src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->ic->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm_set1_pd(fr->ic->k_rf);
 119     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 120     crf              = _mm_set1_pd(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 128     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 129     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 156                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 157
 158         fix0             = _mm_setzero_pd();
 159         fiy0             = _mm_setzero_pd();
 160         fiz0             = _mm_setzero_pd();
 161         fix1             = _mm_setzero_pd();
 162         fiy1             = _mm_setzero_pd();
 163         fiz1             = _mm_setzero_pd();
 164         fix2             = _mm_setzero_pd();
 165         fiy2             = _mm_setzero_pd();
 166         fiz2             = _mm_setzero_pd();
 167         fix3             = _mm_setzero_pd();
 168         fiy3             = _mm_setzero_pd();
 169         fiz3             = _mm_setzero_pd();
 170
 171         /* Reset potential sums */
 172         velecsum         = _mm_setzero_pd();
 173         vvdwsum          = _mm_setzero_pd();
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 177         {
 178
 179             /* Get j neighbor index, and coordinate index */
 180             jnrA             = jjnr[jidx];
 181             jnrB             = jjnr[jidx+1];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184
 185             /* load j atom coordinates */
 186             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm_sub_pd(ix0,jx0);
 191             dy00             = _mm_sub_pd(iy0,jy0);
 192             dz00             = _mm_sub_pd(iz0,jz0);
 193             dx10             = _mm_sub_pd(ix1,jx0);
 194             dy10             = _mm_sub_pd(iy1,jy0);
 195             dz10             = _mm_sub_pd(iz1,jz0);
 196             dx20             = _mm_sub_pd(ix2,jx0);
 197             dy20             = _mm_sub_pd(iy2,jy0);
 198             dz20             = _mm_sub_pd(iz2,jz0);
 199             dx30             = _mm_sub_pd(ix3,jx0);
 200             dy30             = _mm_sub_pd(iy3,jy0);
 201             dz30             = _mm_sub_pd(iz3,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 205             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 206             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 207             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 208
 209             rinv10           = sse2_invsqrt_d(rsq10);
 210             rinv20           = sse2_invsqrt_d(rsq20);
 211             rinv30           = sse2_invsqrt_d(rsq30);
 212
 213             rinvsq00         = sse2_inv_d(rsq00);
 214             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 215             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 216             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 217
 218             /* Load parameters for j particles */
 219             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222
 223             fjx0             = _mm_setzero_pd();
 224             fjy0             = _mm_setzero_pd();
 225             fjz0             = _mm_setzero_pd();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             /* Compute parameters for interactions between i and j atoms */
 232             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 233                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 234
 235             /* LENNARD-JONES DISPERSION/REPULSION */
 236
 237             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 238             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 239             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 240             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 241             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 242
 243             /* Update potential sum for this i atom from the interaction with this j atom. */
 244             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 245
 246             fscal            = fvdw;
 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              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             qq10             = _mm_mul_pd(iq1,jq0);
 268
 269             /* REACTION-FIELD ELECTROSTATICS */
 270             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 271             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velecsum         = _mm_add_pd(velecsum,velec);
 275
 276             fscal            = felec;
 277
 278             /* Calculate temporary vectorial force */
 279             tx               = _mm_mul_pd(fscal,dx10);
 280             ty               = _mm_mul_pd(fscal,dy10);
 281             tz               = _mm_mul_pd(fscal,dz10);
 282
 283             /* Update vectorial force */
 284             fix1             = _mm_add_pd(fix1,tx);
 285             fiy1             = _mm_add_pd(fiy1,ty);
 286             fiz1             = _mm_add_pd(fiz1,tz);
 287
 288             fjx0             = _mm_add_pd(fjx0,tx);
 289             fjy0             = _mm_add_pd(fjy0,ty);
 290             fjz0             = _mm_add_pd(fjz0,tz);
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             /* Compute parameters for interactions between i and j atoms */
