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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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  *
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  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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset1;
  80     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  81     int              vdwioffset2;
  82     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  83     int              vdwioffset3;
  84     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  85     int              vdwjidx1A,vdwjidx1B;
  86     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  87     int              vdwjidx2A,vdwjidx2B;
  88     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  89     int              vdwjidx3A,vdwjidx3B;
  90     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  91     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  92     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  93     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  94     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  95     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  96     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  97     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  98     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  99     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 100     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->ic->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_pd(fr->ic->k_rf);
 120     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_pd(fr->ic->c_rf);
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 126     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 127     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 128
 129     jq1              = _mm_set1_pd(charge[inr+1]);
 130     jq2              = _mm_set1_pd(charge[inr+2]);
 131     jq3              = _mm_set1_pd(charge[inr+3]);
 132     qq11             = _mm_mul_pd(iq1,jq1);
 133     qq12             = _mm_mul_pd(iq1,jq2);
 134     qq13             = _mm_mul_pd(iq1,jq3);
 135     qq21             = _mm_mul_pd(iq2,jq1);
 136     qq22             = _mm_mul_pd(iq2,jq2);
 137     qq23             = _mm_mul_pd(iq2,jq3);
 138     qq31             = _mm_mul_pd(iq3,jq1);
 139     qq32             = _mm_mul_pd(iq3,jq2);
 140     qq33             = _mm_mul_pd(iq3,jq3);
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 166                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 167
 168         fix1             = _mm_setzero_pd();
 169         fiy1             = _mm_setzero_pd();
 170         fiz1             = _mm_setzero_pd();
 171         fix2             = _mm_setzero_pd();
 172         fiy2             = _mm_setzero_pd();
 173         fiz2             = _mm_setzero_pd();
 174         fix3             = _mm_setzero_pd();
 175         fiy3             = _mm_setzero_pd();
 176         fiz3             = _mm_setzero_pd();
 177
 178         /* Reset potential sums */
 179         velecsum         = _mm_setzero_pd();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190
 191             /* load j atom coordinates */
 192             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 193                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 194
 195             /* Calculate displacement vector */
 196             dx11             = _mm_sub_pd(ix1,jx1);
 197             dy11             = _mm_sub_pd(iy1,jy1);
 198             dz11             = _mm_sub_pd(iz1,jz1);
 199             dx12             = _mm_sub_pd(ix1,jx2);
 200             dy12             = _mm_sub_pd(iy1,jy2);
 201             dz12             = _mm_sub_pd(iz1,jz2);
 202             dx13             = _mm_sub_pd(ix1,jx3);
 203             dy13             = _mm_sub_pd(iy1,jy3);
 204             dz13             = _mm_sub_pd(iz1,jz3);
 205             dx21             = _mm_sub_pd(ix2,jx1);
 206             dy21             = _mm_sub_pd(iy2,jy1);
 207             dz21             = _mm_sub_pd(iz2,jz1);
 208             dx22             = _mm_sub_pd(ix2,jx2);
 209             dy22             = _mm_sub_pd(iy2,jy2);
 210             dz22             = _mm_sub_pd(iz2,jz2);
 211             dx23             = _mm_sub_pd(ix2,jx3);
 212             dy23             = _mm_sub_pd(iy2,jy3);
 213             dz23             = _mm_sub_pd(iz2,jz3);
 214             dx31             = _mm_sub_pd(ix3,jx1);
 215             dy31             = _mm_sub_pd(iy3,jy1);
 216             dz31             = _mm_sub_pd(iz3,jz1);
 217             dx32             = _mm_sub_pd(ix3,jx2);
 218             dy32             = _mm_sub_pd(iy3,jy2);
 219             dz32             = _mm_sub_pd(iz3,jz2);
 220             dx33             = _mm_sub_pd(ix3,jx3);
 221             dy33             = _mm_sub_pd(iy3,jy3);
 222             dz33             = _mm_sub_pd(iz3,jz3);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 226             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 227             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 228             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 229             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 230             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 231             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 232             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 233             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 234
 235             rinv11           = avx128fma_invsqrt_d(rsq11);
 236             rinv12           = avx128fma_invsqrt_d(rsq12);
 237             rinv13           = avx128fma_invsqrt_d(rsq13);
 238             rinv21           = avx128fma_invsqrt_d(rsq21);
 239             rinv22           = avx128fma_invsqrt_d(rsq22);
 240             rinv23           = avx128fma_invsqrt_d(rsq23);
 241             rinv31           = avx128fma_invsqrt_d(rsq31);
 242             rinv32           = avx128fma_invsqrt_d(rsq32);
 243             rinv33           = avx128fma_invsqrt_d(rsq33);
 244
 245             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 246             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 247             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 248             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 249             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 250             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 251             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 252             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 253             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 254
 255             fjx1             = _mm_setzero_pd();
 256             fjy1             = _mm_setzero_pd();
 257             fjz1             = _mm_setzero_pd();
 258             fjx2             = _mm_setzero_pd();
 259             fjy2             = _mm_setzero_pd();
 260             fjz2             = _mm_setzero_pd();
 261             fjx3             = _mm_setzero_pd();
 262             fjy3             = _mm_setzero_pd();
 263             fjz3             = _mm_setzero_pd();
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             /* REACTION-FIELD ELECTROSTATICS */
