src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset1;
  67     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  68     int              vdwioffset2;
  69     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  70     int              vdwioffset3;
  71     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  72     int              vdwjidx1A,vdwjidx1B;
  73     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  74     int              vdwjidx2A,vdwjidx2B;
  75     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  76     int              vdwjidx3A,vdwjidx3B;
  77     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  78     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  79     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  80     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  81     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  82     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  83     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  84     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  85     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  86     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128d          dummy_mask,cutoff_mask;
  90     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  91     __m128d          one     = _mm_set1_pd(1.0);
  92     __m128d          two     = _mm_set1_pd(2.0);
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = _mm_set1_pd(fr->epsfac);
 105     charge           = mdatoms->chargeA;
 106     krf              = _mm_set1_pd(fr->ic->k_rf);
 107     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 108     crf              = _mm_set1_pd(fr->ic->c_rf);
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 113     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 114     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 115
 116     jq1              = _mm_set1_pd(charge[inr+1]);
 117     jq2              = _mm_set1_pd(charge[inr+2]);
 118     jq3              = _mm_set1_pd(charge[inr+3]);
 119     qq11             = _mm_mul_pd(iq1,jq1);
 120     qq12             = _mm_mul_pd(iq1,jq2);
 121     qq13             = _mm_mul_pd(iq1,jq3);
 122     qq21             = _mm_mul_pd(iq2,jq1);
 123     qq22             = _mm_mul_pd(iq2,jq2);
 124     qq23             = _mm_mul_pd(iq2,jq3);
 125     qq31             = _mm_mul_pd(iq3,jq1);
 126     qq32             = _mm_mul_pd(iq3,jq2);
 127     qq33             = _mm_mul_pd(iq3,jq3);
 128
 129     /* Avoid stupid compiler warnings */
 130     jnrA = jnrB = 0;
 131     j_coord_offsetA = 0;
 132     j_coord_offsetB = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     /* Start outer loop over neighborlists */
 138     for(iidx=0; iidx<nri; iidx++)
 139     {
 140         /* Load shift vector for this list */
 141         i_shift_offset   = DIM*shiftidx[iidx];
 142
 143         /* Load limits for loop over neighbors */
 144         j_index_start    = jindex[iidx];
 145         j_index_end      = jindex[iidx+1];
 146
 147         /* Get outer coordinate index */
 148         inr              = iinr[iidx];
 149         i_coord_offset   = DIM*inr;
 150
 151         /* Load i particle coords and add shift vector */
 152         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 153                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 154
 155         fix1             = _mm_setzero_pd();
 156         fiy1             = _mm_setzero_pd();
 157         fiz1             = _mm_setzero_pd();
 158         fix2             = _mm_setzero_pd();
 159         fiy2             = _mm_setzero_pd();
 160         fiz2             = _mm_setzero_pd();
 161         fix3             = _mm_setzero_pd();
 162         fiy3             = _mm_setzero_pd();
 163         fiz3             = _mm_setzero_pd();
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_pd();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 180                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 181
 182             /* Calculate displacement vector */
 183             dx11             = _mm_sub_pd(ix1,jx1);
 184             dy11             = _mm_sub_pd(iy1,jy1);
 185             dz11             = _mm_sub_pd(iz1,jz1);
 186             dx12             = _mm_sub_pd(ix1,jx2);
 187             dy12             = _mm_sub_pd(iy1,jy2);
 188             dz12             = _mm_sub_pd(iz1,jz2);
 189             dx13             = _mm_sub_pd(ix1,jx3);
 190             dy13             = _mm_sub_pd(iy1,jy3);
 191             dz13             = _mm_sub_pd(iz1,jz3);
 192             dx21             = _mm_sub_pd(ix2,jx1);
 193             dy21             = _mm_sub_pd(iy2,jy1);
 194             dz21             = _mm_sub_pd(iz2,jz1);
 195             dx22             = _mm_sub_pd(ix2,jx2);
 196             dy22             = _mm_sub_pd(iy2,jy2);
 197             dz22             = _mm_sub_pd(iz2,jz2);
 198             dx23             = _mm_sub_pd(ix2,jx3);
 199             dy23             = _mm_sub_pd(iy2,jy3);
 200             dz23             = _mm_sub_pd(iz2,jz3);
 201             dx31             = _mm_sub_pd(ix3,jx1);
 202             dy31             = _mm_sub_pd(iy3,jy1);
 203             dz31             = _mm_sub_pd(iz3,jz1);
 204             dx32             = _mm_sub_pd(ix3,jx2);
 205             dy32             = _mm_sub_pd(iy3,jy2);
 206             dz32             = _mm_sub_pd(iz3,jz2);
 207             dx33             = _mm_sub_pd(ix3,jx3);
 208             dy33             = _mm_sub_pd(iy3,jy3);
 209             dz33             = _mm_sub_pd(iz3,jz3);
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 213             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 214             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 215             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 216             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 217             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 218             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 219             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 220             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 221
 222             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 223             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 224             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 225             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 226             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 227             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 228             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 229             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 230             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 231
 232             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 233             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 234             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 235             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 236             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 237             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 238             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 239             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 240             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 241
 242             fjx1             = _mm_setzero_pd();
 243             fjy1             = _mm_setzero_pd();
 244             fjz1             = _mm_setzero_pd();
 245             fjx2             = _mm_setzero_pd();
