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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  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset1;
  81     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  82     int              vdwioffset2;
  83     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  84     int              vdwioffset3;
  85     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  86     int              vdwjidx1A,vdwjidx1B;
  87     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  88     int              vdwjidx2A,vdwjidx2B;
  89     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  90     int              vdwjidx3A,vdwjidx3B;
  91     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  92     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  93     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  94     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  95     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  96     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  97     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  98     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  99     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 100     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     krf              = _mm_set1_pd(fr->ic->k_rf);
 121     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 122     crf              = _mm_set1_pd(fr->ic->c_rf);
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 127     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 128     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 129
 130     jq1              = _mm_set1_pd(charge[inr+1]);
 131     jq2              = _mm_set1_pd(charge[inr+2]);
 132     jq3              = _mm_set1_pd(charge[inr+3]);
 133     qq11             = _mm_mul_pd(iq1,jq1);
 134     qq12             = _mm_mul_pd(iq1,jq2);
 135     qq13             = _mm_mul_pd(iq1,jq3);
 136     qq21             = _mm_mul_pd(iq2,jq1);
 137     qq22             = _mm_mul_pd(iq2,jq2);
 138     qq23             = _mm_mul_pd(iq2,jq3);
 139     qq31             = _mm_mul_pd(iq3,jq1);
 140     qq32             = _mm_mul_pd(iq3,jq2);
 141     qq33             = _mm_mul_pd(iq3,jq3);
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 167                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix1             = _mm_setzero_pd();
 170         fiy1             = _mm_setzero_pd();
 171         fiz1             = _mm_setzero_pd();
 172         fix2             = _mm_setzero_pd();
 173         fiy2             = _mm_setzero_pd();
 174         fiz2             = _mm_setzero_pd();
 175         fix3             = _mm_setzero_pd();
 176         fiy3             = _mm_setzero_pd();
 177         fiz3             = _mm_setzero_pd();
 178
 179         /* Reset potential sums */
 180         velecsum         = _mm_setzero_pd();
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 184         {
 185
 186             /* Get j neighbor index, and coordinate index */
 187             jnrA             = jjnr[jidx];
 188             jnrB             = jjnr[jidx+1];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191
 192             /* load j atom coordinates */
 193             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 194                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 195
 196             /* Calculate displacement vector */
 197             dx11             = _mm_sub_pd(ix1,jx1);
 198             dy11             = _mm_sub_pd(iy1,jy1);
 199             dz11             = _mm_sub_pd(iz1,jz1);
 200             dx12             = _mm_sub_pd(ix1,jx2);
 201             dy12             = _mm_sub_pd(iy1,jy2);
 202             dz12             = _mm_sub_pd(iz1,jz2);
 203             dx13             = _mm_sub_pd(ix1,jx3);
 204             dy13             = _mm_sub_pd(iy1,jy3);
 205             dz13             = _mm_sub_pd(iz1,jz3);
 206             dx21             = _mm_sub_pd(ix2,jx1);
 207             dy21             = _mm_sub_pd(iy2,jy1);
 208             dz21             = _mm_sub_pd(iz2,jz1);
 209             dx22             = _mm_sub_pd(ix2,jx2);
 210             dy22             = _mm_sub_pd(iy2,jy2);
 211             dz22             = _mm_sub_pd(iz2,jz2);
 212             dx23             = _mm_sub_pd(ix2,jx3);
 213             dy23             = _mm_sub_pd(iy2,jy3);
 214             dz23             = _mm_sub_pd(iz2,jz3);
 215             dx31             = _mm_sub_pd(ix3,jx1);
 216             dy31             = _mm_sub_pd(iy3,jy1);
 217             dz31             = _mm_sub_pd(iz3,jz1);
 218             dx32             = _mm_sub_pd(ix3,jx2);
 219             dy32             = _mm_sub_pd(iy3,jy2);
 220             dz32             = _mm_sub_pd(iz3,jz2);
 221             dx33             = _mm_sub_pd(ix3,jx3);
 222             dy33             = _mm_sub_pd(iy3,jy3);
 223             dz33             = _mm_sub_pd(iz3,jz3);
 224
 225             /* Calculate squared distance and things based on it */
 226             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 227             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 228             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 229             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 230             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 231             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 232             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 233             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 234             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 235
 236             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 237             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 238             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 239             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 240             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 241             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 242             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 243             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 244             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 245
 246             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 247             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 248             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 249             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 250             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 251             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 252             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 253             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 254             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 255
 256             fjx1             = _mm_setzero_pd();
 257             fjy1             = _mm_setzero_pd();
 258             fjz1             = _mm_setzero_pd();
 259             fjx2             = _mm_setzero_pd();
 260             fjy2             = _mm_setzero_pd();
 261             fjz2             = _mm_setzero_pd();
 262             fjx3             = _mm_setzero_pd();
 263             fjy3             = _mm_setzero_pd();
 264             fjz3             = _mm_setzero_pd();
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             /* REACTION-FIELD ELECTROSTATICS */
 271             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 272             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 273
 274             /* Update potential sum for this i atom from the interaction with this j atom. */
 275             velecsum         = _mm_add_pd(velecsum,velec);
 276
 277             fscal            = felec;
 278
 279             /* Update vectorial force */