 270             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 271             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velecsum         = _mm_add_pd(velecsum,velec);
 275
 276             fscal            = felec;
 277
 278             /* Update vectorial force */
 279             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 280             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 281             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 282
 283             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 284             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 285             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 293             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velecsum         = _mm_add_pd(velecsum,velec);
 297
 298             fscal            = felec;
 299
 300             /* Update vectorial force */
 301             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 302             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 303             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 304
 305             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 306             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 307             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             /* REACTION-FIELD ELECTROSTATICS */
 314             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 315             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _mm_add_pd(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Update vectorial force */
 323             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 324             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 325             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 326
 327             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 328             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 329             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             /* REACTION-FIELD ELECTROSTATICS */
 336             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 337             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 338
 339             /* Update potential sum for this i atom from the interaction with this j atom. */
 340             velecsum         = _mm_add_pd(velecsum,velec);
 341
 342             fscal            = felec;
 343
 344             /* Update vectorial force */
 345             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 346             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 347             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 348
 349             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 350             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 351             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 359             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velecsum         = _mm_add_pd(velecsum,velec);
 363
 364             fscal            = felec;
 365
 366             /* Update vectorial force */
 367             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 368             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 369             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 370
 371             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 372             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 373             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 381             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velecsum         = _mm_add_pd(velecsum,velec);
 385
 386             fscal            = felec;
 387
 388             /* Update vectorial force */
 389             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 390             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 391             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 392
 393             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 394             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 395             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             /* REACTION-FIELD ELECTROSTATICS */
 402             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 403             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 404
 405             /* Update potential sum for this i atom from the interaction with this j atom. */
 406             velecsum         = _mm_add_pd(velecsum,velec);
 407
 408             fscal            = felec;
 409
 410             /* Update vectorial force */
 411             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 412             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 413             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 414
 415             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 416             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 417             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* REACTION-FIELD ELECTROSTATICS */
 424             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 425             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velecsum         = _mm_add_pd(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             /* Update vectorial force */
 433             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 434             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 435             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 436
 437             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 438             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 439             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             /* REACTION-FIELD ELECTROSTATICS */
 446             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 447             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 448
 449             /* Update potential sum for this i atom from the interaction with this j atom. */
 450             velecsum         = _mm_add_pd(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             /* Update vectorial force */
 455             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 456             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 457             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 458
 459             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 460             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 461             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 462
 463             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);
 464
 465             /* Inner loop uses 315 flops */
 466         }
 467
 468         if(jidx<j_index_end)
 469         {
 470
 471             jnrA             = jjnr[jidx];
 472             j_coord_offsetA  = DIM*jnrA;
 473
 474             /* load j atom coordinates */
 475             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 476                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 477
 478             /* Calculate displacement vector */
 479             dx11             = _mm_sub_pd(ix1,jx1);
 480             dy11             = _mm_sub_pd(iy1,jy1);
 481             dz11             = _mm_sub_pd(iz1,jz1);
 482             dx12             = _mm_sub_pd(ix1,jx2);
