src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "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_GeomW3W3_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_GeomW3W3_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              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 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     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 127     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 128     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 129
 130     jq0              = _mm_set1_pd(charge[inr+0]);
 131     jq1              = _mm_set1_pd(charge[inr+1]);
 132     jq2              = _mm_set1_pd(charge[inr+2]);
 133     qq00             = _mm_mul_pd(iq0,jq0);
 134     qq01             = _mm_mul_pd(iq0,jq1);
 135     qq02             = _mm_mul_pd(iq0,jq2);
 136     qq10             = _mm_mul_pd(iq1,jq0);
 137     qq11             = _mm_mul_pd(iq1,jq1);
 138     qq12             = _mm_mul_pd(iq1,jq2);
 139     qq20             = _mm_mul_pd(iq2,jq0);
 140     qq21             = _mm_mul_pd(iq2,jq1);
 141     qq22             = _mm_mul_pd(iq2,jq2);
 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,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 168
 169         fix0             = _mm_setzero_pd();
 170         fiy0             = _mm_setzero_pd();
 171         fiz0             = _mm_setzero_pd();
 172         fix1             = _mm_setzero_pd();
 173         fiy1             = _mm_setzero_pd();
 174         fiz1             = _mm_setzero_pd();
 175         fix2             = _mm_setzero_pd();
 176         fiy2             = _mm_setzero_pd();
 177         fiz2             = _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,x+j_coord_offsetB,
 194                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 195
 196             /* Calculate displacement vector */
 197             dx00             = _mm_sub_pd(ix0,jx0);
 198             dy00             = _mm_sub_pd(iy0,jy0);
 199             dz00             = _mm_sub_pd(iz0,jz0);
 200             dx01             = _mm_sub_pd(ix0,jx1);
 201             dy01             = _mm_sub_pd(iy0,jy1);
 202             dz01             = _mm_sub_pd(iz0,jz1);
 203             dx02             = _mm_sub_pd(ix0,jx2);
 204             dy02             = _mm_sub_pd(iy0,jy2);
 205             dz02             = _mm_sub_pd(iz0,jz2);
 206             dx10             = _mm_sub_pd(ix1,jx0);
 207             dy10             = _mm_sub_pd(iy1,jy0);
 208             dz10             = _mm_sub_pd(iz1,jz0);
 209             dx11             = _mm_sub_pd(ix1,jx1);
 210             dy11             = _mm_sub_pd(iy1,jy1);
 211             dz11             = _mm_sub_pd(iz1,jz1);
 212             dx12             = _mm_sub_pd(ix1,jx2);
 213             dy12             = _mm_sub_pd(iy1,jy2);
 214             dz12             = _mm_sub_pd(iz1,jz2);
 215             dx20             = _mm_sub_pd(ix2,jx0);
 216             dy20             = _mm_sub_pd(iy2,jy0);
 217             dz20             = _mm_sub_pd(iz2,jz0);
 218             dx21             = _mm_sub_pd(ix2,jx1);
 219             dy21             = _mm_sub_pd(iy2,jy1);
 220             dz21             = _mm_sub_pd(iz2,jz1);
 221             dx22             = _mm_sub_pd(ix2,jx2);
 222             dy22             = _mm_sub_pd(iy2,jy2);
 223             dz22             = _mm_sub_pd(iz2,jz2);
 224
 225             /* Calculate squared distance and things based on it */
 226             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 227             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 228             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 229             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 230             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 231             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 232             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 233             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 234             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 235
 236             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 237             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 238             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 239             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 240             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 241             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 242             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 243             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 244             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 245
 246             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 247             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 248             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 249             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 250             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 251             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 252             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 253             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 254             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 255
 256             fjx0             = _mm_setzero_pd();
 257             fjy0             = _mm_setzero_pd();
 258             fjz0             = _mm_setzero_pd();
 259             fjx1             = _mm_setzero_pd();
 260             fjy1             = _mm_setzero_pd();
 261             fjz1             = _mm_setzero_pd();
 262             fjx2             = _mm_setzero_pd();
 263             fjy2             = _mm_setzero_pd();
 264             fjz2             = _mm_setzero_pd();
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             /* REACTION-FIELD ELECTROSTATICS */
 271             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 272             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,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             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 281             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 282             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 283
 284             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 285             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 286             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             /* REACTION-FIELD ELECTROSTATICS */
 293             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 294             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,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             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 303             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 304             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 305
 306             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 307             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 308             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 316             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,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             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 325             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 326             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 327
 328             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 329             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 330             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 338             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,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             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 347             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 348             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 349
 350             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 351             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 352             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 360             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,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             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 369             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 370             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 371
 372             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 373             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 374             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             /* REACTION-FIELD ELECTROSTATICS */
 381             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 382             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,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             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 391             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 392             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 393
