mm_mul_pd(iq1,jq0);
 266
 267             /* REACTION-FIELD ELECTROSTATICS */
 268             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 269             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velecsum         = _mm_add_pd(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276             /* Update vectorial force */
 277             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 278             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 279             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 280
 281             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 282             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 283             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             qq20             = _mm_mul_pd(iq2,jq0);
 291
 292             /* REACTION-FIELD ELECTROSTATICS */
 293             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 294             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velecsum         = _mm_add_pd(velecsum,velec);
 298
 299             fscal            = felec;
 300
 301             /* Update vectorial force */
 302             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 303             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 304             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 305
 306             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 307             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 308             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             /* Compute parameters for interactions between i and j atoms */
 315             qq30             = _mm_mul_pd(iq3,jq0);
 316
 317             /* REACTION-FIELD ELECTROSTATICS */
 318             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 319             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 320
 321             /* Update potential sum for this i atom from the interaction with this j atom. */
 322             velecsum         = _mm_add_pd(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             /* Update vectorial force */
 327             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 328             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 329             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 330
 331             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 332             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 333             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 334
 335             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 336
 337             /* Inner loop uses 143 flops */
 338         }
 339
 340         if(jidx<j_index_end)
 341         {
 342
 343             jnrA             = jjnr[jidx];
 344             j_coord_offsetA  = DIM*jnrA;
 345
 346             /* load j atom coordinates */
 347             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 348                                               &jx0,&jy0,&jz0);
 349
 350             /* Calculate displacement vector */
 351             dx00             = _mm_sub_pd(ix0,jx0);
 352             dy00             = _mm_sub_pd(iy0,jy0);
 353             dz00             = _mm_sub_pd(iz0,jz0);
 354             dx10             = _mm_sub_pd(ix1,jx0);
 355             dy10             = _mm_sub_pd(iy1,jy0);
 356             dz10             = _mm_sub_pd(iz1,jz0);
 357             dx20             = _mm_sub_pd(ix2,jx0);
 358             dy20             = _mm_sub_pd(iy2,jy0);
 359             dz20             = _mm_sub_pd(iz2,jz0);
 360             dx30             = _mm_sub_pd(ix3,jx0);
 361             dy30             = _mm_sub_pd(iy3,jy0);
 362             dz30             = _mm_sub_pd(iz3,jz0);
 363
 364             /* Calculate squared distance and things based on it */
 365             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 366             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 367             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 368             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 369
 370             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 371             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 372             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 373
 374             rinvsq00         = gmx_mm_inv_pd(rsq00);
 375             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 376             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 377             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 378
 379             /* Load parameters for j particles */
 380             jq0              = _mm_load_sd(charge+jnrA+0);
 381             vdwjidx0A        = 2*vdwtype[jnrA+0];
 382
 383             fjx0             = _mm_setzero_pd();
 384             fjy0             = _mm_setzero_pd();
 385             fjz0             = _mm_setzero_pd();
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             /* Compute parameters for interactions between i and j atoms */
 392             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 393
 394             /* LENNARD-JONES DISPERSION/REPULSION */
 395
 396             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 397             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 398             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 399             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 400             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 404             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 405
 406             fscal            = fvdw;
 407
 408             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 409
 410             /* Update vectorial force */
 411             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 412             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 413             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 414
 415             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 416             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 417             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq10             = _mm_mul_pd(iq1,jq0);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 428             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 432             velecsum         = _mm_add_pd(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 437
 438             /* Update vectorial force */
 439             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 440             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 441             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 442
