src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/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_VdwNone_GeomW4W4_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwNone_GeomW4W4_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              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     int              vdwjidx3A,vdwjidx3B;
  93     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  94     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  95     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  96     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  97     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  98     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  99     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 100     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 101     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 102     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     __m128d          dummy_mask,cutoff_mask;
 106     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 107     __m128d          one     = _mm_set1_pd(1.0);
 108     __m128d          two     = _mm_set1_pd(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm_set1_pd(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm_set1_pd(fr->ic->k_rf);
 123     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 124     crf              = _mm_set1_pd(fr->ic->c_rf);
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 131
 132     jq1              = _mm_set1_pd(charge[inr+1]);
 133     jq2              = _mm_set1_pd(charge[inr+2]);
 134     jq3              = _mm_set1_pd(charge[inr+3]);
 135     qq11             = _mm_mul_pd(iq1,jq1);
 136     qq12             = _mm_mul_pd(iq1,jq2);
 137     qq13             = _mm_mul_pd(iq1,jq3);
 138     qq21             = _mm_mul_pd(iq2,jq1);
 139     qq22             = _mm_mul_pd(iq2,jq2);
 140     qq23             = _mm_mul_pd(iq2,jq3);
 141     qq31             = _mm_mul_pd(iq3,jq1);
 142     qq32             = _mm_mul_pd(iq3,jq2);
 143     qq33             = _mm_mul_pd(iq3,jq3);
 144
 145     /* Avoid stupid compiler warnings */
 146     jnrA = jnrB = 0;
 147     j_coord_offsetA = 0;
 148     j_coord_offsetB = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 169                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 170
 171         fix1             = _mm_setzero_pd();
 172         fiy1             = _mm_setzero_pd();
 173         fiz1             = _mm_setzero_pd();
 174         fix2             = _mm_setzero_pd();
 175         fiy2             = _mm_setzero_pd();
 176         fiz2             = _mm_setzero_pd();
 177         fix3             = _mm_setzero_pd();
 178         fiy3             = _mm_setzero_pd();
 179         fiz3             = _mm_setzero_pd();
 180
 181         /* Reset potential sums */
 182         velecsum         = _mm_setzero_pd();
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 186         {
 187
 188             /* Get j neighbor index, and coordinate index */
 189             jnrA             = jjnr[jidx];
 190             jnrB             = jjnr[jidx+1];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193
 194             /* load j atom coordinates */
 195             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 196                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 197
 198             /* Calculate displacement vector */
 199             dx11             = _mm_sub_pd(ix1,jx1);
 200             dy11             = _mm_sub_pd(iy1,jy1);
 201             dz11             = _mm_sub_pd(iz1,jz1);
 202             dx12             = _mm_sub_pd(ix1,jx2);
 203             dy12             = _mm_sub_pd(iy1,jy2);
 204             dz12             = _mm_sub_pd(iz1,jz2);
 205             dx13             = _mm_sub_pd(ix1,jx3);
 206             dy13             = _mm_sub_pd(iy1,jy3);
 207             dz13             = _mm_sub_pd(iz1,jz3);
 208             dx21             = _mm_sub_pd(ix2,jx1);
 209             dy21             = _mm_sub_pd(iy2,jy1);
 210             dz21             = _mm_sub_pd(iz2,jz1);
 211             dx22             = _mm_sub_pd(ix2,jx2);
 212             dy22             = _mm_sub_pd(iy2,jy2);
 213             dz22             = _mm_sub_pd(iz2,jz2);
 214             dx23             = _mm_sub_pd(ix2,jx3);
 215             dy23             = _mm_sub_pd(iy2,jy3);
 216             dz23             = _mm_sub_pd(iz2,jz3);
 217             dx31             = _mm_sub_pd(ix3,jx1);
 218             dy31             = _mm_sub_pd(iy3,jy1);
 219             dz31             = _mm_sub_pd(iz3,jz1);
 220             dx32             = _mm_sub_pd(ix3,jx2);
 221             dy32             = _mm_sub_pd(iy3,jy2);
 222             dz32             = _mm_sub_pd(iz3,jz2);
 223             dx33             = _mm_sub_pd(ix3,jx3);
 224             dy33             = _mm_sub_pd(iy3,jy3);
 225             dz33             = _mm_sub_pd(iz3,jz3);
 226
 227             /* Calculate squared distance and things based on it */
 228             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 229             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 230             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 231             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 232             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 233             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 234             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 235             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 236             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 237
 238             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 239             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 240             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 241             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 242             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 243             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 244             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 245             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 246             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 247
 248             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 249             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 250             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 251             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 252             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 253             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 254             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 255             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 256             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 257
 258             fjx1             = _mm_setzero_pd();
 259             fjy1             = _mm_setzero_pd();
 260             fjz1             = _mm_setzero_pd();
 261             fjx2             = _mm_setzero_pd();
 262             fjy2             = _mm_setzero_pd();
 263             fjz2             = _mm_setzero_pd();
 264             fjx3             = _mm_setzero_pd();
 265             fjy3             = _mm_setzero_pd();
