src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  94     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 101     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 126     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 127     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 154                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159         fix1             = _mm_setzero_pd();
 160         fiy1             = _mm_setzero_pd();
 161         fiz1             = _mm_setzero_pd();
 162         fix2             = _mm_setzero_pd();
 163         fiy2             = _mm_setzero_pd();
 164         fiz2             = _mm_setzero_pd();
 165         fix3             = _mm_setzero_pd();
 166         fiy3             = _mm_setzero_pd();
 167         fiz3             = _mm_setzero_pd();
 168
 169         /* Reset potential sums */
 170         velecsum         = _mm_setzero_pd();
 171         vvdwsum          = _mm_setzero_pd();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_pd(ix0,jx0);
 189             dy00             = _mm_sub_pd(iy0,jy0);
 190             dz00             = _mm_sub_pd(iz0,jz0);
 191             dx10             = _mm_sub_pd(ix1,jx0);
 192             dy10             = _mm_sub_pd(iy1,jy0);
 193             dz10             = _mm_sub_pd(iz1,jz0);
 194             dx20             = _mm_sub_pd(ix2,jx0);
 195             dy20             = _mm_sub_pd(iy2,jy0);
 196             dz20             = _mm_sub_pd(iz2,jz0);
 197             dx30             = _mm_sub_pd(ix3,jx0);
 198             dy30             = _mm_sub_pd(iy3,jy0);
 199             dz30             = _mm_sub_pd(iz3,jz0);
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 203             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 204             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 205             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 206
 207             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 208             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 209             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 210
 211             rinvsq00         = gmx_mm_inv_pd(rsq00);
 212             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 213             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 214             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 218             vdwjidx0A        = 2*vdwtype[jnrA+0];
 219             vdwjidx0B        = 2*vdwtype[jnrB+0];
 220
 221             fjx0             = _mm_setzero_pd();
 222             fjy0             = _mm_setzero_pd();
 223             fjz0             = _mm_setzero_pd();
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 231                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 232
 233             /* LENNARD-JONES DISPERSION/REPULSION */
 234
 235             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 236             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 237             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 238             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 239             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 240
 241             /* Update potential sum for this i atom from the interaction with this j atom. */
 242             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 243
 244             fscal            = fvdw;
 245
 246             /* Calculate temporary vectorial force */
 247             tx               = _mm_mul_pd(fscal,dx00);
 248             ty               = _mm_mul_pd(fscal,dy00);
 249             tz               = _mm_mul_pd(fscal,dz00);
 250
 251             /* Update vectorial force */
 252             fix0             = _mm_add_pd(fix0,tx);
 253             fiy0             = _mm_add_pd(fiy0,ty);
 254             fiz0             = _mm_add_pd(fiz0,tz);
 255
 256             fjx0             = _mm_add_pd(fjx0,tx);
 257             fjy0             = _mm_add_pd(fjy0,ty);
 258             fjz0             = _mm_add_pd(fjz0,tz);
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             qq10             = _mm_mul_pd(iq1,jq0);
 266
 267             /* COULOMB ELECTROSTATICS */
 268             velec            = _mm_mul_pd(qq10,rinv10);
 269             felec            = _mm_mul_pd(velec,rinvsq10);
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velecsum         = _mm_add_pd(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = _mm_mul_pd(fscal,dx10);
 278             ty               = _mm_mul_pd(fscal,dy10);
 279             tz               = _mm_mul_pd(fscal,dz10);
 280
 281             /* Update vectorial force */
 282             fix1             = _mm_add_pd(fix1,tx);
 283             fiy1             = _mm_add_pd(fiy1,ty);
 284             fiz1             = _mm_add_pd(fiz1,tz);
 285
 286             fjx0             = _mm_add_pd(fjx0,tx);
 287             fjy0             = _mm_add_pd(fjy0,ty);
 288             fjz0             = _mm_add_pd(fjz0,tz);
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq20             = _mm_mul_pd(iq2,jq0);
 296
 297             /* COULOMB ELECTROSTATICS */
 298             velec            = _mm_mul_pd(qq20,rinv20);
 299             felec            = _mm_mul_pd(velec,rinvsq20);
 300
 301             /* Update potential sum for this i atom from the interaction with this j atom. */