 297             qq20             = _mm_mul_pd(iq2,jq0);
 298
 299             /* REACTION-FIELD ELECTROSTATICS */
 300             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 301             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 302
 303             /* Update potential sum for this i atom from the interaction with this j atom. */
 304             velecsum         = _mm_add_pd(velecsum,velec);
 305
 306             fscal            = felec;
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_pd(fscal,dx20);
 310             ty               = _mm_mul_pd(fscal,dy20);
 311             tz               = _mm_mul_pd(fscal,dz20);
 312
 313             /* Update vectorial force */
 314             fix2             = _mm_add_pd(fix2,tx);
 315             fiy2             = _mm_add_pd(fiy2,ty);
 316             fiz2             = _mm_add_pd(fiz2,tz);
 317
 318             fjx0             = _mm_add_pd(fjx0,tx);
 319             fjy0             = _mm_add_pd(fjy0,ty);
 320             fjz0             = _mm_add_pd(fjz0,tz);
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             /* Compute parameters for interactions between i and j atoms */
 327             qq30             = _mm_mul_pd(iq3,jq0);
 328
 329             /* REACTION-FIELD ELECTROSTATICS */
 330             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 331             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velecsum         = _mm_add_pd(velecsum,velec);
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm_mul_pd(fscal,dx30);
 340             ty               = _mm_mul_pd(fscal,dy30);
 341             tz               = _mm_mul_pd(fscal,dz30);
 342
 343             /* Update vectorial force */
 344             fix3             = _mm_add_pd(fix3,tx);
 345             fiy3             = _mm_add_pd(fiy3,ty);
 346             fiz3             = _mm_add_pd(fiz3,tz);
 347
 348             fjx0             = _mm_add_pd(fjx0,tx);
 349             fjy0             = _mm_add_pd(fjy0,ty);
 350             fjz0             = _mm_add_pd(fjz0,tz);
 351
 352             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 353
 354             /* Inner loop uses 131 flops */
 355         }
 356
 357         if(jidx<j_index_end)
 358         {
 359
 360             jnrA             = jjnr[jidx];
 361             j_coord_offsetA  = DIM*jnrA;
 362
 363             /* load j atom coordinates */
 364             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 365                                               &jx0,&jy0,&jz0);
 366
 367             /* Calculate displacement vector */
 368             dx00             = _mm_sub_pd(ix0,jx0);
 369             dy00             = _mm_sub_pd(iy0,jy0);
 370             dz00             = _mm_sub_pd(iz0,jz0);
 371             dx10             = _mm_sub_pd(ix1,jx0);
 372             dy10             = _mm_sub_pd(iy1,jy0);
 373             dz10             = _mm_sub_pd(iz1,jz0);
 374             dx20             = _mm_sub_pd(ix2,jx0);
 375             dy20             = _mm_sub_pd(iy2,jy0);
 376             dz20             = _mm_sub_pd(iz2,jz0);
 377             dx30             = _mm_sub_pd(ix3,jx0);
 378             dy30             = _mm_sub_pd(iy3,jy0);
 379             dz30             = _mm_sub_pd(iz3,jz0);
 380
 381             /* Calculate squared distance and things based on it */
 382             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 383             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 384             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 385             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 386
 387             rinv10           = sse2_invsqrt_d(rsq10);
 388             rinv20           = sse2_invsqrt_d(rsq20);
 389             rinv30           = sse2_invsqrt_d(rsq30);
 390
 391             rinvsq00         = sse2_inv_d(rsq00);
 392             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 393             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 394             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 395
 396             /* Load parameters for j particles */
 397             jq0              = _mm_load_sd(charge+jnrA+0);
 398             vdwjidx0A        = 2*vdwtype[jnrA+0];
 399
 400             fjx0             = _mm_setzero_pd();
 401             fjy0             = _mm_setzero_pd();
 402             fjz0             = _mm_setzero_pd();
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             /* Compute parameters for interactions between i and j atoms */
 409             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 410
 411             /* LENNARD-JONES DISPERSION/REPULSION */
 412
 413             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 414             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 415             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 416             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 417             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 421             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 422
 423             fscal            = fvdw;
 424
 425             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm_mul_pd(fscal,dx00);
 429             ty               = _mm_mul_pd(fscal,dy00);
 430             tz               = _mm_mul_pd(fscal,dz00);
 431