 266             fjz3             = _mm_setzero_pd();
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             /* REACTION-FIELD ELECTROSTATICS */
 273             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 274             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278
 279             fscal            = felec;
 280
 281             /* Update vectorial force */
 282             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 283             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 284             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 285
 286             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 287             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 288             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             /* REACTION-FIELD ELECTROSTATICS */
 295             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 296             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 297
 298             /* Update potential sum for this i atom from the interaction with this j atom. */
 299             velecsum         = _mm_add_pd(velecsum,velec);
 300
 301             fscal            = felec;
 302
 303             /* Update vectorial force */
 304             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 305             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 306             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 307
 308             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 309             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 310             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 318             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velecsum         = _mm_add_pd(velecsum,velec);
 322
 323             fscal            = felec;
 324
 325             /* Update vectorial force */
 326             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 327             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 328             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 329
 330             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 331             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 332             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             /* REACTION-FIELD ELECTROSTATICS */
 339             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 340             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velecsum         = _mm_add_pd(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             /* Update vectorial force */
 348             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 349             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 350             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 351
 352             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 353             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 354             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 362             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 363
 364             /* Update potential sum for this i atom from the interaction with this j atom. */
 365             velecsum         = _mm_add_pd(velecsum,velec);
 366
 367             fscal            = felec;
 368
 369             /* Update vectorial force */
 370             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 371             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 372             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 373
 374             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 375             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 376             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             /* REACTION-FIELD ELECTROSTATICS */
 383             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 384             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velecsum         = _mm_add_pd(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             /* Update vectorial force */
 392             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 393             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 394             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 395
 396             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 397             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 398             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             /* REACTION-FIELD ELECTROSTATICS */
 405             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 406             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 407
 408             /* Update potential sum for this i atom from the interaction with this j atom. */
 409             velecsum         = _mm_add_pd(velecsum,velec);
 410
 411             fscal            = felec;
 412
 413             /* Update vectorial force */
 414             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 415             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 416             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 417
 418             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 419             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 420             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 428             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velecsum         = _mm_add_pd(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             /* Update vectorial force */
 436             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 437             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 438             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 439
 440             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 441             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 442             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             /* REACTION-FIELD ELECTROSTATICS */
 449             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 450             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velecsum         = _mm_add_pd(velecsum,velec);
 454
 455             fscal            = felec;
 456
 457             /* Update vectorial force */
 458             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 459             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 460             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 461
 462             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 463             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 464             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 465
 466             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 467
 468             /* Inner loop uses 315 flops */
 469         }
 470
 471         if(jidx<j_index_end)
 472         {
 473
 474             jnrA             = jjnr[jidx];
 475             j_coord_offsetA  = DIM*jnrA;
 476
 477             /* load j atom coordinates */
 478             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 479                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 480
 481             /* Calculate displacement vector */