 246             fjy2             = _mm_setzero_pd();
 247             fjz2             = _mm_setzero_pd();
 248             fjx3             = _mm_setzero_pd();
 249             fjy3             = _mm_setzero_pd();
 250             fjz3             = _mm_setzero_pd();
 251
 252             /**************************
 253              * CALCULATE INTERACTIONS *
 254              **************************/
 255
 256             /* REACTION-FIELD ELECTROSTATICS */
 257             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 258             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             velecsum         = _mm_add_pd(velecsum,velec);
 262
 263             fscal            = felec;
 264
 265             /* Update vectorial force */
 266             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 267             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 268             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 269
 270             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 271             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 272             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             /* REACTION-FIELD ELECTROSTATICS */
 279             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 280             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 281
 282             /* Update potential sum for this i atom from the interaction with this j atom. */
 283             velecsum         = _mm_add_pd(velecsum,velec);
 284
 285             fscal            = felec;
 286
 287             /* Update vectorial force */
 288             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 289             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 290             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 291
 292             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 293             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 294             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             /* REACTION-FIELD ELECTROSTATICS */
 301             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 302             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 303
 304             /* Update potential sum for this i atom from the interaction with this j atom. */
 305             velecsum         = _mm_add_pd(velecsum,velec);
 306
 307             fscal            = felec;
 308
 309             /* Update vectorial force */
 310             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 311             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 312             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 313
 314             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 315             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 316             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             /* REACTION-FIELD ELECTROSTATICS */
 323             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 324             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 325
 326             /* Update potential sum for this i atom from the interaction with this j atom. */
 327             velecsum         = _mm_add_pd(velecsum,velec);
 328
 329             fscal            = felec;
 330
 331             /* Update vectorial force */
 332             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 333             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 334             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 335
 336             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 337             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 338             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             /* REACTION-FIELD ELECTROSTATICS */
 345             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 346             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velecsum         = _mm_add_pd(velecsum,velec);
 350
 351             fscal            = felec;
 352
 353             /* Update vectorial force */
 354             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 355             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 356             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 357
 358             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 359             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 360             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 368             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _mm_add_pd(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             /* Update vectorial force */
 376             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 377             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 378             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 379
 380             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 381             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 382             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 390             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velecsum         = _mm_add_pd(velecsum,velec);
 394
 395             fscal            = felec;
 396
 397             /* Update vectorial force */
 398             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 399             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 400             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 401
 402             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 403             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 404             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 412             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _mm_add_pd(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             /* Update vectorial force */
 420             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 421             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 422             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 423
 424             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 425             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 426             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             /* REACTION-FIELD ELECTROSTATICS */
 433             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 434             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 435
 436             /* Update potential sum for this i atom from the interaction with this j atom. */
 437             velecsum         = _mm_add_pd(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             /* Update vectorial force */
 442             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 443             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 444             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 445
 446             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 447             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 448             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 449
 450             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);
 451
 452             /* Inner loop uses 315 flops */
 453         }
 454
 455         if(jidx<j_index_end)
 456         {
 457
 458             jnrA             = jjnr[jidx];
 459             j_coord_offsetA  = DIM*jnrA;
 460
 461             /* load j atom coordinates */
