src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse2_single.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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single 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_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128i          vfitab;
 106     __m128i          ifour       = _mm_set1_epi32(4);
 107     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 108     real             *vftab;
 109     __m128           dummy_mask,cutoff_mask;
 110     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 111     __m128           one     = _mm_set1_ps(1.0);
 112     __m128           two     = _mm_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm_set1_ps(fr->ic->c_rf);
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_vdw->data;
 134     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 139     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 140     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 144     rcutoff_scalar   = fr->rcoulomb;
 145     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 146     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 147
 148     /* Avoid stupid compiler warnings */
 149     jnrA = jnrB = jnrC = jnrD = 0;
 150     j_coord_offsetA = 0;
 151     j_coord_offsetB = 0;
 152     j_coord_offsetC = 0;
 153     j_coord_offsetD = 0;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     for(iidx=0;iidx<4*DIM;iidx++)
 159     {
 160         scratch[iidx] = 0.0;
 161     }
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168
 169         /* Load limits for loop over neighbors */
 170         j_index_start    = jindex[iidx];
 171         j_index_end      = jindex[iidx+1];
 172
 173         /* Get outer coordinate index */
 174         inr              = iinr[iidx];
 175         i_coord_offset   = DIM*inr;
 176
 177         /* Load i particle coords and add shift vector */
 178         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 179                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 180
 181         fix0             = _mm_setzero_ps();
 182         fiy0             = _mm_setzero_ps();
 183         fiz0             = _mm_setzero_ps();
 184         fix1             = _mm_setzero_ps();
 185         fiy1             = _mm_setzero_ps();
 186         fiz1             = _mm_setzero_ps();
 187         fix2             = _mm_setzero_ps();
 188         fiy2             = _mm_setzero_ps();
 189         fiz2             = _mm_setzero_ps();
 190         fix3             = _mm_setzero_ps();
 191         fiy3             = _mm_setzero_ps();
 192         fiz3             = _mm_setzero_ps();
 193
 194         /* Reset potential sums */
 195         velecsum         = _mm_setzero_ps();
 196         vvdwsum          = _mm_setzero_ps();
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 200         {
 201
 202             /* Get j neighbor index, and coordinate index */
 203             jnrA             = jjnr[jidx];
 204             jnrB             = jjnr[jidx+1];
 205             jnrC             = jjnr[jidx+2];
 206             jnrD             = jjnr[jidx+3];
 207             j_coord_offsetA  = DIM*jnrA;
 208             j_coord_offsetB  = DIM*jnrB;
 209             j_coord_offsetC  = DIM*jnrC;
 210             j_coord_offsetD  = DIM*jnrD;
 211
 212             /* load j atom coordinates */
 213             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                               x+j_coord_offsetC,x+j_coord_offsetD,
 215                                               &jx0,&jy0,&jz0);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _mm_sub_ps(ix0,jx0);
 219             dy00             = _mm_sub_ps(iy0,jy0);
 220             dz00             = _mm_sub_ps(iz0,jz0);
 221             dx10             = _mm_sub_ps(ix1,jx0);
 222             dy10             = _mm_sub_ps(iy1,jy0);
 223             dz10             = _mm_sub_ps(iz1,jz0);
 224             dx20             = _mm_sub_ps(ix2,jx0);
 225             dy20             = _mm_sub_ps(iy2,jy0);
 226             dz20             = _mm_sub_ps(iz2,jz0);
 227             dx30             = _mm_sub_ps(ix3,jx0);
 228             dy30             = _mm_sub_ps(iy3,jy0);
 229             dz30             = _mm_sub_ps(iz3,jz0);
 230
 231             /* Calculate squared distance and things based on it */
 232             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 233             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 234             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 235             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 236
 237             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 238             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 239             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 240             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 241
 242             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 243             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 244             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 245
 246             /* Load parameters for j particles */
 247             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 248                                                               charge+jnrC+0,charge+jnrD+0);
 249             vdwjidx0A        = 2*vdwtype[jnrA+0];
 250             vdwjidx0B        = 2*vdwtype[jnrB+0];
 251             vdwjidx0C        = 2*vdwtype[jnrC+0];
 252             vdwjidx0D        = 2*vdwtype[jnrD+0];
 253
 254             fjx0             = _mm_setzero_ps();
 255             fjy0             = _mm_setzero_ps();
 256             fjz0             = _mm_setzero_ps();