 394             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 395             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 396             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 404             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,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             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 413             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 414             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 415
 416             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 417             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 418             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 426             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,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             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 435             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 436             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 437
 438             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 439             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 440             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 448             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,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             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 457             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 458             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 459
 460             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 461             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 462             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 463
 464             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 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,
 477                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 478
 479             /* Calculate displacement vector */
 480             dx00             = _mm_sub_pd(ix0,jx0);
 481             dy00             = _mm_sub_pd(iy0,jy0);
 482             dz00             = _mm_sub_pd(iz0,jz0);
 483             dx01             = _mm_sub_pd(ix0,jx1);
 484             dy01             = _mm_sub_pd(iy0,jy1);
 485             dz01             = _mm_sub_pd(iz0,jz1);
 486             dx02             = _mm_sub_pd(ix0,jx2);
 487             dy02             = _mm_sub_pd(iy0,jy2);
 488             dz02             = _mm_sub_pd(iz0,jz2);
 489             dx10             = _mm_sub_pd(ix1,jx0);
 490             dy10             = _mm_sub_pd(iy1,jy0);
 491             dz10             = _mm_sub_pd(iz1,jz0);
 492             dx11             = _mm_sub_pd(ix1,jx1);
 493             dy11             = _mm_sub_pd(iy1,jy1);
 494             dz11             = _mm_sub_pd(iz1,jz1);
 495             dx12             = _mm_sub_pd(ix1,jx2);
 496             dy12             = _mm_sub_pd(iy1,jy2);
 497             dz12             = _mm_sub_pd(iz1,jz2);
 498             dx20             = _mm_sub_pd(ix2,jx0);
 499             dy20             = _mm_sub_pd(iy2,jy0);
 500             dz20             = _mm_sub_pd(iz2,jz0);
 501             dx21             = _mm_sub_pd(ix2,jx1);
 502             dy21             = _mm_sub_pd(iy2,jy1);
 503             dz21             = _mm_sub_pd(iz2,jz1);
 504             dx22             = _mm_sub_pd(ix2,jx2);
 505             dy22             = _mm_sub_pd(iy2,jy2);
 506             dz22             = _mm_sub_pd(iz2,jz2);
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 510             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 511             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 512             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 513             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 514             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 515             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 516             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 517             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 518
 519             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 520             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 521             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 522             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 523             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 524             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 525             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 526             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 527             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 528
 529             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 530             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 531             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 532             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 533             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 534             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 535             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 536             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 537             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 538
 539             fjx0             = _mm_setzero_pd();
 540             fjy0             = _mm_setzero_pd();
 541             fjz0             = _mm_setzero_pd();
 542             fjx1             = _mm_setzero_pd();
 543             fjy1             = _mm_setzero_pd();
 544             fjz1             = _mm_setzero_pd();
 545             fjx2             = _mm_setzero_pd();
 546             fjy2             = _mm_setzero_pd();
 547             fjz2             = _mm_setzero_pd();
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             /* REACTION-FIELD ELECTROSTATICS */
 554             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 555             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,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             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 567             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 568             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 569
 570             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 571             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 572             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 573
 574             /**************************
 575              * CALCULATE INTERACTIONS *
 576              **************************/
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 580             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,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             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 592             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 593             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 594
 595             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 596             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 597             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 605             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,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             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 617             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 618             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 619
 620             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 621             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 622             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             /* REACTION-FIELD ELECTROSTATICS */
 629             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 630             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,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             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 642             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 643             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 644
 645             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 646             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 647             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             /* REACTION-FIELD ELECTROSTATICS */
 654             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 655             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,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             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 667             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 668             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 669
