src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse2_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse2_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              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  84     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  85     __m128d          dummy_mask,cutoff_mask;
  86     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  87     __m128d          one     = _mm_set1_pd(1.0);
  88     __m128d          two     = _mm_set1_pd(2.0);
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = _mm_set1_pd(fr->epsfac);
 101     charge           = mdatoms->chargeA;
 102     krf              = _mm_set1_pd(fr->ic->k_rf);
 103     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 104     crf              = _mm_set1_pd(fr->ic->c_rf);
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+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     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 117     rcutoff_scalar   = fr->rcoulomb;
 118     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 119     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 120
 121     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 122     rvdw             = _mm_set1_pd(fr->rvdw);
 123
 124     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 148                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 149
 150         fix0             = _mm_setzero_pd();
 151         fiy0             = _mm_setzero_pd();
 152         fiz0             = _mm_setzero_pd();
 153         fix1             = _mm_setzero_pd();
 154         fiy1             = _mm_setzero_pd();
 155         fiz1             = _mm_setzero_pd();
 156         fix2             = _mm_setzero_pd();
 157         fiy2             = _mm_setzero_pd();
 158         fiz2             = _mm_setzero_pd();
 159
 160         /* Reset potential sums */
 161         velecsum         = _mm_setzero_pd();
 162         vvdwsum          = _mm_setzero_pd();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173
 174             /* load j atom coordinates */
 175             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 176                                               &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _mm_sub_pd(ix0,jx0);
 180             dy00             = _mm_sub_pd(iy0,jy0);
 181             dz00             = _mm_sub_pd(iz0,jz0);
 182             dx10             = _mm_sub_pd(ix1,jx0);
 183             dy10             = _mm_sub_pd(iy1,jy0);
 184             dz10             = _mm_sub_pd(iz1,jz0);
 185             dx20             = _mm_sub_pd(ix2,jx0);
 186             dy20             = _mm_sub_pd(iy2,jy0);
 187             dz20             = _mm_sub_pd(iz2,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 191             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 192             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 193
 194             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 195             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 196             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 197
 198             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 199             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 200             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 204             vdwjidx0A        = 2*vdwtype[jnrA+0];
 205             vdwjidx0B        = 2*vdwtype[jnrB+0];
 206
 207             fjx0             = _mm_setzero_pd();
 208             fjy0             = _mm_setzero_pd();
 209             fjz0             = _mm_setzero_pd();
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             if (gmx_mm_any_lt(rsq00,rcutoff2))
 216             {
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _mm_mul_pd(iq0,jq0);
 220             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 221                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 222
 223             /* REACTION-FIELD ELECTROSTATICS */
 224             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 225             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 226
 227             /* LENNARD-JONES DISPERSION/REPULSION */
 228
 229             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 230             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 231             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 232             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 233                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 234             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 235
 236             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 237
 238             /* Update potential sum for this i atom from the interaction with this j atom. */
 239             velec            = _mm_and_pd(velec,cutoff_mask);
 240             velecsum         = _mm_add_pd(velecsum,velec);
 241             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 242             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 243
 244             fscal            = _mm_add_pd(felec,fvdw);
 245
 246             fscal            = _mm_and_pd(fscal,cutoff_mask);
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = _mm_mul_pd(fscal,dx00);
 250             ty               = _mm_mul_pd(fscal,dy00);
 251             tz               = _mm_mul_pd(fscal,dz00);
 252
 253             /* Update vectorial force */
 254             fix0             = _mm_add_pd(fix0,tx);
 255             fiy0             = _mm_add_pd(fiy0,ty);
 256             fiz0             = _mm_add_pd(fiz0,tz);
 257
 258             fjx0             = _mm_add_pd(fjx0,tx);
 259             fjy0             = _mm_add_pd(fjy0,ty);
 260             fjz0             = _mm_add_pd(fjz0,tz);
 261
 262             }
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             if (gmx_mm_any_lt(rsq10,rcutoff2))