 280             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 281             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 282             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 283
 284             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 285             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 286             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             /* REACTION-FIELD ELECTROSTATICS */
 293             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 294             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velecsum         = _mm_add_pd(velecsum,velec);
 298
 299             fscal            = felec;
 300
 301             /* Update vectorial force */
 302             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 303             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 304             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 305
 306             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 307             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 308             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 316             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 317
 318             /* Update potential sum for this i atom from the interaction with this j atom. */
 319             velecsum         = _mm_add_pd(velecsum,velec);
 320
 321             fscal            = felec;
 322
 323             /* Update vectorial force */
 324             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 325             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 326             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 327
 328             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 329             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 330             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 338             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velecsum         = _mm_add_pd(velecsum,velec);
 342
 343             fscal            = felec;
 344
 345             /* Update vectorial force */
 346             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 347             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 348             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 349
 350             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 351             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 352             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 360             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velecsum         = _mm_add_pd(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             /* Update vectorial force */
 368             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 369             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 370             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 371
 372             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 373             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 374             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             /* REACTION-FIELD ELECTROSTATICS */
 381             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 382             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             /* Update vectorial force */
 390             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 391             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 392             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 393
 394             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 395             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 396             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 404             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velecsum         = _mm_add_pd(velecsum,velec);
 408
 409             fscal            = felec;
 410
 411             /* Update vectorial force */
 412             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 413             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 414             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 415
 416             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 417             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 418             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 426             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm_add_pd(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             /* Update vectorial force */
 434             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 435             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 436             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 437
 438             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 439             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 440             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 448             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velecsum         = _mm_add_pd(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             /* Update vectorial force */
 456             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 457             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 458             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 459
 460             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 461             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 462             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 463
 464             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);
 465
 466             /* Inner loop uses 315 flops */
 467         }
 468
 469         if(jidx<j_index_end)
 470         {
 471
 472             jnrA             = jjnr[jidx];
 473             j_coord_offsetA  = DIM*jnrA;
 474
 475             /* load j atom coordinates */
 476             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 477                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 478
 479             /* Calculate displacement vector */
 480             dx11             = _mm_sub_pd(ix1,jx1);
 481             dy11             = _mm_sub_pd(iy1,jy1);
 482             dz11             = _mm_sub_pd(iz1,jz1);
 483             dx12             = _mm_sub_pd(ix1,jx2);
 484             dy12             = _mm_sub_pd(iy1,jy2);
 485             dz12             = _mm_sub_pd(iz1,jz2);
 486             dx13             = _mm_sub_pd(ix1,jx3);
 487             dy13             = _mm_sub_pd(iy1,jy3);
 488             dz13             = _mm_sub_pd(iz1,jz3);
 489             dx21             = _mm_sub_pd(ix2,jx1);
 490             dy21             = _mm_sub_pd(iy2,jy1);
 491             dz21             = _mm_sub_pd(iz2,jz1);
 492             dx22             = _mm_sub_pd(ix2,jx2);
 493             dy22             = _mm_sub_pd(iy2,jy2);
 494             dz22             = _mm_sub_pd(iz2,jz2);
 495             dx23             = _mm_sub_pd(ix2,jx3);
 496             dy23             = _mm_sub_pd(iy2,jy3);
 497             dz23             = _mm_sub_pd(iz2,jz3);
 498             dx31             = _mm_sub_pd(ix3,jx1);
 499             dy31             = _mm_sub_pd(iy3,jy1);
 500             dz31             = _mm_sub_pd(iz3,jz1);
 501             dx32             = _mm_sub_pd(ix3,jx2);
 502             dy32             = _mm_sub_pd(iy3,jy2);
 503             dz32             = _mm_sub_pd(iz3,jz2);
 504             dx33             = _mm_sub_pd(ix3,jx3);
 505             dy33             = _mm_sub_pd(iy3,jy3);
 506             dz33             = _mm_sub_pd(iz3,jz3);
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 510             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 511             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 512             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 513             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 514             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 515             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 516             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 517             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 518