 670             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 671             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 672             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             /* REACTION-FIELD ELECTROSTATICS */
 679             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 680             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,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             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 692             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 693             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 694
 695             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 696             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 697             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* REACTION-FIELD ELECTROSTATICS */
 704             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 705             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,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             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 717             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 718             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 719
 720             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 721             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 722             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* REACTION-FIELD ELECTROSTATICS */
 729             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 730             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,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             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 742             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 743             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 744
 745             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 746             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 747             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             /* REACTION-FIELD ELECTROSTATICS */
 754             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 755             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,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             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 767             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 768             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 769
 770             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 771             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 772             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 773
 774             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 775
 776             /* Inner loop uses 315 flops */
 777         }
 778
 779         /* End of innermost loop */
 780
 781         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 782                                               f+i_coord_offset,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_W3W3_VF,outeriter*19 + inneriter*315);
 800 }
 801 /*
 802  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_128_fma_double
 803  * Electrostatics interaction: ReactionField
 804  * VdW interaction:            None
 805  * Geometry:                   Water3-Water3
 806  * Calculate force/pot:        Force
 807  */
 808 void
 809 nb_kernel_ElecRF_VdwNone_GeomW3W3_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              vdwioffset0;
 832     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 833     int              vdwioffset1;
 834     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 835     int              vdwioffset2;
 836     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 837     int              vdwjidx0A,vdwjidx0B;
 838     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 839     int              vdwjidx1A,vdwjidx1B;
 840     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 841     int              vdwjidx2A,vdwjidx2B;
 842     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 843     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 844     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 845     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 846     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 847     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 848     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 849     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 850     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 851     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 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     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 878     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 879     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 880
 881     jq0              = _mm_set1_pd(charge[inr+0]);
 882     jq1              = _mm_set1_pd(charge[inr+1]);
 883     jq2              = _mm_set1_pd(charge[inr+2]);
 884     qq00             = _mm_mul_pd(iq0,jq0);
 885     qq01             = _mm_mul_pd(iq0,jq1);
 886     qq02             = _mm_mul_pd(iq0,jq2);
 887     qq10             = _mm_mul_pd(iq1,jq0);
 888     qq11             = _mm_mul_pd(iq1,jq1);
 889     qq12             = _mm_mul_pd(iq1,jq2);
 890     qq20             = _mm_mul_pd(iq2,jq0);
 891     qq21             = _mm_mul_pd(iq2,jq1);
 892     qq22             = _mm_mul_pd(iq2,jq2);
 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,
 918                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 919
 920         fix0             = _mm_setzero_pd();
 921         fiy0             = _mm_setzero_pd();
 922         fiz0             = _mm_setzero_pd();
 923         fix1             = _mm_setzero_pd();
 924         fiy1             = _mm_setzero_pd();
 925         fiz1             = _mm_setzero_pd();
 926         fix2             = _mm_setzero_pd();
 927         fiy2             = _mm_setzero_pd();
 928         fiz2             = _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,x+j_coord_offsetB,
 942                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 943
 944             /* Calculate displacement vector */
 945             dx00             = _mm_sub_pd(ix0,jx0);
 946             dy00             = _mm_sub_pd(iy0,jy0);
 947             dz00             = _mm_sub_pd(iz0,jz0);
 948             dx01             = _mm_sub_pd(ix0,jx1);
 949             dy01             = _mm_sub_pd(iy0,jy1);
 950             dz01             = _mm_sub_pd(iz0,jz1);
 951             dx02             = _mm_sub_pd(ix0,jx2);
 952             dy02             = _mm_sub_pd(iy0,jy2);
 953             dz02             = _mm_sub_pd(iz0,jz2);
 954             dx10             = _mm_sub_pd(ix1,jx0);
 955             dy10             = _mm_sub_pd(iy1,jy0);
 956             dz10             = _mm_sub_pd(iz1,jz0);
 957             dx11             = _mm_sub_pd(ix1,jx1);
 958             dy11             = _mm_sub_pd(iy1,jy1);
 959             dz11             = _mm_sub_pd(iz1,jz1);
 960             dx12             = _mm_sub_pd(ix1,jx2);
 961             dy12             = _mm_sub_pd(iy1,jy2);
 962             dz12             = _mm_sub_pd(iz1,jz2);
 963             dx20             = _mm_sub_pd(ix2,jx0);
 964             dy20             = _mm_sub_pd(iy2,jy0);
 965             dz20             = _mm_sub_pd(iz2,jz0);
 966             dx21             = _mm_sub_pd(ix2,jx1);
 967             dy21             = _mm_sub_pd(iy2,jy1);
 968             dz21             = _mm_sub_pd(iz2,jz1);
 969             dx22             = _mm_sub_pd(ix2,jx2);
 970             dy22             = _mm_sub_pd(iy2,jy2);
 971             dz22             = _mm_sub_pd(iz2,jz2);
 972
 973             /* Calculate squared distance and things based on it */
 974             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 975             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 976             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 977             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 978             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 979             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 980             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 981             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 982             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 983
 984             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 985             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 986             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 987             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 988             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 989             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 990             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 991             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 992             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 993