 432             /* Update vectorial force */
 433             fix0             = _mm_add_pd(fix0,tx);
 434             fiy0             = _mm_add_pd(fiy0,ty);
 435             fiz0             = _mm_add_pd(fiz0,tz);
 436
 437             fjx0             = _mm_add_pd(fjx0,tx);
 438             fjy0             = _mm_add_pd(fjy0,ty);
 439             fjz0             = _mm_add_pd(fjz0,tz);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             /* Compute parameters for interactions between i and j atoms */
 446             qq10             = _mm_mul_pd(iq1,jq0);
 447
 448             /* REACTION-FIELD ELECTROSTATICS */
 449             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 450             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 454             velecsum         = _mm_add_pd(velecsum,velec);
 455
 456             fscal            = felec;
 457
 458             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm_mul_pd(fscal,dx10);
 462             ty               = _mm_mul_pd(fscal,dy10);
 463             tz               = _mm_mul_pd(fscal,dz10);
 464
 465             /* Update vectorial force */
 466             fix1             = _mm_add_pd(fix1,tx);
 467             fiy1             = _mm_add_pd(fiy1,ty);
 468             fiz1             = _mm_add_pd(fiz1,tz);
 469
 470             fjx0             = _mm_add_pd(fjx0,tx);
 471             fjy0             = _mm_add_pd(fjy0,ty);
 472             fjz0             = _mm_add_pd(fjz0,tz);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* Compute parameters for interactions between i and j atoms */
 479             qq20             = _mm_mul_pd(iq2,jq0);
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 483             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 487             velecsum         = _mm_add_pd(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm_mul_pd(fscal,dx20);
 495             ty               = _mm_mul_pd(fscal,dy20);
 496             tz               = _mm_mul_pd(fscal,dz20);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm_add_pd(fix2,tx);
 500             fiy2             = _mm_add_pd(fiy2,ty);
 501             fiz2             = _mm_add_pd(fiz2,tz);
 502
 503             fjx0             = _mm_add_pd(fjx0,tx);
 504             fjy0             = _mm_add_pd(fjy0,ty);
 505             fjz0             = _mm_add_pd(fjz0,tz);
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             /* Compute parameters for interactions between i and j atoms */
 512             qq30             = _mm_mul_pd(iq3,jq0);
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 516             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 520             velecsum         = _mm_add_pd(velecsum,velec);
 521
 522             fscal            = felec;
 523
 524             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = _mm_mul_pd(fscal,dx30);
 528             ty               = _mm_mul_pd(fscal,dy30);
 529             tz               = _mm_mul_pd(fscal,dz30);
 530
 531             /* Update vectorial force */
 532             fix3             = _mm_add_pd(fix3,tx);
 533             fiy3             = _mm_add_pd(fiy3,ty);
 534             fiz3             = _mm_add_pd(fiz3,tz);
 535
 536             fjx0             = _mm_add_pd(fjx0,tx);
 537             fjy0             = _mm_add_pd(fjy0,ty);
 538             fjz0             = _mm_add_pd(fjz0,tz);
 539
 540             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 541
 542             /* Inner loop uses 131 flops */
 543         }
 544
 545         /* End of innermost loop */
 546
 547         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 548                                               f+i_coord_offset,fshift+i_shift_offset);
 549
 550         ggid                        = gid[iidx];
 551         /* Update potential energies */
 552         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 553         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 554
 555         /* Increment number of inner iterations */
 556         inneriter                  += j_index_end - j_index_start;
 557
 558         /* Outer loop uses 26 flops */
 559     }
 560
 561     /* Increment number of outer iterations */
 562     outeriter        += nri;
 563
 564     /* Update outer/inner flops */
 565
 566     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
 567 }
 568 /*
 569  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
 570  * Electrostatics interaction: ReactionField
 571  * VdW interaction:            LennardJones
 572  * Geometry:                   Water4-Particle
 573  * Calculate force/pot:        Force
 574  */
 575 void
 576 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
 577                     (t_nblist                    * gmx_restrict       nlist,
 578                      rvec                        * gmx_restrict          xx,
 579                      rvec                        * gmx_restrict          ff,
 580                      struct t_forcerec           * gmx_restrict          fr,
 581                      t_mdatoms                   * gmx_restrict     mdatoms,
 582                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 583                      t_nrnb                      * gmx_restrict        nrnb)
 584 {
 585     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 586      * just 0 for non-waters.