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             r00              = _mm_mul_ps(rsq00,rinv00);
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 266                                          vdwparam+vdwioffset0+vdwjidx0B,
 267                                          vdwparam+vdwioffset0+vdwjidx0C,
 268                                          vdwparam+vdwioffset0+vdwjidx0D,
 269                                          &c6_00,&c12_00);
 270
 271             /* Calculate table index by multiplying r with table scale and truncate to integer */
 272             rt               = _mm_mul_ps(r00,vftabscale);
 273             vfitab           = _mm_cvttps_epi32(rt);
 274             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 275             vfitab           = _mm_slli_epi32(vfitab,3);
 276
 277             /* CUBIC SPLINE TABLE DISPERSION */
 278             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 279             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 280             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 281             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 282             _MM_TRANSPOSE4_PS(Y,F,G,H);
 283             Heps             = _mm_mul_ps(vfeps,H);
 284             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 285             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 286             vvdw6            = _mm_mul_ps(c6_00,VV);
 287             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 288             fvdw6            = _mm_mul_ps(c6_00,FF);
 289
 290             /* CUBIC SPLINE TABLE REPULSION */
 291             vfitab           = _mm_add_epi32(vfitab,ifour);
 292             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 293             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 294             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 295             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 296             _MM_TRANSPOSE4_PS(Y,F,G,H);
 297             Heps             = _mm_mul_ps(vfeps,H);
 298             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 299             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 300             vvdw12           = _mm_mul_ps(c12_00,VV);
 301             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 302             fvdw12           = _mm_mul_ps(c12_00,FF);
 303             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 304             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 308
 309             fscal            = fvdw;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm_mul_ps(fscal,dx00);
 313             ty               = _mm_mul_ps(fscal,dy00);
 314             tz               = _mm_mul_ps(fscal,dz00);
 315
 316             /* Update vectorial force */
 317             fix0             = _mm_add_ps(fix0,tx);
 318             fiy0             = _mm_add_ps(fiy0,ty);
 319             fiz0             = _mm_add_ps(fiz0,tz);
 320
 321             fjx0             = _mm_add_ps(fjx0,tx);
 322             fjy0             = _mm_add_ps(fjy0,ty);
 323             fjz0             = _mm_add_ps(fjz0,tz);
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             if (gmx_mm_any_lt(rsq10,rcutoff2))
 330             {
 331
 332             /* Compute parameters for interactions between i and j atoms */
 333             qq10             = _mm_mul_ps(iq1,jq0);
 334
 335             /* REACTION-FIELD ELECTROSTATICS */
 336             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 337             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 338
 339             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 340
 341             /* Update potential sum for this i atom from the interaction with this j atom. */
 342             velec            = _mm_and_ps(velec,cutoff_mask);
 343             velecsum         = _mm_add_ps(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             fscal            = _mm_and_ps(fscal,cutoff_mask);
 348
 349             /* Calculate temporary vectorial force */
 350             tx               = _mm_mul_ps(fscal,dx10);
 351             ty               = _mm_mul_ps(fscal,dy10);
 352             tz               = _mm_mul_ps(fscal,dz10);
 353
 354             /* Update vectorial force */
 355             fix1             = _mm_add_ps(fix1,tx);
 356             fiy1             = _mm_add_ps(fiy1,ty);
 357             fiz1             = _mm_add_ps(fiz1,tz);
 358
 359             fjx0             = _mm_add_ps(fjx0,tx);
 360             fjy0             = _mm_add_ps(fjy0,ty);
 361             fjz0             = _mm_add_ps(fjz0,tz);
 362
 363             }
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             if (gmx_mm_any_lt(rsq20,rcutoff2))
 370             {
 371
 372             /* Compute parameters for interactions between i and j atoms */
 373             qq20             = _mm_mul_ps(iq2,jq0);
 374
 375             /* REACTION-FIELD ELECTROSTATICS */
 376             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 377             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 378
 379             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velec            = _mm_and_ps(velec,cutoff_mask);
 383             velecsum         = _mm_add_ps(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             fscal            = _mm_and_ps(fscal,cutoff_mask);
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_ps(fscal,dx20);
 391             ty               = _mm_mul_ps(fscal,dy20);
 392             tz               = _mm_mul_ps(fscal,dz20);
 393
 394             /* Update vectorial force */
 395             fix2             = _mm_add_ps(fix2,tx);