 519             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 520             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 521             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 522             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 523             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 524             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 525             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 526             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 527             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 528
 529             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 530             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 531             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 532             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 533             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 534             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 535             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 536             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 537             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 538
 539             fjx1             = _mm_setzero_pd();
 540             fjy1             = _mm_setzero_pd();
 541             fjz1             = _mm_setzero_pd();
 542             fjx2             = _mm_setzero_pd();
 543             fjy2             = _mm_setzero_pd();
 544             fjz2             = _mm_setzero_pd();
 545             fjx3             = _mm_setzero_pd();
 546             fjy3             = _mm_setzero_pd();
 547             fjz3             = _mm_setzero_pd();
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             /* REACTION-FIELD ELECTROSTATICS */
 554             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 555             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 559             velecsum         = _mm_add_pd(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 564
 565             /* Update vectorial force */
 566             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 567             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 568             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 569
 570             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 571             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 572             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 573
 574             /**************************
 575              * CALCULATE INTERACTIONS *
 576              **************************/
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 580             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 581
 582             /* Update potential sum for this i atom from the interaction with this j atom. */
 583             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 584             velecsum         = _mm_add_pd(velecsum,velec);
 585
 586             fscal            = felec;
 587
 588             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 589
 590             /* Update vectorial force */
 591             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 592             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 593             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 594
 595             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 596             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 597             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 605             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 606
 607             /* Update potential sum for this i atom from the interaction with this j atom. */
 608             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 609             velecsum         = _mm_add_pd(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 614
 615             /* Update vectorial force */
 616             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 617             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 618             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 619
 620             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 621             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 622             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             /* REACTION-FIELD ELECTROSTATICS */
 629             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 630             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 631
 632             /* Update potential sum for this i atom from the interaction with this j atom. */
 633             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 634             velecsum         = _mm_add_pd(velecsum,velec);
 635
 636             fscal            = felec;
 637
 638             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 639
 640             /* Update vectorial force */
 641             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 642             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 643             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 644
 645             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 646             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 647             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             /* REACTION-FIELD ELECTROSTATICS */
 654             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 655             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 656
 657             /* Update potential sum for this i atom from the interaction with this j atom. */
 658             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 659             velecsum         = _mm_add_pd(velecsum,velec);
 660
 661             fscal            = felec;
 662
 663             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 664
 665             /* Update vectorial force */
 666             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 667             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 668             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 669
 670             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 671             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 672             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             /* REACTION-FIELD ELECTROSTATICS */
 679             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 680             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 681
 682             /* Update potential sum for this i atom from the interaction with this j atom. */
 683             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 684             velecsum         = _mm_add_pd(velecsum,velec);
 685
 686             fscal            = felec;
 687
 688             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 689
 690             /* Update vectorial force */
 691             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 692             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 693             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 694
 695             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 696             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 697             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* REACTION-FIELD ELECTROSTATICS */
 704             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 705             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 709             velecsum         = _mm_add_pd(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 714