 302             velecsum         = _mm_add_pd(velecsum,velec);
 303
 304             fscal            = felec;
 305
 306             /* Calculate temporary vectorial force */
 307             tx               = _mm_mul_pd(fscal,dx20);
 308             ty               = _mm_mul_pd(fscal,dy20);
 309             tz               = _mm_mul_pd(fscal,dz20);
 310
 311             /* Update vectorial force */
 312             fix2             = _mm_add_pd(fix2,tx);
 313             fiy2             = _mm_add_pd(fiy2,ty);
 314             fiz2             = _mm_add_pd(fiz2,tz);
 315
 316             fjx0             = _mm_add_pd(fjx0,tx);
 317             fjy0             = _mm_add_pd(fjy0,ty);
 318             fjz0             = _mm_add_pd(fjz0,tz);
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq30             = _mm_mul_pd(iq3,jq0);
 326
 327             /* COULOMB ELECTROSTATICS */
 328             velec            = _mm_mul_pd(qq30,rinv30);
 329             felec            = _mm_mul_pd(velec,rinvsq30);
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velecsum         = _mm_add_pd(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_pd(fscal,dx30);
 338             ty               = _mm_mul_pd(fscal,dy30);
 339             tz               = _mm_mul_pd(fscal,dz30);
 340
 341             /* Update vectorial force */
 342             fix3             = _mm_add_pd(fix3,tx);
 343             fiy3             = _mm_add_pd(fiy3,ty);
 344             fiz3             = _mm_add_pd(fiz3,tz);
 345
 346             fjx0             = _mm_add_pd(fjx0,tx);
 347             fjy0             = _mm_add_pd(fjy0,ty);
 348             fjz0             = _mm_add_pd(fjz0,tz);
 349
 350             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 351
 352             /* Inner loop uses 119 flops */
 353         }
 354
 355         if(jidx<j_index_end)
 356         {
 357
 358             jnrA             = jjnr[jidx];
 359             j_coord_offsetA  = DIM*jnrA;
 360
 361             /* load j atom coordinates */
 362             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 363                                               &jx0,&jy0,&jz0);
 364
 365             /* Calculate displacement vector */
 366             dx00             = _mm_sub_pd(ix0,jx0);
 367             dy00             = _mm_sub_pd(iy0,jy0);
 368             dz00             = _mm_sub_pd(iz0,jz0);
 369             dx10             = _mm_sub_pd(ix1,jx0);
 370             dy10             = _mm_sub_pd(iy1,jy0);
 371             dz10             = _mm_sub_pd(iz1,jz0);
 372             dx20             = _mm_sub_pd(ix2,jx0);
 373             dy20             = _mm_sub_pd(iy2,jy0);
 374             dz20             = _mm_sub_pd(iz2,jz0);
 375             dx30             = _mm_sub_pd(ix3,jx0);
 376             dy30             = _mm_sub_pd(iy3,jy0);
 377             dz30             = _mm_sub_pd(iz3,jz0);
 378
 379             /* Calculate squared distance and things based on it */
 380             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 381             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 382             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 383             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 384
 385             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 386             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 387             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 388
 389             rinvsq00         = gmx_mm_inv_pd(rsq00);
 390             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 391             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 392             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 393
 394             /* Load parameters for j particles */
 395             jq0              = _mm_load_sd(charge+jnrA+0);
 396             vdwjidx0A        = 2*vdwtype[jnrA+0];
 397
 398             fjx0             = _mm_setzero_pd();
 399             fjy0             = _mm_setzero_pd();
 400             fjz0             = _mm_setzero_pd();
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             /* Compute parameters for interactions between i and j atoms */
 407             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 408
 409             /* LENNARD-JONES DISPERSION/REPULSION */
 410
 411             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 412             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 413             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 414             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 415             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 419             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 420
 421             fscal            = fvdw;
 422
 423             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = _mm_mul_pd(fscal,dx00);
 427             ty               = _mm_mul_pd(fscal,dy00);
 428             tz               = _mm_mul_pd(fscal,dz00);
 429
 430             /* Update vectorial force */
 431             fix0             = _mm_add_pd(fix0,tx);
 432             fiy0             = _mm_add_pd(fiy0,ty);
 433             fiz0             = _mm_add_pd(fiz0,tz);
 434
 435             fjx0             = _mm_add_pd(fjx0,tx);
 436             fjy0             = _mm_add_pd(fjy0,ty);