 269             {
 270
 271             /* Compute parameters for interactions between i and j atoms */
 272             qq10             = _mm_mul_pd(iq1,jq0);
 273
 274             /* REACTION-FIELD ELECTROSTATICS */
 275             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 276             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 277
 278             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velec            = _mm_and_pd(velec,cutoff_mask);
 282             velecsum         = _mm_add_pd(velecsum,velec);
 283
 284             fscal            = felec;
 285
 286             fscal            = _mm_and_pd(fscal,cutoff_mask);
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = _mm_mul_pd(fscal,dx10);
 290             ty               = _mm_mul_pd(fscal,dy10);
 291             tz               = _mm_mul_pd(fscal,dz10);
 292
 293             /* Update vectorial force */
 294             fix1             = _mm_add_pd(fix1,tx);
 295             fiy1             = _mm_add_pd(fiy1,ty);
 296             fiz1             = _mm_add_pd(fiz1,tz);
 297
 298             fjx0             = _mm_add_pd(fjx0,tx);
 299             fjy0             = _mm_add_pd(fjy0,ty);
 300             fjz0             = _mm_add_pd(fjz0,tz);
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_mm_any_lt(rsq20,rcutoff2))
 309             {
 310
 311             /* Compute parameters for interactions between i and j atoms */
 312             qq20             = _mm_mul_pd(iq2,jq0);
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 316             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 317
 318             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velec            = _mm_and_pd(velec,cutoff_mask);
 322             velecsum         = _mm_add_pd(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             fscal            = _mm_and_pd(fscal,cutoff_mask);
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = _mm_mul_pd(fscal,dx20);
 330             ty               = _mm_mul_pd(fscal,dy20);
 331             tz               = _mm_mul_pd(fscal,dz20);
 332
 333             /* Update vectorial force */
 334             fix2             = _mm_add_pd(fix2,tx);
 335             fiy2             = _mm_add_pd(fiy2,ty);
 336             fiz2             = _mm_add_pd(fiz2,tz);
 337
 338             fjx0             = _mm_add_pd(fjx0,tx);
 339             fjy0             = _mm_add_pd(fjy0,ty);
 340             fjz0             = _mm_add_pd(fjz0,tz);
 341
 342             }
 343
 344             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 345
 346             /* Inner loop uses 129 flops */
 347         }
 348
 349         if(jidx<j_index_end)
 350         {
 351
 352             jnrA             = jjnr[jidx];
 353             j_coord_offsetA  = DIM*jnrA;
 354
 355             /* load j atom coordinates */
 356             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 357                                               &jx0,&jy0,&jz0);
 358
 359             /* Calculate displacement vector */
 360             dx00             = _mm_sub_pd(ix0,jx0);
 361             dy00             = _mm_sub_pd(iy0,jy0);
 362             dz00             = _mm_sub_pd(iz0,jz0);
 363             dx10             = _mm_sub_pd(ix1,jx0);
 364             dy10             = _mm_sub_pd(iy1,jy0);
 365             dz10             = _mm_sub_pd(iz1,jz0);
 366             dx20             = _mm_sub_pd(ix2,jx0);
 367             dy20             = _mm_sub_pd(iy2,jy0);
 368             dz20             = _mm_sub_pd(iz2,jz0);
 369
 370             /* Calculate squared distance and things based on it */
 371             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 372             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 373             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 374
 375             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 376             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 377             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 378
 379             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 380             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 381             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 382
 383             /* Load parameters for j particles */
 384             jq0              = _mm_load_sd(charge+jnrA+0);
 385             vdwjidx0A        = 2*vdwtype[jnrA+0];
 386
 387             fjx0             = _mm_setzero_pd();
 388             fjy0             = _mm_setzero_pd();
 389             fjz0             = _mm_setzero_pd();
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (gmx_mm_any_lt(rsq00,rcutoff2))
 396             {
 397
 398             /* Compute parameters for interactions between i and j atoms */
 399             qq00             = _mm_mul_pd(iq0,jq0);
 400             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 404             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 405
 406             /* LENNARD-JONES DISPERSION/REPULSION */
 407
 408             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 409             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 410             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 411             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 412                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 413             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 414
 415             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm_and_pd(velec,cutoff_mask);
 419             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 420             velecsum         = _mm_add_pd(velecsum,velec);
 421             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 422             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 423             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 424