 715             /* Update vectorial force */
 716             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 717             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 718             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 719
 720             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 721             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 722             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* REACTION-FIELD ELECTROSTATICS */
 729             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 730             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 731
 732             /* Update potential sum for this i atom from the interaction with this j atom. */
 733             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 734             velecsum         = _mm_add_pd(velecsum,velec);
 735
 736             fscal            = felec;
 737
 738             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 739
 740             /* Update vectorial force */
 741             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 742             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 743             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 744
 745             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 746             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 747             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             /* REACTION-FIELD ELECTROSTATICS */
 754             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 755             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 756
 757             /* Update potential sum for this i atom from the interaction with this j atom. */
 758             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 759             velecsum         = _mm_add_pd(velecsum,velec);
 760
 761             fscal            = felec;
 762
 763             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 764
 765             /* Update vectorial force */
 766             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 767             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 768             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 769
 770             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 771             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 772             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 773
 774             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 775
 776             /* Inner loop uses 315 flops */
 777         }
 778
 779         /* End of innermost loop */
 780
 781         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 782                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 783
 784         ggid                        = gid[iidx];
 785         /* Update potential energies */
 786         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 787
 788         /* Increment number of inner iterations */
 789         inneriter                  += j_index_end - j_index_start;
 790
 791         /* Outer loop uses 19 flops */
 792     }
 793
 794     /* Increment number of outer iterations */
 795     outeriter        += nri;
 796
 797     /* Update outer/inner flops */
 798
 799     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*315);
 800 }
 801 /*
 802  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 803  * Electrostatics interaction: ReactionField
 804  * VdW interaction:            None
 805  * Geometry:                   Water4-Water4
 806  * Calculate force/pot:        Force
 807  */
 808 void
 809 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 810                     (t_nblist                    * gmx_restrict       nlist,
 811                      rvec                        * gmx_restrict          xx,
 812                      rvec                        * gmx_restrict          ff,
 813                      t_forcerec                  * gmx_restrict          fr,
 814                      t_mdatoms                   * gmx_restrict     mdatoms,
 815                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 816                      t_nrnb                      * gmx_restrict        nrnb)
 817 {
 818     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 819      * just 0 for non-waters.
 820      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 821      * jnr indices corresponding to data put in the four positions in the SIMD register.
 822      */
 823     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 824     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 825     int              jnrA,jnrB;
 826     int              j_coord_offsetA,j_coord_offsetB;
 827     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 828     real             rcutoff_scalar;
 829     real             *shiftvec,*fshift,*x,*f;
 830     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 831     int              vdwioffset1;
 832     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 833     int              vdwioffset2;
 834     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 835     int              vdwioffset3;
 836     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 837     int              vdwjidx1A,vdwjidx1B;
 838     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 839     int              vdwjidx2A,vdwjidx2B;
 840     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 841     int              vdwjidx3A,vdwjidx3B;
 842     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 843     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 844     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 845     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 846     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 847     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 848     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 849     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 850     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 851     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 852     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 853     real             *charge;
 854     __m128d          dummy_mask,cutoff_mask;
 855     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 856     __m128d          one     = _mm_set1_pd(1.0);
 857     __m128d          two     = _mm_set1_pd(2.0);
 858     x                = xx[0];
 859     f                = ff[0];
 860
 861     nri              = nlist->nri;
 862     iinr             = nlist->iinr;
 863     jindex           = nlist->jindex;
 864     jjnr             = nlist->jjnr;
 865     shiftidx         = nlist->shift;
 866     gid              = nlist->gid;
 867     shiftvec         = fr->shift_vec[0];
 868     fshift           = fr->fshift[0];
 869     facel            = _mm_set1_pd(fr->epsfac);
 870     charge           = mdatoms->chargeA;
 871     krf              = _mm_set1_pd(fr->ic->k_rf);
 872     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 873     crf              = _mm_set1_pd(fr->ic->c_rf);
 874
 875     /* Setup water-specific parameters */
 876     inr              = nlist->iinr[0];
 877     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 878     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 879     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 880
 881     jq1              = _mm_set1_pd(charge[inr+1]);
 882     jq2              = _mm_set1_pd(charge[inr+2]);
 883     jq3              = _mm_set1_pd(charge[inr+3]);
 884     qq11             = _mm_mul_pd(iq1,jq1);
 885     qq12             = _mm_mul_pd(iq1,jq2);
 886     qq13             = _mm_mul_pd(iq1,jq3);
 887     qq21             = _mm_mul_pd(iq2,jq1);
 888     qq22             = _mm_mul_pd(iq2,jq2);
 889     qq23             = _mm_mul_pd(iq2,jq3);
 890     qq31             = _mm_mul_pd(iq3,jq1);
 891     qq32             = _mm_mul_pd(iq3,jq2);