 443             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 444             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 445             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* Compute parameters for interactions between i and j atoms */
 452             qq20             = _mm_mul_pd(iq2,jq0);
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 456             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 460             velecsum         = _mm_add_pd(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 465
 466             /* Update vectorial force */
 467             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 468             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 469             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 470
 471             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 472             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 473             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* Compute parameters for interactions between i and j atoms */
 480             qq30             = _mm_mul_pd(iq3,jq0);
 481
 482             /* REACTION-FIELD ELECTROSTATICS */
 483             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 484             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 488             velecsum         = _mm_add_pd(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 493
 494             /* Update vectorial force */
 495             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 496             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 497             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 498
 499             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 500             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 501             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 502
 503             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 504
 505             /* Inner loop uses 143 flops */
 506         }
 507
 508         /* End of innermost loop */
 509
 510         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 511                                               f+i_coord_offset,fshift+i_shift_offset);
 512
 513         ggid                        = gid[iidx];
 514         /* Update potential energies */
 515         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 516         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 517
 518         /* Increment number of inner iterations */
 519         inneriter                  += j_index_end - j_index_start;
 520
 521         /* Outer loop uses 26 flops */
 522     }
 523
 524     /* Increment number of outer iterations */
 525     outeriter        += nri;
 526
 527     /* Update outer/inner flops */
 528
 529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*143);
 530 }
 531 /*
 532  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 533  * Electrostatics interaction: ReactionField
 534  * VdW interaction:            LennardJones
 535  * Geometry:                   Water4-Particle
 536  * Calculate force/pot:        Force
 537  */
 538 void
 539 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 540                     (t_nblist                    * gmx_restrict       nlist,
 541                      rvec                        * gmx_restrict          xx,
 542                      rvec                        * gmx_restrict          ff,
 543                      t_forcerec                  * gmx_restrict          fr,
 544                      t_mdatoms                   * gmx_restrict     mdatoms,
 545                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 546                      t_nrnb                      * gmx_restrict        nrnb)
 547 {
 548     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 549      * just 0 for non-waters.
 550      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 551      * jnr indices corresponding to data put in the four positions in the SIMD register.
 552      */
 553     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 554     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 555     int              jnrA,jnrB;
 556     int              j_coord_offsetA,j_coord_offsetB;
 557     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 558     real             rcutoff_scalar;
 559     real             *shiftvec,*fshift,*x,*f;
 560     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 561     int              vdwioffset0;
 562     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 563     int              vdwioffset1;
 564     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 565     int              vdwioffset2;
 566     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 567     int              vdwioffset3;
 568     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 569     int              vdwjidx0A,vdwjidx0B;
 570     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 571     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 572     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 573     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 574     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 575     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 576     real             *charge;
 577     int              nvdwtype;
 578     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 579     int              *vdwtype;
 580     real             *vdwparam;
 581     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 582     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 583     __m128d          dummy_mask,cutoff_mask;
 584     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 585     __m128d          one     = _mm_set1_pd(1.0);
 586     __m128d          two     = _mm_set1_pd(2.0);
 587     x                = xx[0];
 588     f                = ff[0];
 589
 590     nri              = nlist->nri;
 591     iinr             = nlist->iinr;
 592     jindex           = nlist->jindex;
 593     jjnr             = nlist->jjnr;
 594     shiftidx         = nlist->shift;
 595     gid              = nlist->gid;
 596     shiftvec         = fr->shift_vec[0];
 597     fshift           = fr->fshift[0];
 598     facel            = _mm_set1_pd(fr->epsfac);
 599     charge           = mdatoms->chargeA;
 600     krf              = _mm_set1_pd(fr->ic->k_rf);
 601     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 602     crf              = _mm_set1_pd(fr->ic->c_rf);
 603     nvdwtype         = fr->ntype;
 604     vdwparam         = fr->nbfp;
 605     vdwtype          = mdatoms->typeA;
 606
 607     /* Setup water-specific parameters */
 608     inr              = nlist->iinr[0];
 609     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 610     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 611     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 612     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 613