 437             fjz0             = _mm_add_pd(fjz0,tz);
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             qq10             = _mm_mul_pd(iq1,jq0);
 445
 446             /* COULOMB ELECTROSTATICS */
 447             velec            = _mm_mul_pd(qq10,rinv10);
 448             felec            = _mm_mul_pd(velec,rinvsq10);
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 452             velecsum         = _mm_add_pd(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = _mm_mul_pd(fscal,dx10);
 460             ty               = _mm_mul_pd(fscal,dy10);
 461             tz               = _mm_mul_pd(fscal,dz10);
 462
 463             /* Update vectorial force */
 464             fix1             = _mm_add_pd(fix1,tx);
 465             fiy1             = _mm_add_pd(fiy1,ty);
 466             fiz1             = _mm_add_pd(fiz1,tz);
 467
 468             fjx0             = _mm_add_pd(fjx0,tx);
 469             fjy0             = _mm_add_pd(fjy0,ty);
 470             fjz0             = _mm_add_pd(fjz0,tz);
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             /* Compute parameters for interactions between i and j atoms */
 477             qq20             = _mm_mul_pd(iq2,jq0);
 478
 479             /* COULOMB ELECTROSTATICS */
 480             velec            = _mm_mul_pd(qq20,rinv20);
 481             felec            = _mm_mul_pd(velec,rinvsq20);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 485             velecsum         = _mm_add_pd(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm_mul_pd(fscal,dx20);
 493             ty               = _mm_mul_pd(fscal,dy20);
 494             tz               = _mm_mul_pd(fscal,dz20);
 495
 496             /* Update vectorial force */
 497             fix2             = _mm_add_pd(fix2,tx);
 498             fiy2             = _mm_add_pd(fiy2,ty);
 499             fiz2             = _mm_add_pd(fiz2,tz);
 500
 501             fjx0             = _mm_add_pd(fjx0,tx);
 502             fjy0             = _mm_add_pd(fjy0,ty);
 503             fjz0             = _mm_add_pd(fjz0,tz);
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             /* Compute parameters for interactions between i and j atoms */
 510             qq30             = _mm_mul_pd(iq3,jq0);
 511
 512             /* COULOMB ELECTROSTATICS */
 513             velec            = _mm_mul_pd(qq30,rinv30);
 514             felec            = _mm_mul_pd(velec,rinvsq30);
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 518             velecsum         = _mm_add_pd(velecsum,velec);
 519
 520             fscal            = felec;
 521
 522             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = _mm_mul_pd(fscal,dx30);
 526             ty               = _mm_mul_pd(fscal,dy30);
 527             tz               = _mm_mul_pd(fscal,dz30);
 528
 529             /* Update vectorial force */
 530             fix3             = _mm_add_pd(fix3,tx);
 531             fiy3             = _mm_add_pd(fiy3,ty);
 532             fiz3             = _mm_add_pd(fiz3,tz);
 533
 534             fjx0             = _mm_add_pd(fjx0,tx);
 535             fjy0             = _mm_add_pd(fjy0,ty);
 536             fjz0             = _mm_add_pd(fjz0,tz);
 537
 538             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 539
 540             /* Inner loop uses 119 flops */
 541         }
 542
 543         /* End of innermost loop */
 544
 545         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 546                                               f+i_coord_offset,fshift+i_shift_offset);
 547
 548         ggid                        = gid[iidx];
 549         /* Update potential energies */
 550         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 551         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 552
 553         /* Increment number of inner iterations */
 554         inneriter                  += j_index_end - j_index_start;
 555
 556         /* Outer loop uses 26 flops */
 557     }
 558
 559     /* Increment number of outer iterations */
 560     outeriter        += nri;
 561
 562     /* Update outer/inner flops */
 563
 564     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*119);
 565 }
 566 /*
 567  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_double
 568  * Electrostatics interaction: Coulomb
 569  * VdW interaction:            LennardJones
 570  * Geometry:                   Water4-Particle
 571  * Calculate force/pot:        Force
 572  */
 573 void
 574 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_double
 575                     (t_nblist                    * gmx_restrict       nlist,
 576                      rvec                        * gmx_restrict          xx,
 577                      rvec                        * gmx_restrict          ff,
 578                      t_forcerec                  * gmx_restrict          fr,
 579                      t_mdatoms                   * gmx_restrict     mdatoms,
 580                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 581                      t_nrnb                      * gmx_restrict        nrnb)
 582 {
 583     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 584      * just 0 for non-waters.
 585      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 586      * jnr indices corresponding to data put in the four positions in the SIMD register.