 587      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 588      * jnr indices corresponding to data put in the four positions in the SIMD register.
 589      */
 590     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 591     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 592     int              jnrA,jnrB;
 593     int              j_coord_offsetA,j_coord_offsetB;
 594     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 595     real             rcutoff_scalar;
 596     real             *shiftvec,*fshift,*x,*f;
 597     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 598     int              vdwioffset0;
 599     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 600     int              vdwioffset1;
 601     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 602     int              vdwioffset2;
 603     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 604     int              vdwioffset3;
 605     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 606     int              vdwjidx0A,vdwjidx0B;
 607     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 608     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 609     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 610     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 611     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 612     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 613     real             *charge;
 614     int              nvdwtype;
 615     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 616     int              *vdwtype;
 617     real             *vdwparam;
 618     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 619     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 620     __m128d          dummy_mask,cutoff_mask;
 621     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 622     __m128d          one     = _mm_set1_pd(1.0);
 623     __m128d          two     = _mm_set1_pd(2.0);
 624     x                = xx[0];
 625     f                = ff[0];
 626
 627     nri              = nlist->nri;
 628     iinr             = nlist->iinr;
 629     jindex           = nlist->jindex;
 630     jjnr             = nlist->jjnr;
 631     shiftidx         = nlist->shift;
 632     gid              = nlist->gid;
 633     shiftvec         = fr->shift_vec[0];
 634     fshift           = fr->fshift[0];
 635     facel            = _mm_set1_pd(fr->ic->epsfac);
 636     charge           = mdatoms->chargeA;
 637     krf              = _mm_set1_pd(fr->ic->k_rf);
 638     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 639     crf              = _mm_set1_pd(fr->ic->c_rf);
 640     nvdwtype         = fr->ntype;
 641     vdwparam         = fr->nbfp;
 642     vdwtype          = mdatoms->typeA;
 643
 644     /* Setup water-specific parameters */
 645     inr              = nlist->iinr[0];
 646     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 647     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 648     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 649     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 650
 651     /* Avoid stupid compiler warnings */
 652     jnrA = jnrB = 0;
 653     j_coord_offsetA = 0;
 654     j_coord_offsetB = 0;
 655
 656     outeriter        = 0;
 657     inneriter        = 0;
 658
 659     /* Start outer loop over neighborlists */
 660     for(iidx=0; iidx<nri; iidx++)
 661     {
 662         /* Load shift vector for this list */
 663         i_shift_offset   = DIM*shiftidx[iidx];
 664
 665         /* Load limits for loop over neighbors */
 666         j_index_start    = jindex[iidx];
 667         j_index_end      = jindex[iidx+1];
 668
 669         /* Get outer coordinate index */
 670         inr              = iinr[iidx];
 671         i_coord_offset   = DIM*inr;
 672
 673         /* Load i particle coords and add shift vector */
 674         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 675                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 676
 677         fix0             = _mm_setzero_pd();
 678         fiy0             = _mm_setzero_pd();
 679         fiz0             = _mm_setzero_pd();
 680         fix1             = _mm_setzero_pd();
 681         fiy1             = _mm_setzero_pd();
 682         fiz1             = _mm_setzero_pd();
 683         fix2             = _mm_setzero_pd();
 684         fiy2             = _mm_setzero_pd();
 685         fiz2             = _mm_setzero_pd();
 686         fix3             = _mm_setzero_pd();