 482             dx11             = _mm_sub_pd(ix1,jx1);
 483             dy11             = _mm_sub_pd(iy1,jy1);
 484             dz11             = _mm_sub_pd(iz1,jz1);
 485             dx12             = _mm_sub_pd(ix1,jx2);
 486             dy12             = _mm_sub_pd(iy1,jy2);
 487             dz12             = _mm_sub_pd(iz1,jz2);
 488             dx13             = _mm_sub_pd(ix1,jx3);
 489             dy13             = _mm_sub_pd(iy1,jy3);
 490             dz13             = _mm_sub_pd(iz1,jz3);
 491             dx21             = _mm_sub_pd(ix2,jx1);
 492             dy21             = _mm_sub_pd(iy2,jy1);
 493             dz21             = _mm_sub_pd(iz2,jz1);
 494             dx22             = _mm_sub_pd(ix2,jx2);
 495             dy22             = _mm_sub_pd(iy2,jy2);
 496             dz22             = _mm_sub_pd(iz2,jz2);
 497             dx23             = _mm_sub_pd(ix2,jx3);
 498             dy23             = _mm_sub_pd(iy2,jy3);
 499             dz23             = _mm_sub_pd(iz2,jz3);
 500             dx31             = _mm_sub_pd(ix3,jx1);
 501             dy31             = _mm_sub_pd(iy3,jy1);
 502             dz31             = _mm_sub_pd(iz3,jz1);
 503             dx32             = _mm_sub_pd(ix3,jx2);
 504             dy32             = _mm_sub_pd(iy3,jy2);
 505             dz32             = _mm_sub_pd(iz3,jz2);
 506             dx33             = _mm_sub_pd(ix3,jx3);
 507             dy33             = _mm_sub_pd(iy3,jy3);
 508             dz33             = _mm_sub_pd(iz3,jz3);
 509
 510             /* Calculate squared distance and things based on it */
 511             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 512             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 513             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 514             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 515             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 516             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 517             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 518             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 519             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 520
 521             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 522             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 523             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 524             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 525             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 526             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 527             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 528             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 529             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 530
 531             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 532             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 533             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 534             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 535             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 536             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 537             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 538             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 539             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 540
 541             fjx1             = _mm_setzero_pd();
 542             fjy1             = _mm_setzero_pd();
 543             fjz1             = _mm_setzero_pd();
 544             fjx2             = _mm_setzero_pd();
 545             fjy2             = _mm_setzero_pd();
 546             fjz2             = _mm_setzero_pd();
 547             fjx3             = _mm_setzero_pd();
 548             fjy3             = _mm_setzero_pd();
 549             fjz3             = _mm_setzero_pd();
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             /* REACTION-FIELD ELECTROSTATICS */
 556             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 557             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 561             velecsum         = _mm_add_pd(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 566
 567             /* Update vectorial force */
 568             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 569             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 570             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 571
 572             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 573             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 574             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             /* REACTION-FIELD ELECTROSTATICS */
 581             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 582             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 583
 584             /* Update potential sum for this i atom from the interaction with this j atom. */
 585             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 586             velecsum         = _mm_add_pd(velecsum,velec);
 587
 588             fscal            = felec;
 589
 590             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 591
 592             /* Update vectorial force */
 593             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 594             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 595             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 596
 597             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 598             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 599             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             /* REACTION-FIELD ELECTROSTATICS */
 606             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 607             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 611             velecsum         = _mm_add_pd(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 616
 617             /* Update vectorial force */
 618             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 619             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 620             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 621
 622             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 623             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 624             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 625
 626             /**************************
 627              * CALCULATE INTERACTIONS *
 628              **************************/
 629
 630             /* REACTION-FIELD ELECTROSTATICS */
 631             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 632             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 633
 634             /* Update potential sum for this i atom from the interaction with this j atom. */
 635             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 636             velecsum         = _mm_add_pd(velecsum,velec);
 637
 638             fscal            = felec;
 639
 640             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 641
 642             /* Update vectorial force */