 425             fscal            = _mm_add_pd(felec,fvdw);
 426
 427             fscal            = _mm_and_pd(fscal,cutoff_mask);
 428
 429             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm_mul_pd(fscal,dx00);
 433             ty               = _mm_mul_pd(fscal,dy00);
 434             tz               = _mm_mul_pd(fscal,dz00);
 435
 436             /* Update vectorial force */
 437             fix0             = _mm_add_pd(fix0,tx);
 438             fiy0             = _mm_add_pd(fiy0,ty);
 439             fiz0             = _mm_add_pd(fiz0,tz);
 440
 441             fjx0             = _mm_add_pd(fjx0,tx);
 442             fjy0             = _mm_add_pd(fjy0,ty);
 443             fjz0             = _mm_add_pd(fjz0,tz);
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (gmx_mm_any_lt(rsq10,rcutoff2))
 452             {
 453
 454             /* Compute parameters for interactions between i and j atoms */
 455             qq10             = _mm_mul_pd(iq1,jq0);
 456
 457             /* REACTION-FIELD ELECTROSTATICS */
 458             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 459             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 460
 461             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 462
 463             /* Update potential sum for this i atom from the interaction with this j atom. */
 464             velec            = _mm_and_pd(velec,cutoff_mask);
 465             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 466             velecsum         = _mm_add_pd(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm_and_pd(fscal,cutoff_mask);
 471
 472             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm_mul_pd(fscal,dx10);
 476             ty               = _mm_mul_pd(fscal,dy10);
 477             tz               = _mm_mul_pd(fscal,dz10);
 478
 479             /* Update vectorial force */
 480             fix1             = _mm_add_pd(fix1,tx);
 481             fiy1             = _mm_add_pd(fiy1,ty);
 482             fiz1             = _mm_add_pd(fiz1,tz);
 483
 484             fjx0             = _mm_add_pd(fjx0,tx);
 485             fjy0             = _mm_add_pd(fjy0,ty);
 486             fjz0             = _mm_add_pd(fjz0,tz);
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_mm_any_lt(rsq20,rcutoff2))
 495             {
 496
 497             /* Compute parameters for interactions between i and j atoms */
 498             qq20             = _mm_mul_pd(iq2,jq0);
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 502             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 503
 504             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 505
 506             /* Update potential sum for this i atom from the interaction with this j atom. */
 507             velec            = _mm_and_pd(velec,cutoff_mask);
 508             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 509             velecsum         = _mm_add_pd(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             fscal            = _mm_and_pd(fscal,cutoff_mask);
 514
 515             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_pd(fscal,dx20);
 519             ty               = _mm_mul_pd(fscal,dy20);
 520             tz               = _mm_mul_pd(fscal,dz20);
 521
 522             /* Update vectorial force */
 523             fix2             = _mm_add_pd(fix2,tx);
 524             fiy2             = _mm_add_pd(fiy2,ty);
 525             fiz2             = _mm_add_pd(fiz2,tz);
 526
 527             fjx0             = _mm_add_pd(fjx0,tx);
 528             fjy0             = _mm_add_pd(fjy0,ty);
 529             fjz0             = _mm_add_pd(fjz0,tz);
 530
 531             }
 532
 533             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 534
 535             /* Inner loop uses 129 flops */
 536         }
 537
 538         /* End of innermost loop */
 539
 540         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 541                                               f+i_coord_offset,fshift+i_shift_offset);
 542
 543         ggid                        = gid[iidx];
 544         /* Update potential energies */
 545         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 546         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 547
 548         /* Increment number of inner iterations */
 549         inneriter                  += j_index_end - j_index_start;
 550
 551         /* Outer loop uses 20 flops */
 552     }
 553
 554     /* Increment number of outer iterations */
 555     outeriter        += nri;
 556
 557     /* Update outer/inner flops */
 558
 559     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
 560 }
 561 /*
 562  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse2_double
 563  * Electrostatics interaction: ReactionField
 564  * VdW interaction:            LennardJones
 565  * Geometry:                   Water3-Particle
 566  * Calculate force/pot:        Force
 567  */
 568 void
 569 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse2_double
 570                     (t_nblist * gmx_restrict                nlist,
 571                      rvec * gmx_restrict                    xx,
 572                      rvec * gmx_restrict                    ff,
 573                      t_forcerec * gmx_restrict              fr,
 574                      t_mdatoms * gmx_restrict               mdatoms,
 575                      nb_kernel_data_t * gmx_restrict        kernel_data,
 576                      t_nrnb * gmx_restrict                  nrnb)
 577 {
 578     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 579      * just 0 for non-waters.
 580      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 581      * jnr indices corresponding to data put in the four positions in the SIMD register.