 614     /* Avoid stupid compiler warnings */
 615     jnrA = jnrB = 0;
 616     j_coord_offsetA = 0;
 617     j_coord_offsetB = 0;
 618
 619     outeriter        = 0;
 620     inneriter        = 0;
 621
 622     /* Start outer loop over neighborlists */
 623     for(iidx=0; iidx<nri; iidx++)
 624     {
 625         /* Load shift vector for this list */
 626         i_shift_offset   = DIM*shiftidx[iidx];
 627
 628         /* Load limits for loop over neighbors */
 629         j_index_start    = jindex[iidx];
 630         j_index_end      = jindex[iidx+1];
 631
 632         /* Get outer coordinate index */
 633         inr              = iinr[iidx];
 634         i_coord_offset   = DIM*inr;
 635
 636         /* Load i particle coords and add shift vector */
 637         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 638                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 639
 640         fix0             = _mm_setzero_pd();
 641         fiy0             = _mm_setzero_pd();
 642         fiz0             = _mm_setzero_pd();
 643         fix1             = _mm_setzero_pd();
 644         fiy1             = _mm_setzero_pd();
 645         fiz1             = _mm_setzero_pd();
 646         fix2             = _mm_setzero_pd();
 647         fiy2             = _mm_setzero_pd();
 648         fiz2             = _mm_setzero_pd();
 649         fix3             = _mm_setzero_pd();
 650         fiy3             = _mm_setzero_pd();
 651         fiz3             = _mm_setzero_pd();
 652
 653         /* Start inner kernel loop */
 654         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 655         {
 656
 657             /* Get j neighbor index, and coordinate index */
 658             jnrA             = jjnr[jidx];
 659             jnrB             = jjnr[jidx+1];
 660             j_coord_offsetA  = DIM*jnrA;
 661             j_coord_offsetB  = DIM*jnrB;
 662
 663             /* load j atom coordinates */
 664             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 665                                               &jx0,&jy0,&jz0);
 666
 667             /* Calculate displacement vector */
 668             dx00             = _mm_sub_pd(ix0,jx0);
 669             dy00             = _mm_sub_pd(iy0,jy0);
 670             dz00             = _mm_sub_pd(iz0,jz0);
 671             dx10             = _mm_sub_pd(ix1,jx0);
 672             dy10             = _mm_sub_pd(iy1,jy0);
 673             dz10             = _mm_sub_pd(iz1,jz0);
 674             dx20             = _mm_sub_pd(ix2,jx0);
 675             dy20             = _mm_sub_pd(iy2,jy0);
 676             dz20             = _mm_sub_pd(iz2,jz0);
 677             dx30             = _mm_sub_pd(ix3,jx0);
 678             dy30             = _mm_sub_pd(iy3,jy0);
 679             dz30             = _mm_sub_pd(iz3,jz0);
 680
 681             /* Calculate squared distance and things based on it */
 682             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 683             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 684             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 685             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 686
 687             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 688             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 689             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 690
 691             rinvsq00         = gmx_mm_inv_pd(rsq00);
 692             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 693             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 694             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 695
 696             /* Load parameters for j particles */
 697             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 698             vdwjidx0A        = 2*vdwtype[jnrA+0];
 699             vdwjidx0B        = 2*vdwtype[jnrB+0];
 700
 701             fjx0             = _mm_setzero_pd();
 702             fjy0             = _mm_setzero_pd();
 703             fjz0             = _mm_setzero_pd();
 704
 705             /**************************
 706              * CALCULATE INTERACTIONS *
 707              **************************/
 708
 709             /* Compute parameters for interactions between i and j atoms */
 710             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 711                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 712
 713             /* LENNARD-JONES DISPERSION/REPULSION */
 714
 715             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 716             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 717
 718             fscal            = fvdw;
 719
 720             /* Update vectorial force */
 721             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 722             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 723             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 724
 725             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 726             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 727             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             /* Compute parameters for interactions between i and j atoms */
 734             qq10             = _mm_mul_pd(iq1,jq0);
 735
 736             /* REACTION-FIELD ELECTROSTATICS */
 737             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 738
 739             fscal            = felec;
 740
 741             /* Update vectorial force */
 742             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 743             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 744             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 745
 746             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 747             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 748             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             /* Compute parameters for interactions between i and j atoms */
 755             qq20             = _mm_mul_pd(iq2,jq0);
 756
 757             /* REACTION-FIELD ELECTROSTATICS */
 758             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 759
 760             fscal            = felec;
 761
 762             /* Update vectorial force */
 763             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 764             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 765             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 766
 767             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 768             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 769             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             /* Compute parameters for interactions between i and j atoms */