 483             dy12             = _mm_sub_pd(iy1,jy2);
 484             dz12             = _mm_sub_pd(iz1,jz2);
 485             dx13             = _mm_sub_pd(ix1,jx3);
 486             dy13             = _mm_sub_pd(iy1,jy3);
 487             dz13             = _mm_sub_pd(iz1,jz3);
 488             dx21             = _mm_sub_pd(ix2,jx1);
 489             dy21             = _mm_sub_pd(iy2,jy1);
 490             dz21             = _mm_sub_pd(iz2,jz1);
 491             dx22             = _mm_sub_pd(ix2,jx2);
 492             dy22             = _mm_sub_pd(iy2,jy2);
 493             dz22             = _mm_sub_pd(iz2,jz2);
 494             dx23             = _mm_sub_pd(ix2,jx3);
 495             dy23             = _mm_sub_pd(iy2,jy3);
 496             dz23             = _mm_sub_pd(iz2,jz3);
 497             dx31             = _mm_sub_pd(ix3,jx1);
 498             dy31             = _mm_sub_pd(iy3,jy1);
 499             dz31             = _mm_sub_pd(iz3,jz1);
 500             dx32             = _mm_sub_pd(ix3,jx2);
 501             dy32             = _mm_sub_pd(iy3,jy2);
 502             dz32             = _mm_sub_pd(iz3,jz2);
 503             dx33             = _mm_sub_pd(ix3,jx3);
 504             dy33             = _mm_sub_pd(iy3,jy3);
 505             dz33             = _mm_sub_pd(iz3,jz3);
 506
 507             /* Calculate squared distance and things based on it */
 508             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 509             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 510             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 511             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 512             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 513             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 514             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 515             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 516             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 517
 518             rinv11           = avx128fma_invsqrt_d(rsq11);
 519             rinv12           = avx128fma_invsqrt_d(rsq12);
 520             rinv13           = avx128fma_invsqrt_d(rsq13);
 521             rinv21           = avx128fma_invsqrt_d(rsq21);
 522             rinv22           = avx128fma_invsqrt_d(rsq22);
 523             rinv23           = avx128fma_invsqrt_d(rsq23);
 524             rinv31           = avx128fma_invsqrt_d(rsq31);
 525             rinv32           = avx128fma_invsqrt_d(rsq32);
 526             rinv33           = avx128fma_invsqrt_d(rsq33);
 527
 528             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 529             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 530             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 531             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 532             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 533             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 534             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 535             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 536             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 537
 538             fjx1             = _mm_setzero_pd();
 539             fjy1             = _mm_setzero_pd();
 540             fjz1             = _mm_setzero_pd();
 541             fjx2             = _mm_setzero_pd();
 542             fjy2             = _mm_setzero_pd();
 543             fjz2             = _mm_setzero_pd();
 544             fjx3             = _mm_setzero_pd();
 545             fjy3             = _mm_setzero_pd();
 546             fjz3             = _mm_setzero_pd();
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             /* REACTION-FIELD ELECTROSTATICS */
 553             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 554             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 555
 556             /* Update potential sum for this i atom from the interaction with this j atom. */
 557             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 558             velecsum         = _mm_add_pd(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 563
 564             /* Update vectorial force */
 565             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 566             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 567             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 568
 569             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 570             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 571             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 579             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 580
 581             /* Update potential sum for this i atom from the interaction with this j atom. */
 582             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 583             velecsum         = _mm_add_pd(velecsum,velec);
 584
 585             fscal            = felec;
 586
 587             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 588
 589             /* Update vectorial force */
 590             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 591             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 592             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 593
 594             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 595             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 596             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             /* REACTION-FIELD ELECTROSTATICS */
 603             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 604             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 608             velecsum         = _mm_add_pd(velecsum,velec);
 609
 610             fscal            = felec;
 611
 612             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 613
 614             /* Update vectorial force */
 615             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 616             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 617             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 618
 619             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 620             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 621             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 622
 623             /**************************
 624              * CALCULATE INTERACTIONS *
 625              **************************/
 626
 627             /* REACTION-FIELD ELECTROSTATICS */
 628             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 629             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 630
 631             /* Update potential sum for this i atom from the interaction with this j atom. */
 632             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 633             velecsum         = _mm_add_pd(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 638
 639             /* Update vectorial force */
 640             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 641             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 642             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 643
