src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_double
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128d          dummy_mask,cutoff_mask;
  89     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  90     __m128d          one     = _mm_set1_pd(1.0);
  91     __m128d          two     = _mm_set1_pd(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_pd(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 112     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 113     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129
 130         /* Load limits for loop over neighbors */
 131         j_index_start    = jindex[iidx];
 132         j_index_end      = jindex[iidx+1];
 133
 134         /* Get outer coordinate index */
 135         inr              = iinr[iidx];
 136         i_coord_offset   = DIM*inr;
 137
 138         /* Load i particle coords and add shift vector */
 139         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 140                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 141
 142         fix0             = _mm_setzero_pd();
 143         fiy0             = _mm_setzero_pd();
 144         fiz0             = _mm_setzero_pd();
 145         fix1             = _mm_setzero_pd();
 146         fiy1             = _mm_setzero_pd();
 147         fiz1             = _mm_setzero_pd();
 148         fix2             = _mm_setzero_pd();
 149         fiy2             = _mm_setzero_pd();
 150         fiz2             = _mm_setzero_pd();
 151         fix3             = _mm_setzero_pd();
 152         fiy3             = _mm_setzero_pd();
 153         fiz3             = _mm_setzero_pd();
 154
 155         /* Reset potential sums */
 156         velecsum         = _mm_setzero_pd();
 157         vvdwsum          = _mm_setzero_pd();
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 161         {
 162
 163             /* Get j neighbor index, and coordinate index */
 164             jnrA             = jjnr[jidx];
 165             jnrB             = jjnr[jidx+1];
 166             j_coord_offsetA  = DIM*jnrA;
 167             j_coord_offsetB  = DIM*jnrB;
 168
 169             /* load j atom coordinates */
 170             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 171                                               &jx0,&jy0,&jz0);
 172
 173             /* Calculate displacement vector */
 174             dx00             = _mm_sub_pd(ix0,jx0);
 175             dy00             = _mm_sub_pd(iy0,jy0);
 176             dz00             = _mm_sub_pd(iz0,jz0);
 177             dx10             = _mm_sub_pd(ix1,jx0);
 178             dy10             = _mm_sub_pd(iy1,jy0);
 179             dz10             = _mm_sub_pd(iz1,jz0);
 180             dx20             = _mm_sub_pd(ix2,jx0);
 181             dy20             = _mm_sub_pd(iy2,jy0);
 182             dz20             = _mm_sub_pd(iz2,jz0);
 183             dx30             = _mm_sub_pd(ix3,jx0);
 184             dy30             = _mm_sub_pd(iy3,jy0);
 185             dz30             = _mm_sub_pd(iz3,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 189             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 190             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 191             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 192
 193             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 194             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 195             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 196
 197             rinvsq00         = gmx_mm_inv_pd(rsq00);
 198             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 199             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 200             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 204             vdwjidx0A        = 2*vdwtype[jnrA+0];
 205             vdwjidx0B        = 2*vdwtype[jnrB+0];
 206
 207             fjx0             = _mm_setzero_pd();
 208             fjy0             = _mm_setzero_pd();
 209             fjz0             = _mm_setzero_pd();
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 217                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 218
 219             /* LENNARD-JONES DISPERSION/REPULSION */
 220
 221             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 222             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 223             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 224             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 225             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 226
 227             /* Update potential sum for this i atom from the interaction with this j atom. */
 228             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 229
 230             fscal            = fvdw;
 231
 232             /* Calculate temporary vectorial force */
 233             tx               = _mm_mul_pd(fscal,dx00);
 234             ty               = _mm_mul_pd(fscal,dy00);
 235             tz               = _mm_mul_pd(fscal,dz00);
 236
 237             /* Update vectorial force */
 238             fix0             = _mm_add_pd(fix0,tx);
 239             fiy0             = _mm_add_pd(fiy0,ty);
 240             fiz0             = _mm_add_pd(fiz0,tz);