 462             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 463                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 464
 465             /* Calculate displacement vector */
 466             dx11             = _mm_sub_pd(ix1,jx1);
 467             dy11             = _mm_sub_pd(iy1,jy1);
 468             dz11             = _mm_sub_pd(iz1,jz1);
 469             dx12             = _mm_sub_pd(ix1,jx2);
 470             dy12             = _mm_sub_pd(iy1,jy2);
 471             dz12             = _mm_sub_pd(iz1,jz2);
 472             dx13             = _mm_sub_pd(ix1,jx3);
 473             dy13             = _mm_sub_pd(iy1,jy3);
 474             dz13             = _mm_sub_pd(iz1,jz3);
 475             dx21             = _mm_sub_pd(ix2,jx1);
 476             dy21             = _mm_sub_pd(iy2,jy1);
 477             dz21             = _mm_sub_pd(iz2,jz1);
 478             dx22             = _mm_sub_pd(ix2,jx2);
 479             dy22             = _mm_sub_pd(iy2,jy2);
 480             dz22             = _mm_sub_pd(iz2,jz2);
 481             dx23             = _mm_sub_pd(ix2,jx3);
 482             dy23             = _mm_sub_pd(iy2,jy3);
 483             dz23             = _mm_sub_pd(iz2,jz3);
 484             dx31             = _mm_sub_pd(ix3,jx1);
 485             dy31             = _mm_sub_pd(iy3,jy1);
 486             dz31             = _mm_sub_pd(iz3,jz1);
 487             dx32             = _mm_sub_pd(ix3,jx2);
 488             dy32             = _mm_sub_pd(iy3,jy2);
 489             dz32             = _mm_sub_pd(iz3,jz2);
 490             dx33             = _mm_sub_pd(ix3,jx3);
 491             dy33             = _mm_sub_pd(iy3,jy3);
 492             dz33             = _mm_sub_pd(iz3,jz3);
 493
 494             /* Calculate squared distance and things based on it */
 495             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 496             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 497             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 498             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 499             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 500             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 501             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 502             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 503             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 504
 505             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 506             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 507             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 508             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 509             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 510             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 511             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 512             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 513             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 514
 515             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 516             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 517             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 518             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 519             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 520             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 521             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 522             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 523             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 524
 525             fjx1             = _mm_setzero_pd();
 526             fjy1             = _mm_setzero_pd();
 527             fjz1             = _mm_setzero_pd();
 528             fjx2             = _mm_setzero_pd();
 529             fjy2             = _mm_setzero_pd();
 530             fjz2             = _mm_setzero_pd();
 531             fjx3             = _mm_setzero_pd();
 532             fjy3             = _mm_setzero_pd();
 533             fjz3             = _mm_setzero_pd();
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             /* REACTION-FIELD ELECTROSTATICS */
 540             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 541             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 545             velecsum         = _mm_add_pd(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 550
 551             /* Update vectorial force */
 552             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 553             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 554             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 555
 556             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 557             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 558             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 559
 560             /**************************
 561              * CALCULATE INTERACTIONS *
 562              **************************/
 563
 564             /* REACTION-FIELD ELECTROSTATICS */
 565             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 566             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 567
 568             /* Update potential sum for this i atom from the interaction with this j atom. */
 569             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 570             velecsum         = _mm_add_pd(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 575
 576             /* Update vectorial force */
 577             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 578             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 579             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 580
 581             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 582             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 583             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             /* REACTION-FIELD ELECTROSTATICS */
 590             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
 591             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
 592
 593             /* Update potential sum for this i atom from the interaction with this j atom. */
 594             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 595             velecsum         = _mm_add_pd(velecsum,velec);
 596
 597             fscal            = felec;
 598
 599             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 600
 601             /* Update vectorial force */
 602             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 603             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 604             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 605
 606             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 607             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 608             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 609
 610             /**************************
 611              * CALCULATE INTERACTIONS *
 612              **************************/
 613
 614             /* REACTION-FIELD ELECTROSTATICS */
 615             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 616             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 617
 618             /* Update potential sum for this i atom from the interaction with this j atom. */
 619             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 620             velecsum         = _mm_add_pd(velecsum,velec);
 621