 687         fiy3             = _mm_setzero_pd();
 688         fiz3             = _mm_setzero_pd();
 689
 690         /* Start inner kernel loop */
 691         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 692         {
 693
 694             /* Get j neighbor index, and coordinate index */
 695             jnrA             = jjnr[jidx];
 696             jnrB             = jjnr[jidx+1];
 697             j_coord_offsetA  = DIM*jnrA;
 698             j_coord_offsetB  = DIM*jnrB;
 699
 700             /* load j atom coordinates */
 701             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 702                                               &jx0,&jy0,&jz0);
 703
 704             /* Calculate displacement vector */
 705             dx00             = _mm_sub_pd(ix0,jx0);
 706             dy00             = _mm_sub_pd(iy0,jy0);
 707             dz00             = _mm_sub_pd(iz0,jz0);
 708             dx10             = _mm_sub_pd(ix1,jx0);
 709             dy10             = _mm_sub_pd(iy1,jy0);
 710             dz10             = _mm_sub_pd(iz1,jz0);
 711             dx20             = _mm_sub_pd(ix2,jx0);
 712             dy20             = _mm_sub_pd(iy2,jy0);
 713             dz20             = _mm_sub_pd(iz2,jz0);
 714             dx30             = _mm_sub_pd(ix3,jx0);
 715             dy30             = _mm_sub_pd(iy3,jy0);
 716             dz30             = _mm_sub_pd(iz3,jz0);
 717
 718             /* Calculate squared distance and things based on it */
 719             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 720             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 721             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 722             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 723
 724             rinv10           = sse2_invsqrt_d(rsq10);
 725             rinv20           = sse2_invsqrt_d(rsq20);
 726             rinv30           = sse2_invsqrt_d(rsq30);
 727
 728             rinvsq00         = sse2_inv_d(rsq00);
 729             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 730             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 731             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 732
 733             /* Load parameters for j particles */
 734             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 735             vdwjidx0A        = 2*vdwtype[jnrA+0];
 736             vdwjidx0B        = 2*vdwtype[jnrB+0];
 737
 738             fjx0             = _mm_setzero_pd();
 739             fjy0             = _mm_setzero_pd();
 740             fjz0             = _mm_setzero_pd();
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             /* Compute parameters for interactions between i and j atoms */
 747             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 748                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 749
 750             /* LENNARD-JONES DISPERSION/REPULSION */
 751
 752             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 753             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 754
 755             fscal            = fvdw;
 756
 757             /* Calculate temporary vectorial force */
 758             tx               = _mm_mul_pd(fscal,dx00);
 759             ty               = _mm_mul_pd(fscal,dy00);
 760             tz               = _mm_mul_pd(fscal,dz00);
 761
 762             /* Update vectorial force */
 763             fix0             = _mm_add_pd(fix0,tx);
 764             fiy0             = _mm_add_pd(fiy0,ty);
 765             fiz0             = _mm_add_pd(fiz0,tz);
 766
 767             fjx0             = _mm_add_pd(fjx0,tx);
 768             fjy0             = _mm_add_pd(fjy0,ty);
 769             fjz0             = _mm_add_pd(fjz0,tz);
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             /* Compute parameters for interactions between i and j atoms */
 776             qq10             = _mm_mul_pd(iq1,jq0);
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 780
 781             fscal            = felec;
 782
 783             /* Calculate temporary vectorial force */
 784             tx               = _mm_mul_pd(fscal,dx10);
 785             ty               = _mm_mul_pd(fscal,dy10);
 786             tz               = _mm_mul_pd(fscal,dz10);
 787
 788             /* Update vectorial force */
 789             fix1             = _mm_add_pd(fix1,tx);
 790             fiy1             = _mm_add_pd(fiy1,ty);