 582      */
 583     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 584     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 585     int              jnrA,jnrB;
 586     int              j_coord_offsetA,j_coord_offsetB;
 587     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 588     real             rcutoff_scalar;
 589     real             *shiftvec,*fshift,*x,*f;
 590     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 591     int              vdwioffset0;
 592     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 593     int              vdwioffset1;
 594     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 595     int              vdwioffset2;
 596     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 597     int              vdwjidx0A,vdwjidx0B;
 598     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 599     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 600     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 601     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 602     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 603     real             *charge;
 604     int              nvdwtype;
 605     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 606     int              *vdwtype;
 607     real             *vdwparam;
 608     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 609     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 610     __m128d          dummy_mask,cutoff_mask;
 611     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 612     __m128d          one     = _mm_set1_pd(1.0);
 613     __m128d          two     = _mm_set1_pd(2.0);
 614     x                = xx[0];
 615     f                = ff[0];
 616
 617     nri              = nlist->nri;
 618     iinr             = nlist->iinr;
 619     jindex           = nlist->jindex;
 620     jjnr             = nlist->jjnr;
 621     shiftidx         = nlist->shift;
 622     gid              = nlist->gid;
 623     shiftvec         = fr->shift_vec[0];
 624     fshift           = fr->fshift[0];
 625     facel            = _mm_set1_pd(fr->epsfac);
 626     charge           = mdatoms->chargeA;
 627     krf              = _mm_set1_pd(fr->ic->k_rf);
 628     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 629     crf              = _mm_set1_pd(fr->ic->c_rf);
 630     nvdwtype         = fr->ntype;
 631     vdwparam         = fr->nbfp;
 632     vdwtype          = mdatoms->typeA;
 633
 634     /* Setup water-specific parameters */
 635     inr              = nlist->iinr[0];
 636     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 637     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 638     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 639     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 640
 641     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 642     rcutoff_scalar   = fr->rcoulomb;
 643     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 644     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 645
 646     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 647     rvdw             = _mm_set1_pd(fr->rvdw);
 648
 649     /* Avoid stupid compiler warnings */
 650     jnrA = jnrB = 0;
 651     j_coord_offsetA = 0;
 652     j_coord_offsetB = 0;
 653
 654     outeriter        = 0;
 655     inneriter        = 0;
 656
 657     /* Start outer loop over neighborlists */
 658     for(iidx=0; iidx<nri; iidx++)
 659     {
 660         /* Load shift vector for this list */
 661         i_shift_offset   = DIM*shiftidx[iidx];
 662
 663         /* Load limits for loop over neighbors */
 664         j_index_start    = jindex[iidx];
 665         j_index_end      = jindex[iidx+1];
 666
 667         /* Get outer coordinate index */
 668         inr              = iinr[iidx];
 669         i_coord_offset   = DIM*inr;
 670
 671         /* Load i particle coords and add shift vector */
 672         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 673                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 674
 675         fix0             = _mm_setzero_pd();
 676         fiy0             = _mm_setzero_pd();
 677         fiz0             = _mm_setzero_pd();
 678         fix1             = _mm_setzero_pd();
 679         fiy1             = _mm_setzero_pd();
 680         fiz1             = _mm_setzero_pd();
 681         fix2             = _mm_setzero_pd();
 682         fiy2             = _mm_setzero_pd();
 683         fiz2             = _mm_setzero_pd();
 684
 685         /* Start inner kernel loop */
 686         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 687         {
 688
 689             /* Get j neighbor index, and coordinate index */
 690             jnrA             = jjnr[jidx];
 691             jnrB             = jjnr[jidx+1];
 692             j_coord_offsetA  = DIM*jnrA;
 693             j_coord_offsetB  = DIM*jnrB;
 694
 695             /* load j atom coordinates */
 696             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 697                                               &jx0,&jy0,&jz0);
 698
 699             /* Calculate displacement vector */
 700             dx00             = _mm_sub_pd(ix0,jx0);
 701             dy00             = _mm_sub_pd(iy0,jy0);
 702             dz00             = _mm_sub_pd(iz0,jz0);
 703             dx10             = _mm_sub_pd(ix1,jx0);
 704             dy10             = _mm_sub_pd(iy1,jy0);
 705             dz10             = _mm_sub_pd(iz1,jz0);
 706             dx20             = _mm_sub_pd(ix2,jx0);
 707             dy20             = _mm_sub_pd(iy2,jy0);
 708             dz20             = _mm_sub_pd(iz2,jz0);
 709
 710             /* Calculate squared distance and things based on it */