 892     qq33             = _mm_mul_pd(iq3,jq3);
 893
 894     /* Avoid stupid compiler warnings */
 895     jnrA = jnrB = 0;
 896     j_coord_offsetA = 0;
 897     j_coord_offsetB = 0;
 898
 899     outeriter        = 0;
 900     inneriter        = 0;
 901
 902     /* Start outer loop over neighborlists */
 903     for(iidx=0; iidx<nri; iidx++)
 904     {
 905         /* Load shift vector for this list */
 906         i_shift_offset   = DIM*shiftidx[iidx];
 907
 908         /* Load limits for loop over neighbors */
 909         j_index_start    = jindex[iidx];
 910         j_index_end      = jindex[iidx+1];
 911
 912         /* Get outer coordinate index */
 913         inr              = iinr[iidx];
 914         i_coord_offset   = DIM*inr;
 915
 916         /* Load i particle coords and add shift vector */
 917         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 918                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 919
 920         fix1             = _mm_setzero_pd();
 921         fiy1             = _mm_setzero_pd();
 922         fiz1             = _mm_setzero_pd();
 923         fix2             = _mm_setzero_pd();
 924         fiy2             = _mm_setzero_pd();
 925         fiz2             = _mm_setzero_pd();
 926         fix3             = _mm_setzero_pd();
 927         fiy3             = _mm_setzero_pd();
 928         fiz3             = _mm_setzero_pd();
 929
 930         /* Start inner kernel loop */
 931         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 932         {
 933
 934             /* Get j neighbor index, and coordinate index */
 935             jnrA             = jjnr[jidx];
 936             jnrB             = jjnr[jidx+1];
 937             j_coord_offsetA  = DIM*jnrA;
 938             j_coord_offsetB  = DIM*jnrB;
 939
 940             /* load j atom coordinates */
 941             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 942                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 943
 944             /* Calculate displacement vector */
 945             dx11             = _mm_sub_pd(ix1,jx1);
 946             dy11             = _mm_sub_pd(iy1,jy1);
 947             dz11             = _mm_sub_pd(iz1,jz1);
 948             dx12             = _mm_sub_pd(ix1,jx2);
 949             dy12             = _mm_sub_pd(iy1,jy2);
 950             dz12             = _mm_sub_pd(iz1,jz2);
 951             dx13             = _mm_sub_pd(ix1,jx3);
 952             dy13             = _mm_sub_pd(iy1,jy3);
 953             dz13             = _mm_sub_pd(iz1,jz3);
 954             dx21             = _mm_sub_pd(ix2,jx1);
 955             dy21             = _mm_sub_pd(iy2,jy1);
 956             dz21             = _mm_sub_pd(iz2,jz1);
 957             dx22             = _mm_sub_pd(ix2,jx2);
 958             dy22             = _mm_sub_pd(iy2,jy2);
 959             dz22             = _mm_sub_pd(iz2,jz2);
 960             dx23             = _mm_sub_pd(ix2,jx3);
 961             dy23             = _mm_sub_pd(iy2,jy3);
 962             dz23             = _mm_sub_pd(iz2,jz3);
 963             dx31             = _mm_sub_pd(ix3,jx1);
 964             dy31             = _mm_sub_pd(iy3,jy1);
 965             dz31             = _mm_sub_pd(iz3,jz1);
 966             dx32             = _mm_sub_pd(ix3,jx2);
 967             dy32             = _mm_sub_pd(iy3,jy2);
 968             dz32             = _mm_sub_pd(iz3,jz2);
 969             dx33             = _mm_sub_pd(ix3,jx3);
 970             dy33             = _mm_sub_pd(iy3,jy3);
 971             dz33             = _mm_sub_pd(iz3,jz3);
 972
 973             /* Calculate squared distance and things based on it */
 974             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 975             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 976             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 977             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 978             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 979             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 980             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 981             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 982             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 983
 984             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 985             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 986             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 987             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 988             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 989             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 990             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 991             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 992             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 993
 994             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 995             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 996             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 997             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 998             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 999             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1000             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1001             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1002             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1003
1004             fjx1             = _mm_setzero_pd();
1005             fjy1             = _mm_setzero_pd();
1006             fjz1             = _mm_setzero_pd();
1007             fjx2             = _mm_setzero_pd();
1008             fjy2             = _mm_setzero_pd();
1009             fjz2             = _mm_setzero_pd();
1010             fjx3             = _mm_setzero_pd();
1011             fjy3             = _mm_setzero_pd();
1012             fjz3             = _mm_setzero_pd();
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             /* REACTION-FIELD ELECTROSTATICS */
1019             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1020
1021             fscal            = felec;
1022
1023             /* Update vectorial force */
1024             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1025             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1026             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1027
1028             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1029             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1030             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1038
1039             fscal            = felec;
1040
1041             /* Update vectorial force */
1042             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1043             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1044             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1045
1046             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1047             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1048             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             /* REACTION-FIELD ELECTROSTATICS */
1055             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1056
1057             fscal            = felec;
1058
1059             /* Update vectorial force */
1060             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1061             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1062             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1063
1064             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1065             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1066             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             /* REACTION-FIELD ELECTROSTATICS */
1073             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1074