 622             fscal            = felec;
 623
 624             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 625
 626             /* Update vectorial force */
 627             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 628             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 629             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 630
 631             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 632             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 633             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             /* REACTION-FIELD ELECTROSTATICS */
 640             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 641             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 642
 643             /* Update potential sum for this i atom from the interaction with this j atom. */
 644             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 645             velecsum         = _mm_add_pd(velecsum,velec);
 646
 647             fscal            = felec;
 648
 649             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 650
 651             /* Update vectorial force */
 652             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 653             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 654             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 655
 656             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 657             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 658             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             /* REACTION-FIELD ELECTROSTATICS */
 665             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
 666             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
 667
 668             /* Update potential sum for this i atom from the interaction with this j atom. */
 669             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 670             velecsum         = _mm_add_pd(velecsum,velec);
 671
 672             fscal            = felec;
 673
 674             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 675
 676             /* Update vectorial force */
 677             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 678             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 679             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 680
 681             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 682             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 683             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             /* REACTION-FIELD ELECTROSTATICS */
 690             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
 691             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 695             velecsum         = _mm_add_pd(velecsum,velec);
 696
 697             fscal            = felec;
 698
 699             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 700
 701             /* Update vectorial force */
 702             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 703             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 704             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 705
 706             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 707             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 708             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 709
 710             /**************************
 711              * CALCULATE INTERACTIONS *
 712              **************************/
 713
 714             /* REACTION-FIELD ELECTROSTATICS */
 715             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
 716             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
 717
 718             /* Update potential sum for this i atom from the interaction with this j atom. */
 719             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 720             velecsum         = _mm_add_pd(velecsum,velec);
 721
 722             fscal            = felec;
 723
 724             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 725
 726             /* Update vectorial force */
 727             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 728             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 729             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 730
 731             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 732             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 733             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 734
 735             /**************************
 736              * CALCULATE INTERACTIONS *
 737              **************************/
 738
 739             /* REACTION-FIELD ELECTROSTATICS */
 740             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
 741             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
 742
 743             /* Update potential sum for this i atom from the interaction with this j atom. */
 744             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 745             velecsum         = _mm_add_pd(velecsum,velec);
 746
 747             fscal            = felec;
 748
 749             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 750
 751             /* Update vectorial force */
 752             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 753             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 754             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 755
 756             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 757             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 758             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 759
 760             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 761
 762             /* Inner loop uses 315 flops */
 763         }
 764
 765         /* End of innermost loop */
 766
 767         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 768                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 769
 770         ggid                        = gid[iidx];
 771         /* Update potential energies */
 772         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 773
 774         /* Increment number of inner iterations */
 775         inneriter                  += j_index_end - j_index_start;
 776
 777         /* Outer loop uses 19 flops */
 778     }
 779
 780     /* Increment number of outer iterations */
 781     outeriter        += nri;
 782
 783     /* Update outer/inner flops */
 784
 785     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*315);
 786 }
 787 /*
 788  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 789  * Electrostatics interaction: ReactionField
 790  * VdW interaction:            None
 791  * Geometry:                   Water4-Water4
 792  * Calculate force/pot:        Force
 793  */
 794 void
 795 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_double
 796                     (t_nblist * gmx_restrict                nlist,
 797                      rvec * gmx_restrict                    xx,
 798                      rvec * gmx_restrict                    ff,
 799                      t_forcerec * gmx_restrict              fr,
 800                      t_mdatoms * gmx_restrict               mdatoms,
 801                      nb_kernel_data_t * gmx_restrict        kernel_data,
 802                      t_nrnb * gmx_restrict                  nrnb)
 803 {
 804     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 805      * just 0 for non-waters.