 791             fiz1             = _mm_add_pd(fiz1,tz);
 792
 793             fjx0             = _mm_add_pd(fjx0,tx);
 794             fjy0             = _mm_add_pd(fjy0,ty);
 795             fjz0             = _mm_add_pd(fjz0,tz);
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             /* Compute parameters for interactions between i and j atoms */
 802             qq20             = _mm_mul_pd(iq2,jq0);
 803
 804             /* REACTION-FIELD ELECTROSTATICS */
 805             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 806
 807             fscal            = felec;
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = _mm_mul_pd(fscal,dx20);
 811             ty               = _mm_mul_pd(fscal,dy20);
 812             tz               = _mm_mul_pd(fscal,dz20);
 813
 814             /* Update vectorial force */
 815             fix2             = _mm_add_pd(fix2,tx);
 816             fiy2             = _mm_add_pd(fiy2,ty);
 817             fiz2             = _mm_add_pd(fiz2,tz);
 818
 819             fjx0             = _mm_add_pd(fjx0,tx);
 820             fjy0             = _mm_add_pd(fjy0,ty);
 821             fjz0             = _mm_add_pd(fjz0,tz);
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             /* Compute parameters for interactions between i and j atoms */
 828             qq30             = _mm_mul_pd(iq3,jq0);
 829
 830             /* REACTION-FIELD ELECTROSTATICS */
 831             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 832
 833             fscal            = felec;
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_pd(fscal,dx30);
 837             ty               = _mm_mul_pd(fscal,dy30);
 838             tz               = _mm_mul_pd(fscal,dz30);
 839
 840             /* Update vectorial force */
 841             fix3             = _mm_add_pd(fix3,tx);
 842             fiy3             = _mm_add_pd(fiy3,ty);
 843             fiz3             = _mm_add_pd(fiz3,tz);
 844
 845             fjx0             = _mm_add_pd(fjx0,tx);
 846             fjy0             = _mm_add_pd(fjy0,ty);
 847             fjz0             = _mm_add_pd(fjz0,tz);
 848
 849             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 850
 851             /* Inner loop uses 111 flops */
 852         }
 853
 854         if(jidx<j_index_end)
 855         {
 856
 857             jnrA             = jjnr[jidx];
 858             j_coord_offsetA  = DIM*jnrA;
 859
 860             /* load j atom coordinates */
 861             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 862                                               &jx0,&jy0,&jz0);
 863
 864             /* Calculate displacement vector */
 865             dx00             = _mm_sub_pd(ix0,jx0);
 866             dy00             = _mm_sub_pd(iy0,jy0);
 867             dz00             = _mm_sub_pd(iz0,jz0);
 868             dx10             = _mm_sub_pd(ix1,jx0);
 869             dy10             = _mm_sub_pd(iy1,jy0);
 870             dz10             = _mm_sub_pd(iz1,jz0);
 871             dx20             = _mm_sub_pd(ix2,jx0);
 872             dy20             = _mm_sub_pd(iy2,jy0);
 873             dz20             = _mm_sub_pd(iz2,jz0);
 874             dx30             = _mm_sub_pd(ix3,jx0);
 875             dy30             = _mm_sub_pd(iy3,jy0);
 876             dz30             = _mm_sub_pd(iz3,jz0);
 877
 878             /* Calculate squared distance and things based on it */
 879             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 880             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 881             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 882             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 883
 884             rinv10           = sse2_invsqrt_d(rsq10);
 885             rinv20           = sse2_invsqrt_d(rsq20);
 886             rinv30           = sse2_invsqrt_d(rsq30);
 887
 888             rinvsq00         = sse2_inv_d(rsq00);
 889             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 890             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 891             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 892
 893             /* Load parameters for j particles */
 894             jq0              = _mm_load_sd(charge+jnrA+0);
 895             vdwjidx0A        = 2*vdwtype[jnrA+0];
 896
 897             fjx0             = _mm_setzero_pd();
 898             fjy0             = _mm_setzero_pd();
 899             fjz0             = _mm_setzero_pd();
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 907