 644             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 645             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 646             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             /* REACTION-FIELD ELECTROSTATICS */
 653             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 654             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 655
 656             /* Update potential sum for this i atom from the interaction with this j atom. */
 657             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 658             velecsum         = _mm_add_pd(velecsum,velec);
 659
 660             fscal            = felec;
 661
 662             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 663
 664             /* Update vectorial force */
 665             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 666             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 667             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 668
 669             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 670             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 671             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 672
 673             /**************************
 674              * CALCULATE INTERACTIONS *
 675              **************************/
 676
 677             /* REACTION-FIELD ELECTROSTATICS */
 678             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 679             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 680
 681             /* Update potential sum for this i atom from the interaction with this j atom. */
 682             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 683             velecsum         = _mm_add_pd(velecsum,velec);
 684
 685             fscal            = felec;
 686
 687             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 688
 689             /* Update vectorial force */
 690             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 691             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 692             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 693
 694             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 695             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 696             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             /* REACTION-FIELD ELECTROSTATICS */
 703             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 704             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 705
 706             /* Update potential sum for this i atom from the interaction with this j atom. */
 707             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 708             velecsum         = _mm_add_pd(velecsum,velec);
 709
 710             fscal            = felec;
 711
 712             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 713
 714             /* Update vectorial force */
 715             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 716             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 717             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 718
 719             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 720             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 721             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             /* REACTION-FIELD ELECTROSTATICS */
 728             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 729             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 730
 731             /* Update potential sum for this i atom from the interaction with this j atom. */
 732             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 733             velecsum         = _mm_add_pd(velecsum,velec);
 734
 735             fscal            = felec;
 736
 737             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 738
 739             /* Update vectorial force */
 740             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 741             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 742             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 743
 744             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 745             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 746             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             /* REACTION-FIELD ELECTROSTATICS */
 753             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 754             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 755
 756             /* Update potential sum for this i atom from the interaction with this j atom. */
 757             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 758             velecsum         = _mm_add_pd(velecsum,velec);
 759
 760             fscal            = felec;
 761
 762             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 763
 764             /* Update vectorial force */
 765             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 766             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 767             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 768
 769             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 770             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 771             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 772
 773             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 774
 775             /* Inner loop uses 315 flops */
 776         }
 777
 778         /* End of innermost loop */
 779
 780         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 781                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 782
 783         ggid                        = gid[iidx];
 784         /* Update potential energies */
 785         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 786
 787         /* Increment number of inner iterations */
 788         inneriter                  += j_index_end - j_index_start;
 789
 790         /* Outer loop uses 19 flops */
 791     }
 792
 793     /* Increment number of outer iterations */
 794     outeriter        += nri;
 795
 796     /* Update outer/inner flops */
 797
 798     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*315);
 799 }
 800 /*
 801  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 802  * Electrostatics interaction: ReactionField
 803  * VdW interaction:            None
 804  * Geometry:                   Water4-Water4
 805  * Calculate force/pot:        Force
 806  */
 807 void
 808 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 809                     (t_nblist                    * gmx_restrict       nlist,
 810                      rvec                        * gmx_restrict          xx,
 811                      rvec                        * gmx_restrict          ff,
 812                      struct t_forcerec           * gmx_restrict          fr,
 813                      t_mdatoms                   * gmx_restrict     mdatoms,
 814                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 815                      t_nrnb                      * gmx_restrict        nrnb)
 816 {
 817     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 818      * just 0 for non-waters.
 819      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 820      * jnr indices corresponding to data put in the four positions in the SIMD register.