 396             fiy2             = _mm_add_ps(fiy2,ty);
 397             fiz2             = _mm_add_ps(fiz2,tz);
 398
 399             fjx0             = _mm_add_ps(fjx0,tx);
 400             fjy0             = _mm_add_ps(fjy0,ty);
 401             fjz0             = _mm_add_ps(fjz0,tz);
 402
 403             }
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             if (gmx_mm_any_lt(rsq30,rcutoff2))
 410             {
 411
 412             /* Compute parameters for interactions between i and j atoms */
 413             qq30             = _mm_mul_ps(iq3,jq0);
 414
 415             /* REACTION-FIELD ELECTROSTATICS */
 416             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 417             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 418
 419             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 420
 421             /* Update potential sum for this i atom from the interaction with this j atom. */
 422             velec            = _mm_and_ps(velec,cutoff_mask);
 423             velecsum         = _mm_add_ps(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             fscal            = _mm_and_ps(fscal,cutoff_mask);
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = _mm_mul_ps(fscal,dx30);
 431             ty               = _mm_mul_ps(fscal,dy30);
 432             tz               = _mm_mul_ps(fscal,dz30);
 433
 434             /* Update vectorial force */
 435             fix3             = _mm_add_ps(fix3,tx);
 436             fiy3             = _mm_add_ps(fiy3,ty);
 437             fiz3             = _mm_add_ps(fiz3,tz);
 438
 439             fjx0             = _mm_add_ps(fjx0,tx);
 440             fjy0             = _mm_add_ps(fjy0,ty);
 441             fjz0             = _mm_add_ps(fjz0,tz);
 442
 443             }
 444
 445             fjptrA             = f+j_coord_offsetA;
 446             fjptrB             = f+j_coord_offsetB;
 447             fjptrC             = f+j_coord_offsetC;
 448             fjptrD             = f+j_coord_offsetD;
 449
 450             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 451
 452             /* Inner loop uses 164 flops */
 453         }
 454
 455         if(jidx<j_index_end)
 456         {
 457
 458             /* Get j neighbor index, and coordinate index */
 459             jnrlistA         = jjnr[jidx];
 460             jnrlistB         = jjnr[jidx+1];
 461             jnrlistC         = jjnr[jidx+2];
 462             jnrlistD         = jjnr[jidx+3];
 463             /* Sign of each element will be negative for non-real atoms.
 464              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 465              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 466              */
 467             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 468             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 469             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 470             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 471             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 472             j_coord_offsetA  = DIM*jnrA;
 473             j_coord_offsetB  = DIM*jnrB;
 474             j_coord_offsetC  = DIM*jnrC;
 475             j_coord_offsetD  = DIM*jnrD;
 476
 477             /* load j atom coordinates */
 478             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 479                                               x+j_coord_offsetC,x+j_coord_offsetD,
 480                                               &jx0,&jy0,&jz0);
 481
 482             /* Calculate displacement vector */
 483             dx00             = _mm_sub_ps(ix0,jx0);
 484             dy00             = _mm_sub_ps(iy0,jy0);
 485             dz00             = _mm_sub_ps(iz0,jz0);
 486             dx10             = _mm_sub_ps(ix1,jx0);
 487             dy10             = _mm_sub_ps(iy1,jy0);
 488             dz10             = _mm_sub_ps(iz1,jz0);
 489             dx20             = _mm_sub_ps(ix2,jx0);
 490             dy20             = _mm_sub_ps(iy2,jy0);
 491             dz20             = _mm_sub_ps(iz2,jz0);
 492             dx30             = _mm_sub_ps(ix3,jx0);
 493             dy30             = _mm_sub_ps(iy3,jy0);
 494             dz30             = _mm_sub_ps(iz3,jz0);
 495
 496             /* Calculate squared distance and things based on it */
 497             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 498             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 499             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 500             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 501
 502             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 503             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 504             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 505             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 506
 507             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 508             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 509             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 510
 511             /* Load parameters for j particles */
 512             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 513                                                               charge+jnrC+0,charge+jnrD+0);
 514             vdwjidx0A        = 2*vdwtype[jnrA+0];
 515             vdwjidx0B        = 2*vdwtype[jnrB+0];
 516             vdwjidx0C        = 2*vdwtype[jnrC+0];
 517             vdwjidx0D        = 2*vdwtype[jnrD+0];
 518
 519             fjx0             = _mm_setzero_ps();
 520             fjy0             = _mm_setzero_ps();