 806      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 807      * jnr indices corresponding to data put in the four positions in the SIMD register.
 808      */
 809     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 810     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 811     int              jnrA,jnrB;
 812     int              j_coord_offsetA,j_coord_offsetB;
 813     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 814     real             rcutoff_scalar;
 815     real             *shiftvec,*fshift,*x,*f;
 816     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 817     int              vdwioffset1;
 818     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 819     int              vdwioffset2;
 820     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 821     int              vdwioffset3;
 822     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 823     int              vdwjidx1A,vdwjidx1B;
 824     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 825     int              vdwjidx2A,vdwjidx2B;
 826     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 827     int              vdwjidx3A,vdwjidx3B;
 828     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 829     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 830     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 831     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 832     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 833     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 834     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 835     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 836     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 837     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 838     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 839     real             *charge;
 840     __m128d          dummy_mask,cutoff_mask;
 841     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 842     __m128d          one     = _mm_set1_pd(1.0);
 843     __m128d          two     = _mm_set1_pd(2.0);
 844     x                = xx[0];
 845     f                = ff[0];
 846
 847     nri              = nlist->nri;
 848     iinr             = nlist->iinr;
 849     jindex           = nlist->jindex;
 850     jjnr             = nlist->jjnr;
 851     shiftidx         = nlist->shift;
 852     gid              = nlist->gid;
 853     shiftvec         = fr->shift_vec[0];
 854     fshift           = fr->fshift[0];
 855     facel            = _mm_set1_pd(fr->epsfac);
 856     charge           = mdatoms->chargeA;
 857     krf              = _mm_set1_pd(fr->ic->k_rf);
 858     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 859     crf              = _mm_set1_pd(fr->ic->c_rf);
 860
 861     /* Setup water-specific parameters */
 862     inr              = nlist->iinr[0];
 863     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 864     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 865     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 866
 867     jq1              = _mm_set1_pd(charge[inr+1]);
 868     jq2              = _mm_set1_pd(charge[inr+2]);
 869     jq3              = _mm_set1_pd(charge[inr+3]);
 870     qq11             = _mm_mul_pd(iq1,jq1);
 871     qq12             = _mm_mul_pd(iq1,jq2);
 872     qq13             = _mm_mul_pd(iq1,jq3);
 873     qq21             = _mm_mul_pd(iq2,jq1);
 874     qq22             = _mm_mul_pd(iq2,jq2);
 875     qq23             = _mm_mul_pd(iq2,jq3);
 876     qq31             = _mm_mul_pd(iq3,jq1);
 877     qq32             = _mm_mul_pd(iq3,jq2);
 878     qq33             = _mm_mul_pd(iq3,jq3);
 879
 880     /* Avoid stupid compiler warnings */
 881     jnrA = jnrB = 0;
 882     j_coord_offsetA = 0;
 883     j_coord_offsetB = 0;
 884
 885     outeriter        = 0;
 886     inneriter        = 0;
 887
 888     /* Start outer loop over neighborlists */
 889     for(iidx=0; iidx<nri; iidx++)
 890     {
 891         /* Load shift vector for this list */
 892         i_shift_offset   = DIM*shiftidx[iidx];
 893
 894         /* Load limits for loop over neighbors */
 895         j_index_start    = jindex[iidx];
 896         j_index_end      = jindex[iidx+1];
 897
 898         /* Get outer coordinate index */
 899         inr              = iinr[iidx];
 900         i_coord_offset   = DIM*inr;
 901
 902         /* Load i particle coords and add shift vector */
 903         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 904                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 905
 906         fix1             = _mm_setzero_pd();
 907         fiy1             = _mm_setzero_pd();
 908         fiz1             = _mm_setzero_pd();
 909         fix2             = _mm_setzero_pd();
 910         fiy2             = _mm_setzero_pd();
 911         fiz2             = _mm_setzero_pd();
 912         fix3             = _mm_setzero_pd();
 913         fiy3             = _mm_setzero_pd();
 914         fiz3             = _mm_setzero_pd();
 915
 916         /* Start inner kernel loop */
 917         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 918         {
 919
 920             /* Get j neighbor index, and coordinate index */
 921             jnrA             = jjnr[jidx];
 922             jnrB             = jjnr[jidx+1];
 923             j_coord_offsetA  = DIM*jnrA;
 924             j_coord_offsetB  = DIM*jnrB;
 925
 926             /* load j atom coordinates */
 927             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 928                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 929
 930             /* Calculate displacement vector */
 931             dx11             = _mm_sub_pd(ix1,jx1);
 932             dy11             = _mm_sub_pd(iy1,jy1);
 933             dz11             = _mm_sub_pd(iz1,jz1);
 934             dx12             = _mm_sub_pd(ix1,jx2);
 935             dy12             = _mm_sub_pd(iy1,jy2);
 936             dz12             = _mm_sub_pd(iz1,jz2);
 937             dx13             = _mm_sub_pd(ix1,jx3);
 938             dy13             = _mm_sub_pd(iy1,jy3);
 939             dz13             = _mm_sub_pd(iz1,jz3);
 940             dx21             = _mm_sub_pd(ix2,jx1);
 941             dy21             = _mm_sub_pd(iy2,jy1);
 942             dz21             = _mm_sub_pd(iz2,jz1);
 943             dx22             = _mm_sub_pd(ix2,jx2);
 944             dy22             = _mm_sub_pd(iy2,jy2);
 945             dz22             = _mm_sub_pd(iz2,jz2);
 946             dx23             = _mm_sub_pd(ix2,jx3);
 947             dy23             = _mm_sub_pd(iy2,jy3);
 948             dz23             = _mm_sub_pd(iz2,jz3);
 949             dx31             = _mm_sub_pd(ix3,jx1);
 950             dy31             = _mm_sub_pd(iy3,jy1);
 951             dz31             = _mm_sub_pd(iz3,jz1);
 952             dx32             = _mm_sub_pd(ix3,jx2);
 953             dy32             = _mm_sub_pd(iy3,jy2);
 954             dz32             = _mm_sub_pd(iz3,jz2);
 955             dx33             = _mm_sub_pd(ix3,jx3);
 956             dy33             = _mm_sub_pd(iy3,jy3);
 957             dz33             = _mm_sub_pd(iz3,jz3);
 958