 587      */
 588     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 589     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 590     int              jnrA,jnrB;
 591     int              j_coord_offsetA,j_coord_offsetB;
 592     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 593     real             rcutoff_scalar;
 594     real             *shiftvec,*fshift,*x,*f;
 595     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 596     int              vdwioffset0;
 597     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 598     int              vdwioffset1;
 599     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 600     int              vdwioffset2;
 601     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 602     int              vdwioffset3;
 603     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 604     int              vdwjidx0A,vdwjidx0B;
 605     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 606     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 607     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 608     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 609     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 610     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 611     real             *charge;
 612     int              nvdwtype;
 613     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 614     int              *vdwtype;
 615     real             *vdwparam;
 616     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 617     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 618     __m128d          dummy_mask,cutoff_mask;
 619     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 620     __m128d          one     = _mm_set1_pd(1.0);
 621     __m128d          two     = _mm_set1_pd(2.0);
 622     x                = xx[0];
 623     f                = ff[0];
 624
 625     nri              = nlist->nri;
 626     iinr             = nlist->iinr;
 627     jindex           = nlist->jindex;
 628     jjnr             = nlist->jjnr;
 629     shiftidx         = nlist->shift;
 630     gid              = nlist->gid;
 631     shiftvec         = fr->shift_vec[0];
 632     fshift           = fr->fshift[0];
 633     facel            = _mm_set1_pd(fr->epsfac);
 634     charge           = mdatoms->chargeA;
 635     nvdwtype         = fr->ntype;
 636     vdwparam         = fr->nbfp;
 637     vdwtype          = mdatoms->typeA;
 638
 639     /* Setup water-specific parameters */
 640     inr              = nlist->iinr[0];
 641     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 642     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 643     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 644     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 645
 646     /* Avoid stupid compiler warnings */
 647     jnrA = jnrB = 0;
 648     j_coord_offsetA = 0;
 649     j_coord_offsetB = 0;
 650
 651     outeriter        = 0;
 652     inneriter        = 0;
 653
 654     /* Start outer loop over neighborlists */
 655     for(iidx=0; iidx<nri; iidx++)
 656     {
 657         /* Load shift vector for this list */
 658         i_shift_offset   = DIM*shiftidx[iidx];
 659
 660         /* Load limits for loop over neighbors */
 661         j_index_start    = jindex[iidx];
 662         j_index_end      = jindex[iidx+1];
 663
 664         /* Get outer coordinate index */
 665         inr              = iinr[iidx];
 666         i_coord_offset   = DIM*inr;
 667
 668         /* Load i particle coords and add shift vector */
 669         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 670                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 671
 672         fix0             = _mm_setzero_pd();
 673         fiy0             = _mm_setzero_pd();
 674         fiz0             = _mm_setzero_pd();
 675         fix1             = _mm_setzero_pd();
 676         fiy1             = _mm_setzero_pd();
 677         fiz1             = _mm_setzero_pd();
 678         fix2             = _mm_setzero_pd();
 679         fiy2             = _mm_setzero_pd();
 680         fiz2             = _mm_setzero_pd();
 681         fix3             = _mm_setzero_pd();
 682         fiy3             = _mm_setzero_pd();
 683         fiz3             = _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             dx30             = _mm_sub_pd(ix3,jx0);
 710             dy30             = _mm_sub_pd(iy3,jy0);
 711             dz30             = _mm_sub_pd(iz3,jz0);
 712
 713             /* Calculate squared distance and things based on it */
 714             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 715             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 716             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 717             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 718
 719             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 720             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 721             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 722
 723             rinvsq00         = gmx_mm_inv_pd(rsq00);
 724             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 725             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 726             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 727
 728             /* Load parameters for j particles */
 729             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 730             vdwjidx0A        = 2*vdwtype[jnrA+0];
 731             vdwjidx0B        = 2*vdwtype[jnrB+0];