 821      */
 822     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 823     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 824     int              jnrA,jnrB;
 825     int              j_coord_offsetA,j_coord_offsetB;
 826     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 827     real             rcutoff_scalar;
 828     real             *shiftvec,*fshift,*x,*f;
 829     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 830     int              vdwioffset1;
 831     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 832     int              vdwioffset2;
 833     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 834     int              vdwioffset3;
 835     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 836     int              vdwjidx1A,vdwjidx1B;
 837     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 838     int              vdwjidx2A,vdwjidx2B;
 839     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 840     int              vdwjidx3A,vdwjidx3B;
 841     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 842     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 843     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 844     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 845     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 846     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 847     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 848     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 849     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 850     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 851     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 852     real             *charge;
 853     __m128d          dummy_mask,cutoff_mask;
 854     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 855     __m128d          one     = _mm_set1_pd(1.0);
 856     __m128d          two     = _mm_set1_pd(2.0);
 857     x                = xx[0];
 858     f                = ff[0];
 859
 860     nri              = nlist->nri;
 861     iinr             = nlist->iinr;
 862     jindex           = nlist->jindex;
 863     jjnr             = nlist->jjnr;
 864     shiftidx         = nlist->shift;
 865     gid              = nlist->gid;
 866     shiftvec         = fr->shift_vec[0];
 867     fshift           = fr->fshift[0];
 868     facel            = _mm_set1_pd(fr->ic->epsfac);
 869     charge           = mdatoms->chargeA;
 870     krf              = _mm_set1_pd(fr->ic->k_rf);
 871     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 872     crf              = _mm_set1_pd(fr->ic->c_rf);
 873
 874     /* Setup water-specific parameters */
 875     inr              = nlist->iinr[0];
 876     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 877     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 878     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 879
 880     jq1              = _mm_set1_pd(charge[inr+1]);
 881     jq2              = _mm_set1_pd(charge[inr+2]);
 882     jq3              = _mm_set1_pd(charge[inr+3]);
 883     qq11             = _mm_mul_pd(iq1,jq1);
 884     qq12             = _mm_mul_pd(iq1,jq2);
 885     qq13             = _mm_mul_pd(iq1,jq3);
 886     qq21             = _mm_mul_pd(iq2,jq1);
 887     qq22             = _mm_mul_pd(iq2,jq2);
 888     qq23             = _mm_mul_pd(iq2,jq3);
 889     qq31             = _mm_mul_pd(iq3,jq1);
 890     qq32             = _mm_mul_pd(iq3,jq2);
 891     qq33             = _mm_mul_pd(iq3,jq3);
 892
 893     /* Avoid stupid compiler warnings */
 894     jnrA = jnrB = 0;
 895     j_coord_offsetA = 0;
 896     j_coord_offsetB = 0;
 897
 898     outeriter        = 0;
 899     inneriter        = 0;
 900
 901     /* Start outer loop over neighborlists */
 902     for(iidx=0; iidx<nri; iidx++)
 903     {
 904         /* Load shift vector for this list */
 905         i_shift_offset   = DIM*shiftidx[iidx];
 906
 907         /* Load limits for loop over neighbors */
 908         j_index_start    = jindex[iidx];
 909         j_index_end      = jindex[iidx+1];
 910
 911         /* Get outer coordinate index */
 912         inr              = iinr[iidx];
 913         i_coord_offset   = DIM*inr;
 914
 915         /* Load i particle coords and add shift vector */
 916         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 917                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 918
 919         fix1             = _mm_setzero_pd();
 920         fiy1             = _mm_setzero_pd();
 921         fiz1             = _mm_setzero_pd();
 922         fix2             = _mm_setzero_pd();
 923         fiy2             = _mm_setzero_pd();
 924         fiz2             = _mm_setzero_pd();
 925         fix3             = _mm_setzero_pd();
 926         fiy3             = _mm_setzero_pd();
 927         fiz3             = _mm_setzero_pd();
 928
 929         /* Start inner kernel loop */
 930         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 931         {
 932
 933             /* Get j neighbor index, and coordinate index */
 934             jnrA             = jjnr[jidx];
 935             jnrB             = jjnr[jidx+1];
 936             j_coord_offsetA  = DIM*jnrA;
 937             j_coord_offsetB  = DIM*jnrB;
 938
 939             /* load j atom coordinates */
 940             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 941                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 942
 943             /* Calculate displacement vector */
 944             dx11             = _mm_sub_pd(ix1,jx1);
 945             dy11             = _mm_sub_pd(iy1,jy1);
 946             dz11             = _mm_sub_pd(iz1,jz1);
 947             dx12             = _mm_sub_pd(ix1,jx2);
 948             dy12             = _mm_sub_pd(iy1,jy2);
 949             dz12             = _mm_sub_pd(iz1,jz2);
 950             dx13             = _mm_sub_pd(ix1,jx3);
 951             dy13             = _mm_sub_pd(iy1,jy3);
 952             dz13             = _mm_sub_pd(iz1,jz3);
 953             dx21             = _mm_sub_pd(ix2,jx1);
 954             dy21             = _mm_sub_pd(iy2,jy1);
 955             dz21             = _mm_sub_pd(iz2,jz1);
 956             dx22             = _mm_sub_pd(ix2,jx2);
 957             dy22             = _mm_sub_pd(iy2,jy2);
 958             dz22             = _mm_sub_pd(iz2,jz2);
 959             dx23             = _mm_sub_pd(ix2,jx3);
 960             dy23             = _mm_sub_pd(iy2,jy3);
 961             dz23             = _mm_sub_pd(iz2,jz3);
 962             dx31             = _mm_sub_pd(ix3,jx1);
 963             dy31             = _mm_sub_pd(iy3,jy1);
 964             dz31             = _mm_sub_pd(iz3,jz1);
 965             dx32             = _mm_sub_pd(ix3,jx2);
 966             dy32             = _mm_sub_pd(iy3,jy2);
 967             dz32             = _mm_sub_pd(iz3,jz2);
 968             dx33             = _mm_sub_pd(ix3,jx3);
 969             dy33             = _mm_sub_pd(iy3,jy3);
 970             dz33             = _mm_sub_pd(iz3,jz3);
 971
 972             /* Calculate squared distance and things based on it */