 994             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 995             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 996             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 997             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 998             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 999             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1000             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1001             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1002             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1003
1004             fjx0             = _mm_setzero_pd();
1005             fjy0             = _mm_setzero_pd();
1006             fjz0             = _mm_setzero_pd();
1007             fjx1             = _mm_setzero_pd();
1008             fjy1             = _mm_setzero_pd();
1009             fjz1             = _mm_setzero_pd();
1010             fjx2             = _mm_setzero_pd();
1011             fjy2             = _mm_setzero_pd();
1012             fjz2             = _mm_setzero_pd();
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             /* REACTION-FIELD ELECTROSTATICS */
1019             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1020
1021             fscal            = felec;
1022
1023             /* Update vectorial force */
1024             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1025             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1026             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1027
1028             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1029             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1030             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1038
1039             fscal            = felec;
1040
1041             /* Update vectorial force */
1042             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1043             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1044             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1045
1046             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1047             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1048             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             /* REACTION-FIELD ELECTROSTATICS */
1055             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1056
1057             fscal            = felec;
1058
1059             /* Update vectorial force */
1060             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1061             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1062             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1063
1064             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1065             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1066             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             /* REACTION-FIELD ELECTROSTATICS */
1073             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1074
1075             fscal            = felec;
1076
1077             /* Update vectorial force */
1078             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1079             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1080             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1081
1082             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1083             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1084             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1092
1093             fscal            = felec;
1094
1095             /* Update vectorial force */
1096             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1097             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1098             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1099
1100             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1101             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1102             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1103
1104             /**************************
1105              * CALCULATE INTERACTIONS *
1106              **************************/
1107
1108             /* REACTION-FIELD ELECTROSTATICS */
1109             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1110
1111             fscal            = felec;
1112
1113             /* Update vectorial force */
1114             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1115             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1116             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1117
1118             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1119             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1120             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1121
1122             /**************************
1123              * CALCULATE INTERACTIONS *
1124              **************************/
1125
1126             /* REACTION-FIELD ELECTROSTATICS */
1127             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1128
1129             fscal            = felec;
1130
1131             /* Update vectorial force */
1132             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1133             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1134             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1135
1136             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1137             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1138             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             /* REACTION-FIELD ELECTROSTATICS */
1145             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1146
1147             fscal            = felec;
1148
1149             /* Update vectorial force */
1150             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1151             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1152             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1153
1154             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1155             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1156             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             /* REACTION-FIELD ELECTROSTATICS */
1163             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1164
1165             fscal            = felec;
1166
1167             /* Update vectorial force */
1168             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1169             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1170             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1171
1172             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1173             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1174             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1175
1176             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
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,
1189                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1190
1191             /* Calculate displacement vector */
1192             dx00             = _mm_sub_pd(ix0,jx0);
1193             dy00             = _mm_sub_pd(iy0,jy0);
1194             dz00             = _mm_sub_pd(iz0,jz0);
1195             dx01             = _mm_sub_pd(ix0,jx1);
1196             dy01             = _mm_sub_pd(iy0,jy1);
1197             dz01             = _mm_sub_pd(iz0,jz1);
1198             dx02             = _mm_sub_pd(ix0,jx2);
1199             dy02             = _mm_sub_pd(iy0,jy2);
1200             dz02             = _mm_sub_pd(iz0,jz2);
1201             dx10             = _mm_sub_pd(ix1,jx0);
1202             dy10             = _mm_sub_pd(iy1,jy0);
1203             dz10             = _mm_sub_pd(iz1,jz0);
1204             dx11             = _mm_sub_pd(ix1,jx1);
1205             dy11             = _mm_sub_pd(iy1,jy1);
1206             dz11             = _mm_sub_pd(iz1,jz1);
1207             dx12             = _mm_sub_pd(ix1,jx2);
1208             dy12             = _mm_sub_pd(iy1,jy2);
1209             dz12             = _mm_sub_pd(iz1,jz2);
1210             dx20             = _mm_sub_pd(ix2,jx0);
1211             dy20             = _mm_sub_pd(iy2,jy0);
1212             dz20             = _mm_sub_pd(iz2,jz0);
1213             dx21             = _mm_sub_pd(ix2,jx1);
1214             dy21             = _mm_sub_pd(iy2,jy1);
1215             dz21             = _mm_sub_pd(iz2,jz1);
1216             dx22             = _mm_sub_pd(ix2,jx2);
1217             dy22             = _mm_sub_pd(iy2,jy2);
1218             dz22             = _mm_sub_pd(iz2,jz2);
1219
1220             /* Calculate squared distance and things based on it */
1221             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1222             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1223             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1224             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1225             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1226             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1227             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1228             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1229             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1230