 959             /* Calculate squared distance and things based on it */
 960             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 961             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 962             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 963             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 964             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 965             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 966             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 967             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 968             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 969
 970             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 971             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 972             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 973             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 974             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 975             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 976             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 977             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 978             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 979
 980             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 981             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 982             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 983             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 984             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 985             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 986             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 987             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 988             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 989
 990             fjx1             = _mm_setzero_pd();
 991             fjy1             = _mm_setzero_pd();
 992             fjz1             = _mm_setzero_pd();
 993             fjx2             = _mm_setzero_pd();
 994             fjy2             = _mm_setzero_pd();
 995             fjz2             = _mm_setzero_pd();
 996             fjx3             = _mm_setzero_pd();
 997             fjy3             = _mm_setzero_pd();
 998             fjz3             = _mm_setzero_pd();
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             /* REACTION-FIELD ELECTROSTATICS */
1005             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1006
1007             fscal            = felec;
1008
1009             /* Update vectorial force */
1010             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1011             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1012             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1013
1014             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1015             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1016             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1024
1025             fscal            = felec;
1026
1027             /* Update vectorial force */
1028             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1029             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1030             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1031
1032             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1033             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1034             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1035
1036             /**************************
1037              * CALCULATE INTERACTIONS *
1038              **************************/
1039
1040             /* REACTION-FIELD ELECTROSTATICS */
1041             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1042
1043             fscal            = felec;
1044
1045             /* Update vectorial force */
1046             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1047             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1048             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1049
1050             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1051             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1052             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             /* REACTION-FIELD ELECTROSTATICS */
1059             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1060
1061             fscal            = felec;
1062
1063             /* Update vectorial force */
1064             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1065             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1066             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1067
1068             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1069             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1070             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             /* REACTION-FIELD ELECTROSTATICS */
1077             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1078
1079             fscal            = felec;
1080
1081             /* Update vectorial force */
1082             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1083             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1084             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1085
1086             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1087             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1088             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1089
1090             /**************************
1091              * CALCULATE INTERACTIONS *
1092              **************************/
1093
1094             /* REACTION-FIELD ELECTROSTATICS */
1095             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1096
1097             fscal            = felec;
1098
1099             /* Update vectorial force */
1100             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1101             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1102             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1103
1104             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1105             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1106             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             /* REACTION-FIELD ELECTROSTATICS */
1113             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1114
1115             fscal            = felec;
1116
1117             /* Update vectorial force */
1118             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1119             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1120             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1121
1122             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1123             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1124             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             /* REACTION-FIELD ELECTROSTATICS */