 241
 242             fjx0             = _mm_add_pd(fjx0,tx);
 243             fjy0             = _mm_add_pd(fjy0,ty);
 244             fjz0             = _mm_add_pd(fjz0,tz);
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             /* Compute parameters for interactions between i and j atoms */
 251             qq10             = _mm_mul_pd(iq1,jq0);
 252
 253             /* COULOMB ELECTROSTATICS */
 254             velec            = _mm_mul_pd(qq10,rinv10);
 255             felec            = _mm_mul_pd(velec,rinvsq10);
 256
 257             /* Update potential sum for this i atom from the interaction with this j atom. */
 258             velecsum         = _mm_add_pd(velecsum,velec);
 259
 260             fscal            = felec;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = _mm_mul_pd(fscal,dx10);
 264             ty               = _mm_mul_pd(fscal,dy10);
 265             tz               = _mm_mul_pd(fscal,dz10);
 266
 267             /* Update vectorial force */
 268             fix1             = _mm_add_pd(fix1,tx);
 269             fiy1             = _mm_add_pd(fiy1,ty);
 270             fiz1             = _mm_add_pd(fiz1,tz);
 271
 272             fjx0             = _mm_add_pd(fjx0,tx);
 273             fjy0             = _mm_add_pd(fjy0,ty);
 274             fjz0             = _mm_add_pd(fjz0,tz);
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             /* Compute parameters for interactions between i and j atoms */
 281             qq20             = _mm_mul_pd(iq2,jq0);
 282
 283             /* COULOMB ELECTROSTATICS */
 284             velec            = _mm_mul_pd(qq20,rinv20);
 285             felec            = _mm_mul_pd(velec,rinvsq20);
 286
 287             /* Update potential sum for this i atom from the interaction with this j atom. */
 288             velecsum         = _mm_add_pd(velecsum,velec);
 289
 290             fscal            = felec;
 291
 292             /* Calculate temporary vectorial force */
 293             tx               = _mm_mul_pd(fscal,dx20);
 294             ty               = _mm_mul_pd(fscal,dy20);
 295             tz               = _mm_mul_pd(fscal,dz20);
 296
 297             /* Update vectorial force */
 298             fix2             = _mm_add_pd(fix2,tx);
 299             fiy2             = _mm_add_pd(fiy2,ty);
 300             fiz2             = _mm_add_pd(fiz2,tz);
 301
 302             fjx0             = _mm_add_pd(fjx0,tx);
 303             fjy0             = _mm_add_pd(fjy0,ty);
 304             fjz0             = _mm_add_pd(fjz0,tz);
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             /* Compute parameters for interactions between i and j atoms */
 311             qq30             = _mm_mul_pd(iq3,jq0);
 312
 313             /* COULOMB ELECTROSTATICS */
 314             velec            = _mm_mul_pd(qq30,rinv30);
 315             felec            = _mm_mul_pd(velec,rinvsq30);
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _mm_add_pd(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = _mm_mul_pd(fscal,dx30);
 324             ty               = _mm_mul_pd(fscal,dy30);
 325             tz               = _mm_mul_pd(fscal,dz30);
 326
 327             /* Update vectorial force */
 328             fix3             = _mm_add_pd(fix3,tx);
 329             fiy3             = _mm_add_pd(fiy3,ty);
 330             fiz3             = _mm_add_pd(fiz3,tz);
 331
 332             fjx0             = _mm_add_pd(fjx0,tx);
 333             fjy0             = _mm_add_pd(fjy0,ty);
 334             fjz0             = _mm_add_pd(fjz0,tz);
 335
 336             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 337
 338             /* Inner loop uses 119 flops */
 339         }
 340
 341         if(jidx<j_index_end)
 342         {
 343
 344             jnrA             = jjnr[jidx];
 345             j_coord_offsetA  = DIM*jnrA;
 346
 347             /* load j atom coordinates */
 348             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 349                                               &jx0,&jy0,&jz0);
 350
 351             /* Calculate displacement vector */
 352             dx00             = _mm_sub_pd(ix0,jx0);
 353             dy00             = _mm_sub_pd(iy0,jy0);
 354             dz00             = _mm_sub_pd(iz0,jz0);
 355             dx10             = _mm_sub_pd(ix1,jx0);
 356             dy10             = _mm_sub_pd(iy1,jy0);
 357             dz10             = _mm_sub_pd(iz1,jz0);
 358             dx20             = _mm_sub_pd(ix2,jx0);
 359             dy20             = _mm_sub_pd(iy2,jy0);
 360             dz20             = _mm_sub_pd(iz2,jz0);
 361             dx30             = _mm_sub_pd(ix3,jx0);
 362             dy30             = _mm_sub_pd(iy3,jy0);
 363             dz30             = _mm_sub_pd(iz3,jz0);
 364
 365             /* Calculate squared distance and things based on it */
 366             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 367             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 368             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 369             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 370