1231             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1232             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1233             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1234             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1235             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1236             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1237             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1238             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1239             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1240
1241             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1242             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1243             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1244             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1245             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1246             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1247             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1248             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1249             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1250
1251             fjx0             = _mm_setzero_pd();
1252             fjy0             = _mm_setzero_pd();
1253             fjz0             = _mm_setzero_pd();
1254             fjx1             = _mm_setzero_pd();
1255             fjy1             = _mm_setzero_pd();
1256             fjz1             = _mm_setzero_pd();
1257             fjx2             = _mm_setzero_pd();
1258             fjy2             = _mm_setzero_pd();
1259             fjz2             = _mm_setzero_pd();
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             /* REACTION-FIELD ELECTROSTATICS */
1266             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1267
1268             fscal            = felec;
1269
1270             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271
1272             /* Update vectorial force */
1273             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1274             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1275             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1276
1277             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1278             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1279             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1280
1281             /**************************
1282              * CALCULATE INTERACTIONS *
1283              **************************/
1284
1285             /* REACTION-FIELD ELECTROSTATICS */
1286             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1287
1288             fscal            = felec;
1289
1290             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1291
1292             /* Update vectorial force */
1293             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1294             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1295             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1296
1297             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1298             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1299             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             /* REACTION-FIELD ELECTROSTATICS */
1306             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1307
1308             fscal            = felec;
1309
1310             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1311
1312             /* Update vectorial force */
1313             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1314             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1315             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1316
1317             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1318             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1319             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             /* REACTION-FIELD ELECTROSTATICS */
1326             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1327
1328             fscal            = felec;
1329
1330             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1331
1332             /* Update vectorial force */
1333             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1334             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1335             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1336
1337             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1338             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1339             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1340
1341             /**************************
1342              * CALCULATE INTERACTIONS *
1343              **************************/
1344
1345             /* REACTION-FIELD ELECTROSTATICS */
1346             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1347
1348             fscal            = felec;
1349
1350             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1351
1352             /* Update vectorial force */
1353             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1354             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1355             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1356
1357             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1358             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1359             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* REACTION-FIELD ELECTROSTATICS */
1366             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1367
1368             fscal            = felec;
1369
1370             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1371
1372             /* Update vectorial force */
1373             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1374             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1375             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1376
1377             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1378             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1379             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1380
1381             /**************************
1382              * CALCULATE INTERACTIONS *
1383              **************************/
1384
1385             /* REACTION-FIELD ELECTROSTATICS */
1386             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1387
1388             fscal            = felec;
1389
1390             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1391
1392             /* Update vectorial force */
1393             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1394             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1395             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1396
1397             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1398             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1399             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             /* REACTION-FIELD ELECTROSTATICS */
1406             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1407
1408             fscal            = felec;
1409
1410             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1411
1412             /* Update vectorial force */
1413             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1414             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1415             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1416
1417             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1418             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1419             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             /* REACTION-FIELD ELECTROSTATICS */
1426             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1427
1428             fscal            = felec;
1429
1430             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1431
1432             /* Update vectorial force */
1433             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1434             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1435             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1436
1437             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1438             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1439             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1440
1441             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1442
1443             /* Inner loop uses 270 flops */
1444         }
1445
1446         /* End of innermost loop */
1447
1448         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1449                                               f+i_coord_offset,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_W3W3_F,outeriter*18 + inneriter*270);
1463 }