 643             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 644             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 645             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 646
 647             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 648             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 649             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 650
 651             /**************************
 652              * CALCULATE INTERACTIONS *
 653              **************************/
 654
 655             /* REACTION-FIELD ELECTROSTATICS */
 656             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 657             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 658
 659             /* Update potential sum for this i atom from the interaction with this j atom. */
 660             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 661             velecsum         = _mm_add_pd(velecsum,velec);
 662
 663             fscal            = felec;
 664
 665             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 666
 667             /* Update vectorial force */
 668             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 669             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 670             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 671
 672             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 673             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 674             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 675
 676             /**************************
 677              * CALCULATE INTERACTIONS *
 678              **************************/
 679
 680             /* REACTION-FIELD ELECTROSTATICS */
 681             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 682             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 683
 684             /* Update potential sum for this i atom from the interaction with this j atom. */
 685             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 686             velecsum         = _mm_add_pd(velecsum,velec);
 687
 688             fscal            = felec;
 689
 690             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 691
 692             /* Update vectorial force */
 693             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 694             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 695             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 696
 697             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 698             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 699             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             /* REACTION-FIELD ELECTROSTATICS */
 706             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 707             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 708
 709             /* Update potential sum for this i atom from the interaction with this j atom. */
 710             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 711             velecsum         = _mm_add_pd(velecsum,velec);
 712
 713             fscal            = felec;
 714
 715             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 716
 717             /* Update vectorial force */
 718             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 719             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 720             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 721
 722             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 723             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 724             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             /* REACTION-FIELD ELECTROSTATICS */
 731             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 732             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 736             velecsum         = _mm_add_pd(velecsum,velec);
 737
 738             fscal            = felec;
 739
 740             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 741
 742             /* Update vectorial force */
 743             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 744             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 745             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 746
 747             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 748             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 749             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* REACTION-FIELD ELECTROSTATICS */
 756             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 757             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 761             velecsum         = _mm_add_pd(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 766
 767             /* Update vectorial force */
 768             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 769             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 770             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 771
 772             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 773             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 774             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 775
 776             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 777
 778             /* Inner loop uses 315 flops */
 779         }
 780
 781         /* End of innermost loop */
 782
 783         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 784                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 785
 786         ggid                        = gid[iidx];
 787         /* Update potential energies */
 788         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 789
 790         /* Increment number of inner iterations */
 791         inneriter                  += j_index_end - j_index_start;
 792
 793         /* Outer loop uses 19 flops */
 794     }
 795
 796     /* Increment number of outer iterations */
 797     outeriter        += nri;
 798
 799     /* Update outer/inner flops */
 800
 801     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*315);
 802 }
 803 /*
 804  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 805  * Electrostatics interaction: ReactionField
 806  * VdW interaction:            None
 807  * Geometry:                   Water4-Water4
 808  * Calculate force/pot:        Force
 809  */
 810 void
 811 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 812                     (t_nblist                    * gmx_restrict       nlist,
 813                      rvec                        * gmx_restrict          xx,
 814                      rvec                        * gmx_restrict          ff,
 815                      t_forcerec                  * gmx_restrict          fr,
 816                      t_mdatoms                   * gmx_restrict     mdatoms,
 817                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 818                      t_nrnb                      * gmx_restrict        nrnb)
 819 {
 820     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 821      * just 0 for non-waters.
 822      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 823      * jnr indices corresponding to data put in the four positions in the SIMD register.