1075             fscal            = felec;
1076
1077             /* Update vectorial force */
1078             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1079             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1080             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1081
1082             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1083             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1084             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1092
1093             fscal            = felec;
1094
1095             /* Update vectorial force */
1096             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1097             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1098             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1099
1100             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1101             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1102             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1103
1104             /**************************
1105              * CALCULATE INTERACTIONS *
1106              **************************/
1107
1108             /* REACTION-FIELD ELECTROSTATICS */
1109             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1110
1111             fscal            = felec;
1112
1113             /* Update vectorial force */
1114             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1115             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1116             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1117
1118             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1119             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1120             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1121
1122             /**************************
1123              * CALCULATE INTERACTIONS *
1124              **************************/
1125
1126             /* REACTION-FIELD ELECTROSTATICS */
1127             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1128
1129             fscal            = felec;
1130
1131             /* Update vectorial force */
1132             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1133             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1134             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1135
1136             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1137             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1138             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             /* REACTION-FIELD ELECTROSTATICS */
1145             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1146
1147             fscal            = felec;
1148
1149             /* Update vectorial force */
1150             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1151             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1152             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1153
1154             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1155             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1156             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             /* REACTION-FIELD ELECTROSTATICS */
1163             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1164
1165             fscal            = felec;
1166
1167             /* Update vectorial force */
1168             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1169             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1170             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1171
1172             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1173             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1174             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1175
1176             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);
1177
1178             /* Inner loop uses 270 flops */
1179         }
1180
1181         if(jidx<j_index_end)
1182         {
1183
1184             jnrA             = jjnr[jidx];
1185             j_coord_offsetA  = DIM*jnrA;
1186
1187             /* load j atom coordinates */
1188             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1189                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1190
1191             /* Calculate displacement vector */
1192             dx11             = _mm_sub_pd(ix1,jx1);
1193             dy11             = _mm_sub_pd(iy1,jy1);
1194             dz11             = _mm_sub_pd(iz1,jz1);
1195             dx12             = _mm_sub_pd(ix1,jx2);
1196             dy12             = _mm_sub_pd(iy1,jy2);
1197             dz12             = _mm_sub_pd(iz1,jz2);
1198             dx13             = _mm_sub_pd(ix1,jx3);
1199             dy13             = _mm_sub_pd(iy1,jy3);
1200             dz13             = _mm_sub_pd(iz1,jz3);
1201             dx21             = _mm_sub_pd(ix2,jx1);
1202             dy21             = _mm_sub_pd(iy2,jy1);
1203             dz21             = _mm_sub_pd(iz2,jz1);
1204             dx22             = _mm_sub_pd(ix2,jx2);
1205             dy22             = _mm_sub_pd(iy2,jy2);
1206             dz22             = _mm_sub_pd(iz2,jz2);
1207             dx23             = _mm_sub_pd(ix2,jx3);
1208             dy23             = _mm_sub_pd(iy2,jy3);
1209             dz23             = _mm_sub_pd(iz2,jz3);
1210             dx31             = _mm_sub_pd(ix3,jx1);
1211             dy31             = _mm_sub_pd(iy3,jy1);
1212             dz31             = _mm_sub_pd(iz3,jz1);
1213             dx32             = _mm_sub_pd(ix3,jx2);
1214             dy32             = _mm_sub_pd(iy3,jy2);
1215             dz32             = _mm_sub_pd(iz3,jz2);
1216             dx33             = _mm_sub_pd(ix3,jx3);
1217             dy33             = _mm_sub_pd(iy3,jy3);
1218             dz33             = _mm_sub_pd(iz3,jz3);
1219
1220             /* Calculate squared distance and things based on it */
1221             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1222             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1223             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1224             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1225             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1226             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1227             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1228             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1229             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1230
1231             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1232             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1233             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1234             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1235             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1236             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1237             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1238             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1239             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1240
1241             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1242             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1243             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1244             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1245             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1246             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1247             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1248             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1249             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1250
1251             fjx1             = _mm_setzero_pd();
1252             fjy1             = _mm_setzero_pd();