 371             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 372             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 373             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 374
 375             rinvsq00         = gmx_mm_inv_pd(rsq00);
 376             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 377             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 378             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 379
 380             /* Load parameters for j particles */
 381             jq0              = _mm_load_sd(charge+jnrA+0);
 382             vdwjidx0A        = 2*vdwtype[jnrA+0];
 383
 384             fjx0             = _mm_setzero_pd();
 385             fjy0             = _mm_setzero_pd();
 386             fjz0             = _mm_setzero_pd();
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 394
 395             /* LENNARD-JONES DISPERSION/REPULSION */
 396
 397             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 398             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 399             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 400             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 401             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 405             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 406
 407             fscal            = fvdw;
 408
 409             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = _mm_mul_pd(fscal,dx00);
 413             ty               = _mm_mul_pd(fscal,dy00);
 414             tz               = _mm_mul_pd(fscal,dz00);
 415
 416             /* Update vectorial force */
 417             fix0             = _mm_add_pd(fix0,tx);
 418             fiy0             = _mm_add_pd(fiy0,ty);
 419             fiz0             = _mm_add_pd(fiz0,tz);
 420
 421             fjx0             = _mm_add_pd(fjx0,tx);
 422             fjy0             = _mm_add_pd(fjy0,ty);
 423             fjz0             = _mm_add_pd(fjz0,tz);
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             /* Compute parameters for interactions between i and j atoms */
 430             qq10             = _mm_mul_pd(iq1,jq0);
 431
 432             /* COULOMB ELECTROSTATICS */
 433             velec            = _mm_mul_pd(qq10,rinv10);
 434             felec            = _mm_mul_pd(velec,rinvsq10);
 435
 436             /* Update potential sum for this i atom from the interaction with this j atom. */
 437             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 438             velecsum         = _mm_add_pd(velecsum,velec);
 439
 440             fscal            = felec;
 441
 442             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = _mm_mul_pd(fscal,dx10);
 446             ty               = _mm_mul_pd(fscal,dy10);
 447             tz               = _mm_mul_pd(fscal,dz10);
 448
 449             /* Update vectorial force */
 450             fix1             = _mm_add_pd(fix1,tx);
 451             fiy1             = _mm_add_pd(fiy1,ty);
 452             fiz1             = _mm_add_pd(fiz1,tz);
 453
 454             fjx0             = _mm_add_pd(fjx0,tx);
 455             fjy0             = _mm_add_pd(fjy0,ty);
 456             fjz0             = _mm_add_pd(fjz0,tz);
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* Compute parameters for interactions between i and j atoms */
 463             qq20             = _mm_mul_pd(iq2,jq0);
 464
 465             /* COULOMB ELECTROSTATICS */
 466             velec            = _mm_mul_pd(qq20,rinv20);
 467             felec            = _mm_mul_pd(velec,rinvsq20);
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 471             velecsum         = _mm_add_pd(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = _mm_mul_pd(fscal,dx20);
 479             ty               = _mm_mul_pd(fscal,dy20);
 480             tz               = _mm_mul_pd(fscal,dz20);
 481
 482             /* Update vectorial force */
 483             fix2             = _mm_add_pd(fix2,tx);
 484             fiy2             = _mm_add_pd(fiy2,ty);
 485             fiz2             = _mm_add_pd(fiz2,tz);
 486
 487             fjx0             = _mm_add_pd(fjx0,tx);
 488             fjy0             = _mm_add_pd(fjy0,ty);
 489             fjz0             = _mm_add_pd(fjz0,tz);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             /* Compute parameters for interactions between i and j atoms */
 496             qq30             = _mm_mul_pd(iq3,jq0);
 497
 498             /* COULOMB ELECTROSTATICS */
 499             velec            = _mm_mul_pd(qq30,rinv30);
 500             felec            = _mm_mul_pd(velec,rinvsq30);
 501
 502             /* Update potential sum for this i atom from the interaction with this j atom. */
 503             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 504             velecsum         = _mm_add_pd(velecsum,velec);
 505
 506             fscal            = felec;
 507
 508             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm_mul_pd(fscal,dx30);
 512             ty               = _mm_mul_pd(fscal,dy30);
 513             tz               = _mm_mul_pd(fscal,dz30);
 514
 515             /* Update vectorial force */
 516             fix3             = _mm_add_pd(fix3,tx);
 517             fiy3             = _mm_add_pd(fiy3,ty);