 824      */
 825     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 826     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 827     int              jnrA,jnrB;
 828     int              j_coord_offsetA,j_coord_offsetB;
 829     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 830     real             rcutoff_scalar;
 831     real             *shiftvec,*fshift,*x,*f;
 832     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 833     int              vdwioffset1;
 834     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 835     int              vdwioffset2;
 836     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 837     int              vdwioffset3;
 838     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 839     int              vdwjidx1A,vdwjidx1B;
 840     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 841     int              vdwjidx2A,vdwjidx2B;
 842     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 843     int              vdwjidx3A,vdwjidx3B;
 844     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 845     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 846     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 847     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 848     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 849     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 850     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 851     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 852     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 853     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 854     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 855     real             *charge;
 856     __m128d          dummy_mask,cutoff_mask;
 857     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 858     __m128d          one     = _mm_set1_pd(1.0);
 859     __m128d          two     = _mm_set1_pd(2.0);
 860     x                = xx[0];
 861     f                = ff[0];
 862
 863     nri              = nlist->nri;
 864     iinr             = nlist->iinr;
 865     jindex           = nlist->jindex;
 866     jjnr             = nlist->jjnr;
 867     shiftidx         = nlist->shift;
 868     gid              = nlist->gid;
 869     shiftvec         = fr->shift_vec[0];
 870     fshift           = fr->fshift[0];
 871     facel            = _mm_set1_pd(fr->epsfac);
 872     charge           = mdatoms->chargeA;
 873     krf              = _mm_set1_pd(fr->ic->k_rf);
 874     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 875     crf              = _mm_set1_pd(fr->ic->c_rf);
 876
 877     /* Setup water-specific parameters */
 878     inr              = nlist->iinr[0];
 879     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 880     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 881     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 882
 883     jq1              = _mm_set1_pd(charge[inr+1]);
 884     jq2              = _mm_set1_pd(charge[inr+2]);
 885     jq3              = _mm_set1_pd(charge[inr+3]);
 886     qq11             = _mm_mul_pd(iq1,jq1);
 887     qq12             = _mm_mul_pd(iq1,jq2);
 888     qq13             = _mm_mul_pd(iq1,jq3);
 889     qq21             = _mm_mul_pd(iq2,jq1);
 890     qq22             = _mm_mul_pd(iq2,jq2);
 891     qq23             = _mm_mul_pd(iq2,jq3);
 892     qq31             = _mm_mul_pd(iq3,jq1);
 893     qq32             = _mm_mul_pd(iq3,jq2);
 894     qq33             = _mm_mul_pd(iq3,jq3);
 895
 896     /* Avoid stupid compiler warnings */
 897     jnrA = jnrB = 0;
 898     j_coord_offsetA = 0;
 899     j_coord_offsetB = 0;
 900
 901     outeriter        = 0;
 902     inneriter        = 0;
 903
 904     /* Start outer loop over neighborlists */
 905     for(iidx=0; iidx<nri; iidx++)
 906     {
 907         /* Load shift vector for this list */
 908         i_shift_offset   = DIM*shiftidx[iidx];
 909
 910         /* Load limits for loop over neighbors */
 911         j_index_start    = jindex[iidx];
 912         j_index_end      = jindex[iidx+1];
 913
 914         /* Get outer coordinate index */
 915         inr              = iinr[iidx];
 916         i_coord_offset   = DIM*inr;
 917
 918         /* Load i particle coords and add shift vector */
 919         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 920                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 921
 922         fix1             = _mm_setzero_pd();
 923         fiy1             = _mm_setzero_pd();
 924         fiz1             = _mm_setzero_pd();
 925         fix2             = _mm_setzero_pd();
 926         fiy2             = _mm_setzero_pd();
 927         fiz2             = _mm_setzero_pd();
 928         fix3             = _mm_setzero_pd();
 929         fiy3             = _mm_setzero_pd();
 930         fiz3             = _mm_setzero_pd();
 931
 932         /* Start inner kernel loop */
 933         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 934         {
 935
 936             /* Get j neighbor index, and coordinate index */
 937             jnrA             = jjnr[jidx];
 938             jnrB             = jjnr[jidx+1];
 939             j_coord_offsetA  = DIM*jnrA;
 940             j_coord_offsetB  = DIM*jnrB;
 941
 942             /* load j atom coordinates */
 943             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 944                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 945
 946             /* Calculate displacement vector */
 947             dx11             = _mm_sub_pd(ix1,jx1);
 948             dy11             = _mm_sub_pd(iy1,jy1);
 949             dz11             = _mm_sub_pd(iz1,jz1);
 950             dx12             = _mm_sub_pd(ix1,jx2);
 951             dy12             = _mm_sub_pd(iy1,jy2);
 952             dz12             = _mm_sub_pd(iz1,jz2);
 953             dx13             = _mm_sub_pd(ix1,jx3);
 954             dy13             = _mm_sub_pd(iy1,jy3);
 955             dz13             = _mm_sub_pd(iz1,jz3);
 956             dx21             = _mm_sub_pd(ix2,jx1);
 957             dy21             = _mm_sub_pd(iy2,jy1);
 958             dz21             = _mm_sub_pd(iz2,jz1);
 959             dx22             = _mm_sub_pd(ix2,jx2);
 960             dy22             = _mm_sub_pd(iy2,jy2);
 961             dz22             = _mm_sub_pd(iz2,jz2);
 962             dx23             = _mm_sub_pd(ix2,jx3);
 963             dy23             = _mm_sub_pd(iy2,jy3);
 964             dz23             = _mm_sub_pd(iz2,jz3);
 965             dx31             = _mm_sub_pd(ix3,jx1);
 966             dy31             = _mm_sub_pd(iy3,jy1);
 967             dz31             = _mm_sub_pd(iz3,jz1);
 968             dx32             = _mm_sub_pd(ix3,jx2);
 969             dy32             = _mm_sub_pd(iy3,jy2);
 970             dz32             = _mm_sub_pd(iz3,jz2);
 971             dx33             = _mm_sub_pd(ix3,jx3);
 972             dy33             = _mm_sub_pd(iy3,jy3);
 973             dz33             = _mm_sub_pd(iz3,jz3);
 974
 975             /* Calculate squared distance and things based on it */