1253             fjz1             = _mm_setzero_pd();
1254             fjx2             = _mm_setzero_pd();
1255             fjy2             = _mm_setzero_pd();
1256             fjz2             = _mm_setzero_pd();
1257             fjx3             = _mm_setzero_pd();
1258             fjy3             = _mm_setzero_pd();
1259             fjz3             = _mm_setzero_pd();
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             /* REACTION-FIELD ELECTROSTATICS */
1266             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1267
1268             fscal            = felec;
1269
1270             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271
1272             /* Update vectorial force */
1273             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1274             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1275             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1276
1277             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1278             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1279             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1280
1281             /**************************
1282              * CALCULATE INTERACTIONS *
1283              **************************/
1284
1285             /* REACTION-FIELD ELECTROSTATICS */
1286             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1287
1288             fscal            = felec;
1289
1290             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1291
1292             /* Update vectorial force */
1293             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1294             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1295             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1296
1297             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1298             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1299             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             /* REACTION-FIELD ELECTROSTATICS */
1306             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1307
1308             fscal            = felec;
1309
1310             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1311
1312             /* Update vectorial force */
1313             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1314             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1315             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1316
1317             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1318             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1319             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             /* REACTION-FIELD ELECTROSTATICS */
1326             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1327
1328             fscal            = felec;
1329
1330             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1331
1332             /* Update vectorial force */
1333             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1334             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1335             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1336
1337             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1338             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1339             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1340
1341             /**************************
1342              * CALCULATE INTERACTIONS *
1343              **************************/
1344
1345             /* REACTION-FIELD ELECTROSTATICS */
1346             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1347
1348             fscal            = felec;
1349
1350             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1351
1352             /* Update vectorial force */
1353             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1354             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1355             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1356
1357             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1358             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1359             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* REACTION-FIELD ELECTROSTATICS */
1366             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1367
1368             fscal            = felec;
1369
1370             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1371
1372             /* Update vectorial force */
1373             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1374             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1375             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1376
1377             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1378             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1379             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1380
1381             /**************************
1382              * CALCULATE INTERACTIONS *
1383              **************************/
1384
1385             /* REACTION-FIELD ELECTROSTATICS */
1386             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1387
1388             fscal            = felec;
1389
1390             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1391
1392             /* Update vectorial force */
1393             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1394             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1395             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1396
1397             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1398             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1399             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             /* REACTION-FIELD ELECTROSTATICS */
1406             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1407
1408             fscal            = felec;
1409
1410             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1411
1412             /* Update vectorial force */
1413             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1414             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1415             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1416
1417             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1418             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1419             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             /* REACTION-FIELD ELECTROSTATICS */
1426             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1427
1428             fscal            = felec;
1429
1430             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1431
1432             /* Update vectorial force */
1433             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1434             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1435             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1436
1437             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1438             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1439             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1440
1441             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1442
1443             /* Inner loop uses 270 flops */
1444         }
1445
1446         /* End of innermost loop */
1447
1448         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1449                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1450
1451         /* Increment number of inner iterations */
1452         inneriter                  += j_index_end - j_index_start;
1453
1454         /* Outer loop uses 18 flops */
1455     }
1456
1457     /* Increment number of outer iterations */
1458     outeriter        += nri;
1459
1460     /* Update outer/inner flops */
1461
1462     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
1463 }