 518             fiz3             = _mm_add_pd(fiz3,tz);
 519
 520             fjx0             = _mm_add_pd(fjx0,tx);
 521             fjy0             = _mm_add_pd(fjy0,ty);
 522             fjz0             = _mm_add_pd(fjz0,tz);
 523
 524             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 525
 526             /* Inner loop uses 119 flops */
 527         }
 528
 529         /* End of innermost loop */
 530
 531         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 532                                               f+i_coord_offset,fshift+i_shift_offset);
 533
 534         ggid                        = gid[iidx];
 535         /* Update potential energies */
 536         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 537         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 538
 539         /* Increment number of inner iterations */
 540         inneriter                  += j_index_end - j_index_start;
 541
 542         /* Outer loop uses 26 flops */
 543     }
 544
 545     /* Increment number of outer iterations */
 546     outeriter        += nri;
 547
 548     /* Update outer/inner flops */
 549
 550     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*119);
 551 }
 552 /*
 553  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_double
 554  * Electrostatics interaction: Coulomb
 555  * VdW interaction:            LennardJones
 556  * Geometry:                   Water4-Particle
 557  * Calculate force/pot:        Force
 558  */
 559 void
 560 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_double
 561                     (t_nblist * gmx_restrict                nlist,
 562                      rvec * gmx_restrict                    xx,
 563                      rvec * gmx_restrict                    ff,
 564                      t_forcerec * gmx_restrict              fr,
 565                      t_mdatoms * gmx_restrict               mdatoms,
 566                      nb_kernel_data_t * gmx_restrict        kernel_data,
 567                      t_nrnb * gmx_restrict                  nrnb)
 568 {
 569     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 570      * just 0 for non-waters.
 571      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 572      * jnr indices corresponding to data put in the four positions in the SIMD register.
 573      */
 574     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 575     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 576     int              jnrA,jnrB;
 577     int              j_coord_offsetA,j_coord_offsetB;
 578     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 579     real             rcutoff_scalar;
 580     real             *shiftvec,*fshift,*x,*f;
 581     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 582     int              vdwioffset0;
 583     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 584     int              vdwioffset1;
 585     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 586     int              vdwioffset2;
 587     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 588     int              vdwioffset3;
 589     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 590     int              vdwjidx0A,vdwjidx0B;
 591     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 592     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 593     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 594     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 595     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 596     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 597     real             *charge;
 598     int              nvdwtype;
 599     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 600     int              *vdwtype;
 601     real             *vdwparam;
 602     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 603     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 604     __m128d          dummy_mask,cutoff_mask;
 605     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 606     __m128d          one     = _mm_set1_pd(1.0);
 607     __m128d          two     = _mm_set1_pd(2.0);
 608     x                = xx[0];
 609     f                = ff[0];
 610
 611     nri              = nlist->nri;
 612     iinr             = nlist->iinr;
 613     jindex           = nlist->jindex;
 614     jjnr             = nlist->jjnr;
 615     shiftidx         = nlist->shift;
 616     gid              = nlist->gid;
 617     shiftvec         = fr->shift_vec[0];
 618     fshift           = fr->fshift[0];
 619     facel            = _mm_set1_pd(fr->epsfac);
 620     charge           = mdatoms->chargeA;
 621     nvdwtype         = fr->ntype;
 622     vdwparam         = fr->nbfp;
 623     vdwtype          = mdatoms->typeA;
 624
 625     /* Setup water-specific parameters */
 626     inr              = nlist->iinr[0];
 627     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 628     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 629     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 630     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 631
 632     /* Avoid stupid compiler warnings */
 633     jnrA = jnrB = 0;
 634     j_coord_offsetA = 0;
 635     j_coord_offsetB = 0;