 973             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 974             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 975             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 976             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 977             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 978             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 979             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 980             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 981             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 982
 983             rinv11           = avx128fma_invsqrt_d(rsq11);
 984             rinv12           = avx128fma_invsqrt_d(rsq12);
 985             rinv13           = avx128fma_invsqrt_d(rsq13);
 986             rinv21           = avx128fma_invsqrt_d(rsq21);
 987             rinv22           = avx128fma_invsqrt_d(rsq22);
 988             rinv23           = avx128fma_invsqrt_d(rsq23);
 989             rinv31           = avx128fma_invsqrt_d(rsq31);
 990             rinv32           = avx128fma_invsqrt_d(rsq32);
 991             rinv33           = avx128fma_invsqrt_d(rsq33);
 992
 993             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 994             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 995             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 996             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 997             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 998             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 999             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1000             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1001             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1002
1003             fjx1             = _mm_setzero_pd();
1004             fjy1             = _mm_setzero_pd();
1005             fjz1             = _mm_setzero_pd();
1006             fjx2             = _mm_setzero_pd();
1007             fjy2             = _mm_setzero_pd();
1008             fjz2             = _mm_setzero_pd();
1009             fjx3             = _mm_setzero_pd();
1010             fjy3             = _mm_setzero_pd();
1011             fjz3             = _mm_setzero_pd();
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             /* REACTION-FIELD ELECTROSTATICS */
1018             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1019
1020             fscal            = felec;
1021
1022             /* Update vectorial force */
1023             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1024             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1025             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1026
1027             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1028             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1029             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             /* REACTION-FIELD ELECTROSTATICS */
1036             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1037
1038             fscal            = felec;
1039
1040             /* Update vectorial force */
1041             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1042             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1043             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1044
1045             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1046             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1047             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             /* REACTION-FIELD ELECTROSTATICS */
1054             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1055
1056             fscal            = felec;
1057
1058             /* Update vectorial force */
1059             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1060             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1061             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1062
1063             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1064             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1065             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             /* REACTION-FIELD ELECTROSTATICS */
1072             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1073
1074             fscal            = felec;
1075
1076             /* Update vectorial force */
1077             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1078             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1079             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1080
1081             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1082             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1083             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1084
1085             /**************************
1086              * CALCULATE INTERACTIONS *
1087              **************************/
1088
1089             /* REACTION-FIELD ELECTROSTATICS */
1090             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1091
1092             fscal            = felec;
1093
1094             /* Update vectorial force */
1095             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1096             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1097             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1098
1099             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1100             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1101             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1102
1103             /**************************
1104              * CALCULATE INTERACTIONS *
1105              **************************/
1106
1107             /* REACTION-FIELD ELECTROSTATICS */
1108             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1109
1110             fscal            = felec;
1111
1112             /* Update vectorial force */
1113             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1114             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1115             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1116
1117             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1118             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1119             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             /* REACTION-FIELD ELECTROSTATICS */
1126             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1127
1128             fscal            = felec;
1129
1130             /* Update vectorial force */
1131             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1132             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1133             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1134