 976             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 977             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 978             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 979             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 980             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 981             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 982             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 983             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 984             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 985
 986             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 987             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 988             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 989             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 990             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 991             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 992             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 993             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 994             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 995
 996             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 997             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 998             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 999             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1000             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1001             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1002             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1003             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1004             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1005
1006             fjx1             = _mm_setzero_pd();
1007             fjy1             = _mm_setzero_pd();
1008             fjz1             = _mm_setzero_pd();
1009             fjx2             = _mm_setzero_pd();
1010             fjy2             = _mm_setzero_pd();
1011             fjz2             = _mm_setzero_pd();
1012             fjx3             = _mm_setzero_pd();
1013             fjy3             = _mm_setzero_pd();
1014             fjz3             = _mm_setzero_pd();
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             /* REACTION-FIELD ELECTROSTATICS */
1021             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1022
1023             fscal            = felec;
1024
1025             /* Update vectorial force */
1026             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1027             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1028             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1029
1030             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1031             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1032             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1033
1034             /**************************
1035              * CALCULATE INTERACTIONS *
1036              **************************/
1037
1038             /* REACTION-FIELD ELECTROSTATICS */
1039             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1040
1041             fscal            = felec;
1042
1043             /* Update vectorial force */
1044             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1045             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1046             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1047
1048             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1049             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1050             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             /* REACTION-FIELD ELECTROSTATICS */
1057             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1058
1059             fscal            = felec;
1060
1061             /* Update vectorial force */
1062             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1063             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1064             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1065
1066             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1067             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1068             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             /* REACTION-FIELD ELECTROSTATICS */
1075             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1076
1077             fscal            = felec;
1078
1079             /* Update vectorial force */
1080             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1081             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1082             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1083
1084             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1085             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1086             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1087
1088             /**************************
1089              * CALCULATE INTERACTIONS *
1090              **************************/
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1094
1095             fscal            = felec;
1096
1097             /* Update vectorial force */
1098             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1099             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1100             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1101
1102             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1103             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1104             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1105
1106             /**************************
1107              * CALCULATE INTERACTIONS *
1108              **************************/
1109
1110             /* REACTION-FIELD ELECTROSTATICS */
1111             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1112
1113             fscal            = felec;
1114
1115             /* Update vectorial force */
1116             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1117             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1118             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1119
1120             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1121             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1122             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1123
1124             /**************************
1125              * CALCULATE INTERACTIONS *
1126              **************************/
1127
1128             /* REACTION-FIELD ELECTROSTATICS */
1129             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1130
1131             fscal            = felec;
1132
1133             /* Update vectorial force */
1134             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1135             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1136             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1137