 636
 637     outeriter        = 0;
 638     inneriter        = 0;
 639
 640     /* Start outer loop over neighborlists */
 641     for(iidx=0; iidx<nri; iidx++)
 642     {
 643         /* Load shift vector for this list */
 644         i_shift_offset   = DIM*shiftidx[iidx];
 645
 646         /* Load limits for loop over neighbors */
 647         j_index_start    = jindex[iidx];
 648         j_index_end      = jindex[iidx+1];
 649
 650         /* Get outer coordinate index */
 651         inr              = iinr[iidx];
 652         i_coord_offset   = DIM*inr;
 653
 654         /* Load i particle coords and add shift vector */
 655         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 656                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 657
 658         fix0             = _mm_setzero_pd();
 659         fiy0             = _mm_setzero_pd();
 660         fiz0             = _mm_setzero_pd();
 661         fix1             = _mm_setzero_pd();
 662         fiy1             = _mm_setzero_pd();
 663         fiz1             = _mm_setzero_pd();
 664         fix2             = _mm_setzero_pd();
 665         fiy2             = _mm_setzero_pd();
 666         fiz2             = _mm_setzero_pd();
 667         fix3             = _mm_setzero_pd();
 668         fiy3             = _mm_setzero_pd();
 669         fiz3             = _mm_setzero_pd();
 670
 671         /* Start inner kernel loop */
 672         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 673         {
 674
 675             /* Get j neighbor index, and coordinate index */
 676             jnrA             = jjnr[jidx];
 677             jnrB             = jjnr[jidx+1];
 678             j_coord_offsetA  = DIM*jnrA;
 679             j_coord_offsetB  = DIM*jnrB;
 680
 681             /* load j atom coordinates */
 682             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 683                                               &jx0,&jy0,&jz0);
 684
 685             /* Calculate displacement vector */
 686             dx00             = _mm_sub_pd(ix0,jx0);
 687             dy00             = _mm_sub_pd(iy0,jy0);
 688             dz00             = _mm_sub_pd(iz0,jz0);
 689             dx10             = _mm_sub_pd(ix1,jx0);
 690             dy10             = _mm_sub_pd(iy1,jy0);
 691             dz10             = _mm_sub_pd(iz1,jz0);
 692             dx20             = _mm_sub_pd(ix2,jx0);
 693             dy20             = _mm_sub_pd(iy2,jy0);
 694             dz20             = _mm_sub_pd(iz2,jz0);
 695             dx30             = _mm_sub_pd(ix3,jx0);
 696             dy30             = _mm_sub_pd(iy3,jy0);
 697             dz30             = _mm_sub_pd(iz3,jz0);
 698
 699             /* Calculate squared distance and things based on it */
 700             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 701             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 702             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 703             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 704
 705             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 706             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 707             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 708
 709             rinvsq00         = gmx_mm_inv_pd(rsq00);
 710             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 711             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 712             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 713
 714             /* Load parameters for j particles */
 715             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 716             vdwjidx0A        = 2*vdwtype[jnrA+0];
 717             vdwjidx0B        = 2*vdwtype[jnrB+0];
 718
 719             fjx0             = _mm_setzero_pd();
 720             fjy0             = _mm_setzero_pd();
 721             fjz0             = _mm_setzero_pd();
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             /* Compute parameters for interactions between i and j atoms */
 728             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 729                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 730
 731             /* LENNARD-JONES DISPERSION/REPULSION */
 732
 733             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 734             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 735
 736             fscal            = fvdw;
 737
 738             /* Calculate temporary vectorial force */
 739             tx               = _mm_mul_pd(fscal,dx00);
 740             ty               = _mm_mul_pd(fscal,dy00);
 741             tz               = _mm_mul_pd(fscal,dz00);
 742
 743             /* Update vectorial force */
 744             fix0             = _mm_add_pd(fix0,tx);
 745             fiy0             = _mm_add_pd(fiy0,ty);
 746             fiz0             = _mm_add_pd(fiz0,tz);
 747
 748             fjx0             = _mm_add_pd(fjx0,tx);
 749             fjy0             = _mm_add_pd(fjy0,ty);
 750             fjz0             = _mm_add_pd(fjz0,tz);
 751
 752             /**************************
 753              * CALCULATE INTERACTIONS *
 754              **************************/
 755