 732
 733             fjx0             = _mm_setzero_pd();
 734             fjy0             = _mm_setzero_pd();
 735             fjz0             = _mm_setzero_pd();
 736
 737             /**************************
 738              * CALCULATE INTERACTIONS *
 739              **************************/
 740
 741             /* Compute parameters for interactions between i and j atoms */
 742             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 743                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 744
 745             /* LENNARD-JONES DISPERSION/REPULSION */
 746
 747             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 748             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 749
 750             fscal            = fvdw;
 751
 752             /* Calculate temporary vectorial force */
 753             tx               = _mm_mul_pd(fscal,dx00);
 754             ty               = _mm_mul_pd(fscal,dy00);
 755             tz               = _mm_mul_pd(fscal,dz00);
 756
 757             /* Update vectorial force */
 758             fix0             = _mm_add_pd(fix0,tx);
 759             fiy0             = _mm_add_pd(fiy0,ty);
 760             fiz0             = _mm_add_pd(fiz0,tz);
 761
 762             fjx0             = _mm_add_pd(fjx0,tx);
 763             fjy0             = _mm_add_pd(fjy0,ty);
 764             fjz0             = _mm_add_pd(fjz0,tz);
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             /* Compute parameters for interactions between i and j atoms */
 771             qq10             = _mm_mul_pd(iq1,jq0);
 772
 773             /* COULOMB ELECTROSTATICS */
 774             velec            = _mm_mul_pd(qq10,rinv10);
 775             felec            = _mm_mul_pd(velec,rinvsq10);
 776
 777             fscal            = felec;
 778
 779             /* Calculate temporary vectorial force */
 780             tx               = _mm_mul_pd(fscal,dx10);
 781             ty               = _mm_mul_pd(fscal,dy10);
 782             tz               = _mm_mul_pd(fscal,dz10);
 783
 784             /* Update vectorial force */
 785             fix1             = _mm_add_pd(fix1,tx);
 786             fiy1             = _mm_add_pd(fiy1,ty);
 787             fiz1             = _mm_add_pd(fiz1,tz);
 788
 789             fjx0             = _mm_add_pd(fjx0,tx);
 790             fjy0             = _mm_add_pd(fjy0,ty);
 791             fjz0             = _mm_add_pd(fjz0,tz);
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             /* Compute parameters for interactions between i and j atoms */
 798             qq20             = _mm_mul_pd(iq2,jq0);
 799
 800             /* COULOMB ELECTROSTATICS */
 801             velec            = _mm_mul_pd(qq20,rinv20);
 802             felec            = _mm_mul_pd(velec,rinvsq20);
 803
 804             fscal            = felec;
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = _mm_mul_pd(fscal,dx20);
 808             ty               = _mm_mul_pd(fscal,dy20);
 809             tz               = _mm_mul_pd(fscal,dz20);
 810
 811             /* Update vectorial force */
 812             fix2             = _mm_add_pd(fix2,tx);
 813             fiy2             = _mm_add_pd(fiy2,ty);
 814             fiz2             = _mm_add_pd(fiz2,tz);
 815
 816             fjx0             = _mm_add_pd(fjx0,tx);
 817             fjy0             = _mm_add_pd(fjy0,ty);
 818             fjz0             = _mm_add_pd(fjz0,tz);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             /* Compute parameters for interactions between i and j atoms */
 825             qq30             = _mm_mul_pd(iq3,jq0);
 826
 827             /* COULOMB ELECTROSTATICS */
 828             velec            = _mm_mul_pd(qq30,rinv30);
 829             felec            = _mm_mul_pd(velec,rinvsq30);
 830
 831             fscal            = felec;
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = _mm_mul_pd(fscal,dx30);
 835             ty               = _mm_mul_pd(fscal,dy30);
 836             tz               = _mm_mul_pd(fscal,dz30);
 837
 838             /* Update vectorial force */
 839             fix3             = _mm_add_pd(fix3,tx);
 840             fiy3             = _mm_add_pd(fiy3,ty);
 841             fiz3             = _mm_add_pd(fiz3,tz);
 842
 843             fjx0             = _mm_add_pd(fjx0,tx);
 844             fjy0             = _mm_add_pd(fjy0,ty);
 845             fjz0             = _mm_add_pd(fjz0,tz);
 846
 847             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 848
 849             /* Inner loop uses 111 flops */
 850         }
 851
 852         if(jidx<j_index_end)
 853         {
 854
 855             jnrA             = jjnr[jidx];
 856             j_coord_offsetA  = DIM*jnrA;
 857
 858             /* load j atom coordinates */
 859             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 860                                               &jx0,&jy0,&jz0);
 861
 862             /* Calculate displacement vector */
 863             dx00             = _mm_sub_pd(ix0,jx0);
 864             dy00             = _mm_sub_pd(iy0,jy0);
 865             dz00             = _mm_sub_pd(iz0,jz0);
 866             dx10             = _mm_sub_pd(ix1,jx0);
 867             dy10             = _mm_sub_pd(iy1,jy0);
 868             dz10             = _mm_sub_pd(iz1,jz0);
 869             dx20             = _mm_sub_pd(ix2,jx0);
 870             dy20             = _mm_sub_pd(iy2,jy0);
 871             dz20             = _mm_sub_pd(iz2,jz0);