1131             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1132
1133             fscal            = felec;
1134
1135             /* Update vectorial force */
1136             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1137             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1138             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1139
1140             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1141             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1142             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1143
1144             /**************************
1145              * CALCULATE INTERACTIONS *
1146              **************************/
1147
1148             /* REACTION-FIELD ELECTROSTATICS */
1149             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1150
1151             fscal            = felec;
1152
1153             /* Update vectorial force */
1154             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1155             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1156             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1157
1158             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1159             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1160             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1161
1162             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);
1163
1164             /* Inner loop uses 270 flops */
1165         }
1166
1167         if(jidx<j_index_end)
1168         {
1169
1170             jnrA             = jjnr[jidx];
1171             j_coord_offsetA  = DIM*jnrA;
1172
1173             /* load j atom coordinates */
1174             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1175                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1176
1177             /* Calculate displacement vector */
1178             dx11             = _mm_sub_pd(ix1,jx1);
1179             dy11             = _mm_sub_pd(iy1,jy1);
1180             dz11             = _mm_sub_pd(iz1,jz1);
1181             dx12             = _mm_sub_pd(ix1,jx2);
1182             dy12             = _mm_sub_pd(iy1,jy2);
1183             dz12             = _mm_sub_pd(iz1,jz2);
1184             dx13             = _mm_sub_pd(ix1,jx3);
1185             dy13             = _mm_sub_pd(iy1,jy3);
1186             dz13             = _mm_sub_pd(iz1,jz3);
1187             dx21             = _mm_sub_pd(ix2,jx1);
1188             dy21             = _mm_sub_pd(iy2,jy1);
1189             dz21             = _mm_sub_pd(iz2,jz1);
1190             dx22             = _mm_sub_pd(ix2,jx2);
1191             dy22             = _mm_sub_pd(iy2,jy2);
1192             dz22             = _mm_sub_pd(iz2,jz2);
1193             dx23             = _mm_sub_pd(ix2,jx3);
1194             dy23             = _mm_sub_pd(iy2,jy3);
1195             dz23             = _mm_sub_pd(iz2,jz3);
1196             dx31             = _mm_sub_pd(ix3,jx1);
1197             dy31             = _mm_sub_pd(iy3,jy1);
1198             dz31             = _mm_sub_pd(iz3,jz1);
1199             dx32             = _mm_sub_pd(ix3,jx2);
1200             dy32             = _mm_sub_pd(iy3,jy2);
1201             dz32             = _mm_sub_pd(iz3,jz2);
1202             dx33             = _mm_sub_pd(ix3,jx3);
1203             dy33             = _mm_sub_pd(iy3,jy3);
1204             dz33             = _mm_sub_pd(iz3,jz3);
1205
1206             /* Calculate squared distance and things based on it */
1207             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1208             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1209             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1210             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1211             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1212             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1213             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1214             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1215             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1216
1217             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1218             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1219             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1220             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1221             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1222             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1223             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1224             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1225             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1226
1227             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1228             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1229             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1230             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1231             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1232             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1233             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1234             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1235             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1236
1237             fjx1             = _mm_setzero_pd();
1238             fjy1             = _mm_setzero_pd();
1239             fjz1             = _mm_setzero_pd();
1240             fjx2             = _mm_setzero_pd();
1241             fjy2             = _mm_setzero_pd();
1242             fjz2             = _mm_setzero_pd();
1243             fjx3             = _mm_setzero_pd();
1244             fjy3             = _mm_setzero_pd();
1245             fjz3             = _mm_setzero_pd();
1246
1247             /**************************
1248              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             /* REACTION-FIELD ELECTROSTATICS */
1252             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1253
1254             fscal            = felec;
1255
1256             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1257
1258             /* Update vectorial force */
1259             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1260             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1261             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1262
1263             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1264             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1265             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1266
1267             /**************************
1268              * CALCULATE INTERACTIONS *
1269              **************************/
1270
1271             /* REACTION-FIELD ELECTROSTATICS */
1272             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1273
1274             fscal            = felec;
1275
1276             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1277
1278             /* Update vectorial force */