 711             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 712             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 713             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 714
 715             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 716             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 717             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 718
 719             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 720             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 721             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 722
 723             /* Load parameters for j particles */
 724             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 725             vdwjidx0A        = 2*vdwtype[jnrA+0];
 726             vdwjidx0B        = 2*vdwtype[jnrB+0];
 727
 728             fjx0             = _mm_setzero_pd();
 729             fjy0             = _mm_setzero_pd();
 730             fjz0             = _mm_setzero_pd();
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             if (gmx_mm_any_lt(rsq00,rcutoff2))
 737             {
 738
 739             /* Compute parameters for interactions between i and j atoms */
 740             qq00             = _mm_mul_pd(iq0,jq0);
 741             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 742                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 743
 744             /* REACTION-FIELD ELECTROSTATICS */
 745             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 746
 747             /* LENNARD-JONES DISPERSION/REPULSION */
 748
 749             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 750             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 751
 752             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 753
 754             fscal            = _mm_add_pd(felec,fvdw);
 755
 756             fscal            = _mm_and_pd(fscal,cutoff_mask);
 757
 758             /* Calculate temporary vectorial force */
 759             tx               = _mm_mul_pd(fscal,dx00);
 760             ty               = _mm_mul_pd(fscal,dy00);
 761             tz               = _mm_mul_pd(fscal,dz00);
 762
 763             /* Update vectorial force */
 764             fix0             = _mm_add_pd(fix0,tx);
 765             fiy0             = _mm_add_pd(fiy0,ty);
 766             fiz0             = _mm_add_pd(fiz0,tz);
 767
 768             fjx0             = _mm_add_pd(fjx0,tx);
 769             fjy0             = _mm_add_pd(fjy0,ty);
 770             fjz0             = _mm_add_pd(fjz0,tz);
 771
 772             }
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             if (gmx_mm_any_lt(rsq10,rcutoff2))
 779             {
 780
 781             /* Compute parameters for interactions between i and j atoms */
 782             qq10             = _mm_mul_pd(iq1,jq0);
 783
 784             /* REACTION-FIELD ELECTROSTATICS */
 785             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 786
 787             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 788
 789             fscal            = felec;
 790
 791             fscal            = _mm_and_pd(fscal,cutoff_mask);
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = _mm_mul_pd(fscal,dx10);
 795             ty               = _mm_mul_pd(fscal,dy10);
 796             tz               = _mm_mul_pd(fscal,dz10);
 797
 798             /* Update vectorial force */
 799             fix1             = _mm_add_pd(fix1,tx);
 800             fiy1             = _mm_add_pd(fiy1,ty);
 801             fiz1             = _mm_add_pd(fiz1,tz);
 802
 803             fjx0             = _mm_add_pd(fjx0,tx);
 804             fjy0             = _mm_add_pd(fjy0,ty);
 805             fjz0             = _mm_add_pd(fjz0,tz);
 806
 807             }
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             if (gmx_mm_any_lt(rsq20,rcutoff2))
 814             {
 815
 816             /* Compute parameters for interactions between i and j atoms */
 817             qq20             = _mm_mul_pd(iq2,jq0);
 818
 819             /* REACTION-FIELD ELECTROSTATICS */
 820             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 821
 822             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 823
 824             fscal            = felec;
 825
 826             fscal            = _mm_and_pd(fscal,cutoff_mask);
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm_mul_pd(fscal,dx20);
 830             ty               = _mm_mul_pd(fscal,dy20);
 831             tz               = _mm_mul_pd(fscal,dz20);
 832
 833             /* Update vectorial force */
 834             fix2             = _mm_add_pd(fix2,tx);
 835             fiy2             = _mm_add_pd(fiy2,ty);
 836             fiz2             = _mm_add_pd(fiz2,tz);
 837
 838             fjx0             = _mm_add_pd(fjx0,tx);
 839             fjy0             = _mm_add_pd(fjy0,ty);
 840             fjz0             = _mm_add_pd(fjz0,tz);
 841
 842             }
 843
 844             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 845
 846             /* Inner loop uses 100 flops */
 847         }
 848
 849         if(jidx<j_index_end)
 850         {
 851
 852             jnrA             = jjnr[jidx];
 853             j_coord_offsetA  = DIM*jnrA;
 854
 855             /* load j atom coordinates */
 856             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 857                                               &jx0,&jy0,&jz0);
 858
 859             /* Calculate displacement vector */
 860             dx00             = _mm_sub_pd(ix0,jx0);
 861             dy00             = _mm_sub_pd(iy0,jy0);
 862             dz00             = _mm_sub_pd(iz0,jz0);
 863             dx10             = _mm_sub_pd(ix1,jx0);
 864             dy10             = _mm_sub_pd(iy1,jy0);