 872             dx30             = _mm_sub_pd(ix3,jx0);
 873             dy30             = _mm_sub_pd(iy3,jy0);
 874             dz30             = _mm_sub_pd(iz3,jz0);
 875
 876             /* Calculate squared distance and things based on it */
 877             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 878             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 879             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 880             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 881
 882             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 883             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 884             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 885
 886             rinvsq00         = gmx_mm_inv_pd(rsq00);
 887             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 888             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 889             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 890
 891             /* Load parameters for j particles */
 892             jq0              = _mm_load_sd(charge+jnrA+0);
 893             vdwjidx0A        = 2*vdwtype[jnrA+0];
 894
 895             fjx0             = _mm_setzero_pd();
 896             fjy0             = _mm_setzero_pd();
 897             fjz0             = _mm_setzero_pd();
 898
 899             /**************************
 900              * CALCULATE INTERACTIONS *
 901              **************************/
 902
 903             /* Compute parameters for interactions between i and j atoms */
 904             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 905
 906             /* LENNARD-JONES DISPERSION/REPULSION */
 907
 908             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 909             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 910
 911             fscal            = fvdw;
 912
 913             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 914
 915             /* Calculate temporary vectorial force */
 916             tx               = _mm_mul_pd(fscal,dx00);
 917             ty               = _mm_mul_pd(fscal,dy00);
 918             tz               = _mm_mul_pd(fscal,dz00);
 919
 920             /* Update vectorial force */
 921             fix0             = _mm_add_pd(fix0,tx);
 922             fiy0             = _mm_add_pd(fiy0,ty);
 923             fiz0             = _mm_add_pd(fiz0,tz);
 924
 925             fjx0             = _mm_add_pd(fjx0,tx);
 926             fjy0             = _mm_add_pd(fjy0,ty);
 927             fjz0             = _mm_add_pd(fjz0,tz);
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             /* Compute parameters for interactions between i and j atoms */
 934             qq10             = _mm_mul_pd(iq1,jq0);
 935
 936             /* COULOMB ELECTROSTATICS */
 937             velec            = _mm_mul_pd(qq10,rinv10);
 938             felec            = _mm_mul_pd(velec,rinvsq10);
 939
 940             fscal            = felec;
 941
 942             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = _mm_mul_pd(fscal,dx10);
 946             ty               = _mm_mul_pd(fscal,dy10);
 947             tz               = _mm_mul_pd(fscal,dz10);
 948
 949             /* Update vectorial force */
 950             fix1             = _mm_add_pd(fix1,tx);
 951             fiy1             = _mm_add_pd(fiy1,ty);
 952             fiz1             = _mm_add_pd(fiz1,tz);
 953
 954             fjx0             = _mm_add_pd(fjx0,tx);
 955             fjy0             = _mm_add_pd(fjy0,ty);
 956             fjz0             = _mm_add_pd(fjz0,tz);
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             /* Compute parameters for interactions between i and j atoms */
 963             qq20             = _mm_mul_pd(iq2,jq0);
 964
 965             /* COULOMB ELECTROSTATICS */
 966             velec            = _mm_mul_pd(qq20,rinv20);
 967             felec            = _mm_mul_pd(velec,rinvsq20);
 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             /* COULOMB ELECTROSTATICS */
 995             velec            = _mm_mul_pd(qq30,rinv30);
 996             felec            = _mm_mul_pd(velec,rinvsq30);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_pd(fscal,dx30);
1004             ty               = _mm_mul_pd(fscal,dy30);
1005             tz               = _mm_mul_pd(fscal,dz30);
1006
1007             /* Update vectorial force */
1008             fix3             = _mm_add_pd(fix3,tx);
1009             fiy3             = _mm_add_pd(fiy3,ty);
1010             fiz3             = _mm_add_pd(fiz3,tz);
1011
1012             fjx0             = _mm_add_pd(fjx0,tx);
1013             fjy0             = _mm_add_pd(fjy0,ty);
1014             fjz0             = _mm_add_pd(fjz0,tz);
1015
1016             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1017
1018             /* Inner loop uses 111 flops */
1019         }
1020
1021         /* End of innermost loop */
1022
1023         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1024                                               f+i_coord_offset,fshift+i_shift_offset);
1025
1026         /* Increment number of inner iterations */
1027         inneriter                  += j_index_end - j_index_start;
1028
1029         /* Outer loop uses 24 flops */
1030     }
1031
1032     /* Increment number of outer iterations */
1033     outeriter        += nri;
1034
1035     /* Update outer/inner flops */
1036
1037     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);
1038 }