1279             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1280             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1281             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1282
1283             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1284             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1285             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1286
1287             /**************************
1288              * CALCULATE INTERACTIONS *
1289              **************************/
1290
1291             /* REACTION-FIELD ELECTROSTATICS */
1292             felec            = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1293
1294             fscal            = felec;
1295
1296             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1297
1298             /* Update vectorial force */
1299             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1300             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1301             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1302
1303             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1304             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1305             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1306
1307             /**************************
1308              * CALCULATE INTERACTIONS *
1309              **************************/
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1313
1314             fscal            = felec;
1315
1316             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1317
1318             /* Update vectorial force */
1319             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1320             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1321             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1322
1323             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1324             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1325             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1326
1327             /**************************
1328              * CALCULATE INTERACTIONS *
1329              **************************/
1330
1331             /* REACTION-FIELD ELECTROSTATICS */
1332             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1333
1334             fscal            = felec;
1335
1336             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1337
1338             /* Update vectorial force */
1339             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1340             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1341             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1342
1343             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1344             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1345             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1346
1347             /**************************
1348              * CALCULATE INTERACTIONS *
1349              **************************/
1350
1351             /* REACTION-FIELD ELECTROSTATICS */
1352             felec            = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1353
1354             fscal            = felec;
1355
1356             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1357
1358             /* Update vectorial force */
1359             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1360             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1361             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1362
1363             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1364             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1365             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1366
1367             /**************************
1368              * CALCULATE INTERACTIONS *
1369              **************************/
1370
1371             /* REACTION-FIELD ELECTROSTATICS */
1372             felec            = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1373
1374             fscal            = felec;
1375
1376             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1377
1378             /* Update vectorial force */
1379             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1380             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1381             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1382
1383             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1384             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1385             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1386
1387             /**************************
1388              * CALCULATE INTERACTIONS *
1389              **************************/
1390
1391             /* REACTION-FIELD ELECTROSTATICS */
1392             felec            = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1393
1394             fscal            = felec;
1395
1396             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1397
1398             /* Update vectorial force */
1399             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1400             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1401             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1402
1403             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1404             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1405             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1406
1407             /**************************
1408              * CALCULATE INTERACTIONS *
1409              **************************/
1410
1411             /* REACTION-FIELD ELECTROSTATICS */
1412             felec            = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1413
1414             fscal            = felec;
1415
1416             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1417
1418             /* Update vectorial force */
1419             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1420             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1421             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1422
1423             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1424             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1425             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1426
1427             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1428
1429             /* Inner loop uses 270 flops */
1430         }
1431
1432         /* End of innermost loop */
1433
1434         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1435                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1436
1437         /* Increment number of inner iterations */
1438         inneriter                  += j_index_end - j_index_start;
1439
1440         /* Outer loop uses 18 flops */
1441     }
1442
1443     /* Increment number of outer iterations */
1444     outeriter        += nri;
1445
1446     /* Update outer/inner flops */
1447
1448     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
1449 }