1135             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1136             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1137             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             /* REACTION-FIELD ELECTROSTATICS */
1144             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1145
1146             fscal            = felec;
1147
1148             /* Update vectorial force */
1149             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1150             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1151             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1152
1153             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1154             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1155             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             /* REACTION-FIELD ELECTROSTATICS */
1162             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1163
1164             fscal            = felec;
1165
1166             /* Update vectorial force */
1167             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1168             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1169             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1170
1171             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1172             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1173             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1174
1175             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);
1176
1177             /* Inner loop uses 270 flops */
1178         }
1179
1180         if(jidx<j_index_end)
1181         {
1182
1183             jnrA             = jjnr[jidx];
1184             j_coord_offsetA  = DIM*jnrA;
1185
1186             /* load j atom coordinates */
1187             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1188                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1189
1190             /* Calculate displacement vector */
1191             dx11             = _mm_sub_pd(ix1,jx1);
1192             dy11             = _mm_sub_pd(iy1,jy1);
1193             dz11             = _mm_sub_pd(iz1,jz1);
1194             dx12             = _mm_sub_pd(ix1,jx2);
1195             dy12             = _mm_sub_pd(iy1,jy2);
1196             dz12             = _mm_sub_pd(iz1,jz2);
1197             dx13             = _mm_sub_pd(ix1,jx3);
1198             dy13             = _mm_sub_pd(iy1,jy3);
1199             dz13             = _mm_sub_pd(iz1,jz3);
1200             dx21             = _mm_sub_pd(ix2,jx1);
1201             dy21             = _mm_sub_pd(iy2,jy1);
1202             dz21             = _mm_sub_pd(iz2,jz1);
1203             dx22             = _mm_sub_pd(ix2,jx2);
1204             dy22             = _mm_sub_pd(iy2,jy2);
1205             dz22             = _mm_sub_pd(iz2,jz2);
1206             dx23             = _mm_sub_pd(ix2,jx3);
1207             dy23             = _mm_sub_pd(iy2,jy3);
1208             dz23             = _mm_sub_pd(iz2,jz3);
1209             dx31             = _mm_sub_pd(ix3,jx1);
1210             dy31             = _mm_sub_pd(iy3,jy1);
1211             dz31             = _mm_sub_pd(iz3,jz1);
1212             dx32             = _mm_sub_pd(ix3,jx2);
1213             dy32             = _mm_sub_pd(iy3,jy2);
1214             dz32             = _mm_sub_pd(iz3,jz2);
1215             dx33             = _mm_sub_pd(ix3,jx3);
1216             dy33             = _mm_sub_pd(iy3,jy3);
1217             dz33             = _mm_sub_pd(iz3,jz3);
1218
1219             /* Calculate squared distance and things based on it */
1220             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1221             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1222             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1223             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1224             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1225             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1226             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1227             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1228             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1229
1230             rinv11           = avx128fma_invsqrt_d(rsq11);
1231             rinv12           = avx128fma_invsqrt_d(rsq12);
1232             rinv13           = avx128fma_invsqrt_d(rsq13);
1233             rinv21           = avx128fma_invsqrt_d(rsq21);
1234             rinv22           = avx128fma_invsqrt_d(rsq22);
1235             rinv23           = avx128fma_invsqrt_d(rsq23);
1236             rinv31           = avx128fma_invsqrt_d(rsq31);
1237             rinv32           = avx128fma_invsqrt_d(rsq32);
1238             rinv33           = avx128fma_invsqrt_d(rsq33);
1239
1240             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1241             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1242             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1243             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1244             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1245             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1246             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1247             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1248             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1249
1250             fjx1             = _mm_setzero_pd();
1251             fjy1             = _mm_setzero_pd();
1252             fjz1             = _mm_setzero_pd();
1253             fjx2             = _mm_setzero_pd();
1254             fjy2             = _mm_setzero_pd();
1255             fjz2             = _mm_setzero_pd();
1256             fjx3             = _mm_setzero_pd();
1257             fjy3             = _mm_setzero_pd();
1258             fjz3             = _mm_setzero_pd();
1259
1260             /**************************
1261              * CALCULATE INTERACTIONS *
1262              **************************/
1263
1264             /* REACTION-FIELD ELECTROSTATICS */
1265             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1266
1267             fscal            = felec;
1268
1269             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1270
1271             /* Update vectorial force */
1272             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1273             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1274             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1275
1276             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1277             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1278             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1279
1280             /**************************
1281              * CALCULATE INTERACTIONS *
1282              **************************/
1283
1284             /* REACTION-FIELD ELECTROSTATICS */
1285             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1286
1287             fscal            = felec;
1288
1289             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1290