 756             /* Compute parameters for interactions between i and j atoms */
 757             qq10             = _mm_mul_pd(iq1,jq0);
 758
 759             /* COULOMB ELECTROSTATICS */
 760             velec            = _mm_mul_pd(qq10,rinv10);
 761             felec            = _mm_mul_pd(velec,rinvsq10);
 762
 763             fscal            = felec;
 764
 765             /* Calculate temporary vectorial force */
 766             tx               = _mm_mul_pd(fscal,dx10);
 767             ty               = _mm_mul_pd(fscal,dy10);
 768             tz               = _mm_mul_pd(fscal,dz10);
 769
 770             /* Update vectorial force */
 771             fix1             = _mm_add_pd(fix1,tx);
 772             fiy1             = _mm_add_pd(fiy1,ty);
 773             fiz1             = _mm_add_pd(fiz1,tz);
 774
 775             fjx0             = _mm_add_pd(fjx0,tx);
 776             fjy0             = _mm_add_pd(fjy0,ty);
 777             fjz0             = _mm_add_pd(fjz0,tz);
 778
 779             /**************************
 780              * CALCULATE INTERACTIONS *
 781              **************************/
 782
 783             /* Compute parameters for interactions between i and j atoms */
 784             qq20             = _mm_mul_pd(iq2,jq0);
 785
 786             /* COULOMB ELECTROSTATICS */
 787             velec            = _mm_mul_pd(qq20,rinv20);
 788             felec            = _mm_mul_pd(velec,rinvsq20);
 789
 790             fscal            = felec;
 791
 792             /* Calculate temporary vectorial force */
 793             tx               = _mm_mul_pd(fscal,dx20);
 794             ty               = _mm_mul_pd(fscal,dy20);
 795             tz               = _mm_mul_pd(fscal,dz20);
 796
 797             /* Update vectorial force */
 798             fix2             = _mm_add_pd(fix2,tx);
 799             fiy2             = _mm_add_pd(fiy2,ty);
 800             fiz2             = _mm_add_pd(fiz2,tz);
 801
 802             fjx0             = _mm_add_pd(fjx0,tx);
 803             fjy0             = _mm_add_pd(fjy0,ty);
 804             fjz0             = _mm_add_pd(fjz0,tz);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             /* Compute parameters for interactions between i and j atoms */
 811             qq30             = _mm_mul_pd(iq3,jq0);
 812
 813             /* COULOMB ELECTROSTATICS */
 814             velec            = _mm_mul_pd(qq30,rinv30);
 815             felec            = _mm_mul_pd(velec,rinvsq30);
 816
 817             fscal            = felec;
 818
 819             /* Calculate temporary vectorial force */
 820             tx               = _mm_mul_pd(fscal,dx30);
 821             ty               = _mm_mul_pd(fscal,dy30);
 822             tz               = _mm_mul_pd(fscal,dz30);
 823
 824             /* Update vectorial force */
 825             fix3             = _mm_add_pd(fix3,tx);
 826             fiy3             = _mm_add_pd(fiy3,ty);
 827             fiz3             = _mm_add_pd(fiz3,tz);
 828
 829             fjx0             = _mm_add_pd(fjx0,tx);
 830             fjy0             = _mm_add_pd(fjy0,ty);
 831             fjz0             = _mm_add_pd(fjz0,tz);
 832
 833             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 834
 835             /* Inner loop uses 111 flops */
 836         }
 837
 838         if(jidx<j_index_end)
 839         {
 840
 841             jnrA             = jjnr[jidx];
 842             j_coord_offsetA  = DIM*jnrA;
 843
 844             /* load j atom coordinates */
 845             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 846                                               &jx0,&jy0,&jz0);
 847
 848             /* Calculate displacement vector */
 849             dx00             = _mm_sub_pd(ix0,jx0);
 850             dy00             = _mm_sub_pd(iy0,jy0);
 851             dz00             = _mm_sub_pd(iz0,jz0);
 852             dx10             = _mm_sub_pd(ix1,jx0);
 853             dy10             = _mm_sub_pd(iy1,jy0);
 854             dz10             = _mm_sub_pd(iz1,jz0);
 855             dx20             = _mm_sub_pd(ix2,jx0);
 856             dy20             = _mm_sub_pd(iy2,jy0);
 857             dz20             = _mm_sub_pd(iz2,jz0);
 858             dx30             = _mm_sub_pd(ix3,jx0);
 859             dy30             = _mm_sub_pd(iy3,jy0);
 860             dz30             = _mm_sub_pd(iz3,jz0);
 861
 862             /* Calculate squared distance and things based on it */
 863             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 864             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 865             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 866             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 867
 868             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 869             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 870             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 871
 872             rinvsq00         = gmx_mm_inv_pd(rsq00);
 873             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 874             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 875             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 876