 776             qq30             = _mm_mul_pd(iq3,jq0);
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 780
 781             fscal            = felec;
 782
 783             /* Update vectorial force */
 784             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 785             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 786             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 787
 788             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 789             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 790             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 791
 792             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 793
 794             /* Inner loop uses 123 flops */
 795         }
 796
 797         if(jidx<j_index_end)
 798         {
 799
 800             jnrA             = jjnr[jidx];
 801             j_coord_offsetA  = DIM*jnrA;
 802
 803             /* load j atom coordinates */
 804             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 805                                               &jx0,&jy0,&jz0);
 806
 807             /* Calculate displacement vector */
 808             dx00             = _mm_sub_pd(ix0,jx0);
 809             dy00             = _mm_sub_pd(iy0,jy0);
 810             dz00             = _mm_sub_pd(iz0,jz0);
 811             dx10             = _mm_sub_pd(ix1,jx0);
 812             dy10             = _mm_sub_pd(iy1,jy0);
 813             dz10             = _mm_sub_pd(iz1,jz0);
 814             dx20             = _mm_sub_pd(ix2,jx0);
 815             dy20             = _mm_sub_pd(iy2,jy0);
 816             dz20             = _mm_sub_pd(iz2,jz0);
 817             dx30             = _mm_sub_pd(ix3,jx0);
 818             dy30             = _mm_sub_pd(iy3,jy0);
 819             dz30             = _mm_sub_pd(iz3,jz0);
 820
 821             /* Calculate squared distance and things based on it */
 822             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 823             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 824             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 825             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 826
 827             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 828             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 829             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 830
 831             rinvsq00         = gmx_mm_inv_pd(rsq00);
 832             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 833             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 834             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 835
 836             /* Load parameters for j particles */
 837             jq0              = _mm_load_sd(charge+jnrA+0);
 838             vdwjidx0A        = 2*vdwtype[jnrA+0];
 839
 840             fjx0             = _mm_setzero_pd();
 841             fjy0             = _mm_setzero_pd();
 842             fjz0             = _mm_setzero_pd();
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* Compute parameters for interactions between i and j atoms */
 849             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 850
 851             /* LENNARD-JONES DISPERSION/REPULSION */
 852
 853             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 854             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 855
 856             fscal            = fvdw;
 857
 858             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 859
 860             /* Update vectorial force */
 861             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 862             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 863             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 864
 865             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 866             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 867             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             /* Compute parameters for interactions between i and j atoms */
 874             qq10             = _mm_mul_pd(iq1,jq0);
 875
 876             /* REACTION-FIELD ELECTROSTATICS */
 877             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 882
 883             /* Update vectorial force */
 884             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 885             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 886             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 887
 888             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 889             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 890             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             /* Compute parameters for interactions between i and j atoms */
 897             qq20             = _mm_mul_pd(iq2,jq0);
 898
 899             /* REACTION-FIELD ELECTROSTATICS */
 900             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 905
 906             /* Update vectorial force */
 907             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 908             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 909             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 910
 911             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 912             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 913             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq30             = _mm_mul_pd(iq3,jq0);
 921
 922             /* REACTION-FIELD ELECTROSTATICS */
 923             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 928
 929             /* Update vectorial force */
 930             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 931             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 932             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 933
 934             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 935             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 936             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 937
 938             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 939
 940             /* Inner loop uses 123 flops */
 941         }
 942
 943         /* End of innermost loop */
 944
 945         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 946                                               f+i_coord_offset,fshift+i_shift_offset);
 947
 948         /* Increment number of inner iterations */
 949         inneriter                  += j_index_end - j_index_start;
 950
 951         /* Outer loop uses 24 flops */
 952     }
 953
 954     /* Increment number of outer iterations */
 955     outeriter        += nri;
 956
 957     /* Update outer/inner flops */
 958
 959     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 960 }