1291             /* Update vectorial force */
1292             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1293             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1294             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1295
1296             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1297             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1298             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1299
1300             /**************************
1301              * CALCULATE INTERACTIONS *
1302              **************************/
1303
1304             /* REACTION-FIELD ELECTROSTATICS */
1305             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1306
1307             fscal            = felec;
1308
1309             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1310
1311             /* Update vectorial force */
1312             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1313             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1314             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1315
1316             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1317             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1318             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1319
1320             /**************************
1321              * CALCULATE INTERACTIONS *
1322              **************************/
1323
1324             /* REACTION-FIELD ELECTROSTATICS */
1325             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1326
1327             fscal            = felec;
1328
1329             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1330
1331             /* Update vectorial force */
1332             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1333             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1334             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1335
1336             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1337             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1338             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             /* REACTION-FIELD ELECTROSTATICS */
1345             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1346
1347             fscal            = felec;
1348
1349             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1350
1351             /* Update vectorial force */
1352             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1353             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1354             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1355
1356             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1357             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1358             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1359
1360             /**************************
1361              * CALCULATE INTERACTIONS *
1362              **************************/
1363
1364             /* REACTION-FIELD ELECTROSTATICS */
1365             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1366
1367             fscal            = felec;
1368
1369             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1370
1371             /* Update vectorial force */
1372             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1373             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1374             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1375
1376             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1377             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1378             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1379
1380             /**************************
1381              * CALCULATE INTERACTIONS *
1382              **************************/
1383
1384             /* REACTION-FIELD ELECTROSTATICS */
1385             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1386
1387             fscal            = felec;
1388
1389             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1390
1391             /* Update vectorial force */
1392             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1393             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1394             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1395
1396             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1397             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1398             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1399
1400             /**************************
1401              * CALCULATE INTERACTIONS *
1402              **************************/
1403
1404             /* REACTION-FIELD ELECTROSTATICS */
1405             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1406
1407             fscal            = felec;
1408
1409             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1410
1411             /* Update vectorial force */
1412             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1413             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1414             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1415
1416             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1417             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1418             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1419
1420             /**************************
1421              * CALCULATE INTERACTIONS *
1422              **************************/
1423
1424             /* REACTION-FIELD ELECTROSTATICS */
1425             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1426
1427             fscal            = felec;
1428
1429             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1430
1431             /* Update vectorial force */
1432             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1433             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1434             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1435
1436             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1437             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1438             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1439
1440             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1441
1442             /* Inner loop uses 270 flops */
1443         }
1444
1445         /* End of innermost loop */
1446
1447         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1448                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1449
1450         /* Increment number of inner iterations */
1451         inneriter                  += j_index_end - j_index_start;
1452
1453         /* Outer loop uses 18 flops */
1454     }
1455
1456     /* Increment number of outer iterations */
1457     outeriter        += nri;
1458
1459     /* Update outer/inner flops */
1460
1461     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
1462 }