 877             /* Load parameters for j particles */
 878             jq0              = _mm_load_sd(charge+jnrA+0);
 879             vdwjidx0A        = 2*vdwtype[jnrA+0];
 880
 881             fjx0             = _mm_setzero_pd();
 882             fjy0             = _mm_setzero_pd();
 883             fjz0             = _mm_setzero_pd();
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             /* Compute parameters for interactions between i and j atoms */
 890             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 891
 892             /* LENNARD-JONES DISPERSION/REPULSION */
 893
 894             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 895             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 896
 897             fscal            = fvdw;
 898
 899             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 900
 901             /* Calculate temporary vectorial force */
 902             tx               = _mm_mul_pd(fscal,dx00);
 903             ty               = _mm_mul_pd(fscal,dy00);
 904             tz               = _mm_mul_pd(fscal,dz00);
 905
 906             /* Update vectorial force */
 907             fix0             = _mm_add_pd(fix0,tx);
 908             fiy0             = _mm_add_pd(fiy0,ty);
 909             fiz0             = _mm_add_pd(fiz0,tz);
 910
 911             fjx0             = _mm_add_pd(fjx0,tx);
 912             fjy0             = _mm_add_pd(fjy0,ty);
 913             fjz0             = _mm_add_pd(fjz0,tz);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq10             = _mm_mul_pd(iq1,jq0);
 921
 922             /* COULOMB ELECTROSTATICS */
 923             velec            = _mm_mul_pd(qq10,rinv10);
 924             felec            = _mm_mul_pd(velec,rinvsq10);
 925
 926             fscal            = felec;
 927
 928             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 929
 930             /* Calculate temporary vectorial force */
 931             tx               = _mm_mul_pd(fscal,dx10);
 932             ty               = _mm_mul_pd(fscal,dy10);
 933             tz               = _mm_mul_pd(fscal,dz10);
 934
 935             /* Update vectorial force */
 936             fix1             = _mm_add_pd(fix1,tx);
 937             fiy1             = _mm_add_pd(fiy1,ty);
 938             fiz1             = _mm_add_pd(fiz1,tz);
 939
 940             fjx0             = _mm_add_pd(fjx0,tx);
 941             fjy0             = _mm_add_pd(fjy0,ty);
 942             fjz0             = _mm_add_pd(fjz0,tz);
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             /* Compute parameters for interactions between i and j atoms */
 949             qq20             = _mm_mul_pd(iq2,jq0);
 950
 951             /* COULOMB ELECTROSTATICS */
 952             velec            = _mm_mul_pd(qq20,rinv20);
 953             felec            = _mm_mul_pd(velec,rinvsq20);
 954
 955             fscal            = felec;
 956
 957             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = _mm_mul_pd(fscal,dx20);
 961             ty               = _mm_mul_pd(fscal,dy20);
 962             tz               = _mm_mul_pd(fscal,dz20);
 963
 964             /* Update vectorial force */
 965             fix2             = _mm_add_pd(fix2,tx);
 966             fiy2             = _mm_add_pd(fiy2,ty);
 967             fiz2             = _mm_add_pd(fiz2,tz);
 968
 969             fjx0             = _mm_add_pd(fjx0,tx);
 970             fjy0             = _mm_add_pd(fjy0,ty);
 971             fjz0             = _mm_add_pd(fjz0,tz);
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             /* Compute parameters for interactions between i and j atoms */
 978             qq30             = _mm_mul_pd(iq3,jq0);
 979
 980             /* COULOMB ELECTROSTATICS */
 981             velec            = _mm_mul_pd(qq30,rinv30);
 982             felec            = _mm_mul_pd(velec,rinvsq30);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm_mul_pd(fscal,dx30);
 990             ty               = _mm_mul_pd(fscal,dy30);
 991             tz               = _mm_mul_pd(fscal,dz30);
 992
 993             /* Update vectorial force */
 994             fix3             = _mm_add_pd(fix3,tx);
 995             fiy3             = _mm_add_pd(fiy3,ty);
 996             fiz3             = _mm_add_pd(fiz3,tz);
 997
 998             fjx0             = _mm_add_pd(fjx0,tx);
 999             fjy0             = _mm_add_pd(fjy0,ty);
1000             fjz0             = _mm_add_pd(fjz0,tz);
1001
1002             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1003
1004             /* Inner loop uses 111 flops */
1005         }
1006
1007         /* End of innermost loop */
1008
1009         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1010                                               f+i_coord_offset,fshift+i_shift_offset);
1011
1012         /* Increment number of inner iterations */
1013         inneriter                  += j_index_end - j_index_start;
1014
1015         /* Outer loop uses 24 flops */
1016     }
1017
1018     /* Increment number of outer iterations */
1019     outeriter        += nri;
1020
1021     /* Update outer/inner flops */
1022
1023     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);
1024 }