1138             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1139             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1140             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             /* REACTION-FIELD ELECTROSTATICS */
1147             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1148
1149             fscal            = felec;
1150
1151             /* Update vectorial force */
1152             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1153             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1154             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1155
1156             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1157             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1158             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             /* REACTION-FIELD ELECTROSTATICS */
1165             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1166
1167             fscal            = felec;
1168
1169             /* Update vectorial force */
1170             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1171             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1172             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1173
1174             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1175             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1176             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1177
1178             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1179
1180             /* Inner loop uses 270 flops */
1181         }
1182
1183         if(jidx<j_index_end)
1184         {
1185
1186             jnrA             = jjnr[jidx];
1187             j_coord_offsetA  = DIM*jnrA;
1188
1189             /* load j atom coordinates */
1190             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1191                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1192
1193             /* Calculate displacement vector */
1194             dx11             = _mm_sub_pd(ix1,jx1);
1195             dy11             = _mm_sub_pd(iy1,jy1);
1196             dz11             = _mm_sub_pd(iz1,jz1);
1197             dx12             = _mm_sub_pd(ix1,jx2);
1198             dy12             = _mm_sub_pd(iy1,jy2);
1199             dz12             = _mm_sub_pd(iz1,jz2);
1200             dx13             = _mm_sub_pd(ix1,jx3);
1201             dy13             = _mm_sub_pd(iy1,jy3);
1202             dz13             = _mm_sub_pd(iz1,jz3);
1203             dx21             = _mm_sub_pd(ix2,jx1);
1204             dy21             = _mm_sub_pd(iy2,jy1);
1205             dz21             = _mm_sub_pd(iz2,jz1);
1206             dx22             = _mm_sub_pd(ix2,jx2);
1207             dy22             = _mm_sub_pd(iy2,jy2);
1208             dz22             = _mm_sub_pd(iz2,jz2);
1209             dx23             = _mm_sub_pd(ix2,jx3);
1210             dy23             = _mm_sub_pd(iy2,jy3);
1211             dz23             = _mm_sub_pd(iz2,jz3);
1212             dx31             = _mm_sub_pd(ix3,jx1);
1213             dy31             = _mm_sub_pd(iy3,jy1);
1214             dz31             = _mm_sub_pd(iz3,jz1);
1215             dx32             = _mm_sub_pd(ix3,jx2);
1216             dy32             = _mm_sub_pd(iy3,jy2);
1217             dz32             = _mm_sub_pd(iz3,jz2);
1218             dx33             = _mm_sub_pd(ix3,jx3);
1219             dy33             = _mm_sub_pd(iy3,jy3);
1220             dz33             = _mm_sub_pd(iz3,jz3);
1221
1222             /* Calculate squared distance and things based on it */
1223             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1224             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1225             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1226             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1227             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1228             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1229             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1230             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1231             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1232
1233             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1234             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1235             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1236             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1237             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1238             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1239             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1240             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1241             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1242
1243             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1244             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1245             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1246             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1247             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1248             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1249             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1250             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1251             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1252
1253             fjx1             = _mm_setzero_pd();
1254             fjy1             = _mm_setzero_pd();
1255             fjz1             = _mm_setzero_pd();
1256             fjx2             = _mm_setzero_pd();
1257             fjy2             = _mm_setzero_pd();
1258             fjz2             = _mm_setzero_pd();
1259             fjx3             = _mm_setzero_pd();
1260             fjy3             = _mm_setzero_pd();
1261             fjz3             = _mm_setzero_pd();
1262
1263             /**************************
1264              * CALCULATE INTERACTIONS *
1265              **************************/
1266
1267             /* REACTION-FIELD ELECTROSTATICS */
1268             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1269
1270             fscal            = felec;
1271
1272             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1273
1274             /* Update vectorial force */
1275             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1276             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1277             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1278
1279             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1280             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1281             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1282
1283             /**************************
1284              * CALCULATE INTERACTIONS *
1285              **************************/
1286
1287             /* REACTION-FIELD ELECTROSTATICS */
1288             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1289