 908             /* LENNARD-JONES DISPERSION/REPULSION */
 909
 910             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 911             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 912
 913             fscal            = fvdw;
 914
 915             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = _mm_mul_pd(fscal,dx00);
 919             ty               = _mm_mul_pd(fscal,dy00);
 920             tz               = _mm_mul_pd(fscal,dz00);
 921
 922             /* Update vectorial force */
 923             fix0             = _mm_add_pd(fix0,tx);
 924             fiy0             = _mm_add_pd(fiy0,ty);
 925             fiz0             = _mm_add_pd(fiz0,tz);
 926
 927             fjx0             = _mm_add_pd(fjx0,tx);
 928             fjy0             = _mm_add_pd(fjy0,ty);
 929             fjz0             = _mm_add_pd(fjz0,tz);
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             /* Compute parameters for interactions between i and j atoms */
 936             qq10             = _mm_mul_pd(iq1,jq0);
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 940
 941             fscal            = felec;
 942
 943             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = _mm_mul_pd(fscal,dx10);
 947             ty               = _mm_mul_pd(fscal,dy10);
 948             tz               = _mm_mul_pd(fscal,dz10);
 949
 950             /* Update vectorial force */
 951             fix1             = _mm_add_pd(fix1,tx);
 952             fiy1             = _mm_add_pd(fiy1,ty);
 953             fiz1             = _mm_add_pd(fiz1,tz);
 954
 955             fjx0             = _mm_add_pd(fjx0,tx);
 956             fjy0             = _mm_add_pd(fjy0,ty);
 957             fjz0             = _mm_add_pd(fjz0,tz);
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             /* Compute parameters for interactions between i and j atoms */
 964             qq20             = _mm_mul_pd(iq2,jq0);
 965
 966             /* REACTION-FIELD ELECTROSTATICS */
 967             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 968
 969             fscal            = felec;
 970
 971             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 972
 973             /* Calculate temporary vectorial force */
 974             tx               = _mm_mul_pd(fscal,dx20);
 975             ty               = _mm_mul_pd(fscal,dy20);
 976             tz               = _mm_mul_pd(fscal,dz20);
 977
 978             /* Update vectorial force */
 979             fix2             = _mm_add_pd(fix2,tx);
 980             fiy2             = _mm_add_pd(fiy2,ty);
 981             fiz2             = _mm_add_pd(fiz2,tz);
 982
 983             fjx0             = _mm_add_pd(fjx0,tx);
 984             fjy0             = _mm_add_pd(fjy0,ty);
 985             fjz0             = _mm_add_pd(fjz0,tz);
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             /* Compute parameters for interactions between i and j atoms */
 992             qq30             = _mm_mul_pd(iq3,jq0);
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 996
 997             fscal            = felec;
 998
 999             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = _mm_mul_pd(fscal,dx30);
1003             ty               = _mm_mul_pd(fscal,dy30);
1004             tz               = _mm_mul_pd(fscal,dz30);
1005
1006             /* Update vectorial force */
1007             fix3             = _mm_add_pd(fix3,tx);
1008             fiy3             = _mm_add_pd(fiy3,ty);
1009             fiz3             = _mm_add_pd(fiz3,tz);
1010
1011             fjx0             = _mm_add_pd(fjx0,tx);
1012             fjy0             = _mm_add_pd(fjy0,ty);
1013             fjz0             = _mm_add_pd(fjz0,tz);
1014
1015             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1016
1017             /* Inner loop uses 111 flops */
1018         }
1019
1020         /* End of innermost loop */
1021
1022         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1023                                               f+i_coord_offset,fshift+i_shift_offset);
1024
1025         /* Increment number of inner iterations */
1026         inneriter                  += j_index_end - j_index_start;
1027
1028         /* Outer loop uses 24 flops */
1029     }
1030
1031     /* Increment number of outer iterations */
1032     outeriter        += nri;
1033
1034     /* Update outer/inner flops */
1035
1036     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);
1037 }