 865             dz10             = _mm_sub_pd(iz1,jz0);
 866             dx20             = _mm_sub_pd(ix2,jx0);
 867             dy20             = _mm_sub_pd(iy2,jy0);
 868             dz20             = _mm_sub_pd(iz2,jz0);
 869
 870             /* Calculate squared distance and things based on it */
 871             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 872             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 873             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 874
 875             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 876             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 877             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 878
 879             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 880             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 881             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 882
 883             /* Load parameters for j particles */
 884             jq0              = _mm_load_sd(charge+jnrA+0);
 885             vdwjidx0A        = 2*vdwtype[jnrA+0];
 886
 887             fjx0             = _mm_setzero_pd();
 888             fjy0             = _mm_setzero_pd();
 889             fjz0             = _mm_setzero_pd();
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             if (gmx_mm_any_lt(rsq00,rcutoff2))
 896             {
 897
 898             /* Compute parameters for interactions between i and j atoms */
 899             qq00             = _mm_mul_pd(iq0,jq0);
 900             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 904
 905             /* LENNARD-JONES DISPERSION/REPULSION */
 906
 907             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 908             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 909
 910             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 911
 912             fscal            = _mm_add_pd(felec,fvdw);
 913
 914             fscal            = _mm_and_pd(fscal,cutoff_mask);
 915
 916             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = _mm_mul_pd(fscal,dx00);
 920             ty               = _mm_mul_pd(fscal,dy00);
 921             tz               = _mm_mul_pd(fscal,dz00);
 922
 923             /* Update vectorial force */
 924             fix0             = _mm_add_pd(fix0,tx);
 925             fiy0             = _mm_add_pd(fiy0,ty);
 926             fiz0             = _mm_add_pd(fiz0,tz);
 927
 928             fjx0             = _mm_add_pd(fjx0,tx);
 929             fjy0             = _mm_add_pd(fjy0,ty);
 930             fjz0             = _mm_add_pd(fjz0,tz);
 931
 932             }
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             if (gmx_mm_any_lt(rsq10,rcutoff2))
 939             {
 940
 941             /* Compute parameters for interactions between i and j atoms */
 942             qq10             = _mm_mul_pd(iq1,jq0);
 943
 944             /* REACTION-FIELD ELECTROSTATICS */
 945             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 946
 947             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_and_pd(fscal,cutoff_mask);
 952
 953             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm_mul_pd(fscal,dx10);
 957             ty               = _mm_mul_pd(fscal,dy10);
 958             tz               = _mm_mul_pd(fscal,dz10);
 959
 960             /* Update vectorial force */
 961             fix1             = _mm_add_pd(fix1,tx);
 962             fiy1             = _mm_add_pd(fiy1,ty);
 963             fiz1             = _mm_add_pd(fiz1,tz);
 964
 965             fjx0             = _mm_add_pd(fjx0,tx);
 966             fjy0             = _mm_add_pd(fjy0,ty);
 967             fjz0             = _mm_add_pd(fjz0,tz);
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (gmx_mm_any_lt(rsq20,rcutoff2))
 976             {
 977
 978             /* Compute parameters for interactions between i and j atoms */
 979             qq20             = _mm_mul_pd(iq2,jq0);
 980
 981             /* REACTION-FIELD ELECTROSTATICS */
 982             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 983
 984             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 985
 986             fscal            = felec;
 987
 988             fscal            = _mm_and_pd(fscal,cutoff_mask);
 989
 990             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 991
 992             /* Calculate temporary vectorial force */
 993             tx               = _mm_mul_pd(fscal,dx20);
 994             ty               = _mm_mul_pd(fscal,dy20);
 995             tz               = _mm_mul_pd(fscal,dz20);
 996
 997             /* Update vectorial force */
 998             fix2             = _mm_add_pd(fix2,tx);
 999             fiy2             = _mm_add_pd(fiy2,ty);
1000             fiz2             = _mm_add_pd(fiz2,tz);
1001
1002             fjx0             = _mm_add_pd(fjx0,tx);
1003             fjy0             = _mm_add_pd(fjy0,ty);
1004             fjz0             = _mm_add_pd(fjz0,tz);
1005
1006             }
1007
1008             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1009
1010             /* Inner loop uses 100 flops */
1011         }
1012
1013         /* End of innermost loop */
1014
1015         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1016                                               f+i_coord_offset,fshift+i_shift_offset);
1017
1018         /* Increment number of inner iterations */
1019         inneriter                  += j_index_end - j_index_start;
1020
1021         /* Outer loop uses 18 flops */
1022     }
1023
1024     /* Increment number of outer iterations */
1025     outeriter        += nri;
1026
1027     /* Update outer/inner flops */
1028
1029     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);
1030 }