1290             fscal            = felec;
1291
1292             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1293
1294             /* Update vectorial force */
1295             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1296             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1297             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1298
1299             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1300             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1301             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             /* REACTION-FIELD ELECTROSTATICS */
1308             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1309
1310             fscal            = felec;
1311
1312             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1313
1314             /* Update vectorial force */
1315             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1316             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1317             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1318
1319             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1320             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1321             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1322
1323             /**************************
1324              * CALCULATE INTERACTIONS *
1325              **************************/
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1329
1330             fscal            = felec;
1331
1332             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1333
1334             /* Update vectorial force */
1335             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1336             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1337             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1338
1339             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1340             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1341             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1342
1343             /**************************
1344              * CALCULATE INTERACTIONS *
1345              **************************/
1346
1347             /* REACTION-FIELD ELECTROSTATICS */
1348             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1349
1350             fscal            = felec;
1351
1352             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1353
1354             /* Update vectorial force */
1355             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1356             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1357             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1358
1359             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1360             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1361             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1362
1363             /**************************
1364              * CALCULATE INTERACTIONS *
1365              **************************/
1366
1367             /* REACTION-FIELD ELECTROSTATICS */
1368             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1369
1370             fscal            = felec;
1371
1372             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1373
1374             /* Update vectorial force */
1375             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1376             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1377             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1378
1379             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1380             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1381             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1382
1383             /**************************
1384              * CALCULATE INTERACTIONS *
1385              **************************/
1386
1387             /* REACTION-FIELD ELECTROSTATICS */
1388             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1389
1390             fscal            = felec;
1391
1392             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1393
1394             /* Update vectorial force */
1395             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1396             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1397             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1398
1399             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1400             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1401             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1402
1403             /**************************
1404              * CALCULATE INTERACTIONS *
1405              **************************/
1406
1407             /* REACTION-FIELD ELECTROSTATICS */
1408             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1409
1410             fscal            = felec;
1411
1412             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1413
1414             /* Update vectorial force */
1415             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1416             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1417             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1418
1419             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1420             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1421             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1422
1423             /**************************
1424              * CALCULATE INTERACTIONS *
1425              **************************/
1426
1427             /* REACTION-FIELD ELECTROSTATICS */
1428             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1429
1430             fscal            = felec;
1431
1432             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1433
1434             /* Update vectorial force */
1435             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1436             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1437             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1438
1439             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1440             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1441             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1442
1443             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1444
1445             /* Inner loop uses 270 flops */
1446         }
1447
1448         /* End of innermost loop */
1449
1450         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1451                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1452
1453         /* Increment number of inner iterations */
1454         inneriter                  += j_index_end - j_index_start;
1455
1456         /* Outer loop uses 18 flops */
1457     }
1458
1459     /* Increment number of outer iterations */
1460     outeriter        += nri;
1461
1462     /* Update outer/inner flops */
1463
1464     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
1465 }