 521             fjz0             = _mm_setzero_ps();
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r00              = _mm_mul_ps(rsq00,rinv00);
 528             r00              = _mm_andnot_ps(dummy_mask,r00);
 529
 530             /* Compute parameters for interactions between i and j atoms */
 531             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 532                                          vdwparam+vdwioffset0+vdwjidx0B,
 533                                          vdwparam+vdwioffset0+vdwjidx0C,
 534                                          vdwparam+vdwioffset0+vdwjidx0D,
 535                                          &c6_00,&c12_00);
 536
 537             /* Calculate table index by multiplying r with table scale and truncate to integer */
 538             rt               = _mm_mul_ps(r00,vftabscale);
 539             vfitab           = _mm_cvttps_epi32(rt);
 540             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 541             vfitab           = _mm_slli_epi32(vfitab,3);
 542
 543             /* CUBIC SPLINE TABLE DISPERSION */
 544             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 545             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 546             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 547             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 548             _MM_TRANSPOSE4_PS(Y,F,G,H);
 549             Heps             = _mm_mul_ps(vfeps,H);
 550             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 551             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 552             vvdw6            = _mm_mul_ps(c6_00,VV);
 553             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 554             fvdw6            = _mm_mul_ps(c6_00,FF);
 555
 556             /* CUBIC SPLINE TABLE REPULSION */
 557             vfitab           = _mm_add_epi32(vfitab,ifour);
 558             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 559             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 560             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 561             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 562             _MM_TRANSPOSE4_PS(Y,F,G,H);
 563             Heps             = _mm_mul_ps(vfeps,H);
 564             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 565             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 566             vvdw12           = _mm_mul_ps(c12_00,VV);
 567             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 568             fvdw12           = _mm_mul_ps(c12_00,FF);
 569             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 570             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 574             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 575
 576             fscal            = fvdw;
 577
 578             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = _mm_mul_ps(fscal,dx00);
 582             ty               = _mm_mul_ps(fscal,dy00);
 583             tz               = _mm_mul_ps(fscal,dz00);
 584
 585             /* Update vectorial force */
 586             fix0             = _mm_add_ps(fix0,tx);
 587             fiy0             = _mm_add_ps(fiy0,ty);
 588             fiz0             = _mm_add_ps(fiz0,tz);
 589
 590             fjx0             = _mm_add_ps(fjx0,tx);
 591             fjy0             = _mm_add_ps(fjy0,ty);
 592             fjz0             = _mm_add_ps(fjz0,tz);
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             if (gmx_mm_any_lt(rsq10,rcutoff2))
 599             {
 600
 601             /* Compute parameters for interactions between i and j atoms */
 602             qq10             = _mm_mul_ps(iq1,jq0);
 603
 604             /* REACTION-FIELD ELECTROSTATICS */
 605             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 606             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 607
 608             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 609
 610             /* Update potential sum for this i atom from the interaction with this j atom. */
 611             velec            = _mm_and_ps(velec,cutoff_mask);
 612             velec            = _mm_andnot_ps(dummy_mask,velec);
 613             velecsum         = _mm_add_ps(velecsum,velec);
 614
 615             fscal            = felec;
 616
 617             fscal            = _mm_and_ps(fscal,cutoff_mask);
 618
 619             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 620
 621             /* Calculate temporary vectorial force */
 622             tx               = _mm_mul_ps(fscal,dx10);
 623             ty               = _mm_mul_ps(fscal,dy10);
 624             tz               = _mm_mul_ps(fscal,dz10);
 625
 626             /* Update vectorial force */
 627             fix1             = _mm_add_ps(fix1,tx);
 628             fiy1             = _mm_add_ps(fiy1,ty);
 629             fiz1             = _mm_add_ps(fiz1,tz);
 630
 631             fjx0             = _mm_add_ps(fjx0,tx);
 632             fjy0             = _mm_add_ps(fjy0,ty);
 633             fjz0             = _mm_add_ps(fjz0,tz);
 634
 635             }
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             if (gmx_mm_any_lt(rsq20,rcutoff2))
 642             {
 643
 644             /* Compute parameters for interactions between i and j atoms */
 645             qq20             = _mm_mul_ps(iq2,jq0);
 646
 647             /* REACTION-FIELD ELECTROSTATICS */
 648             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 649             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 650
 651             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 652
 653             /* Update potential sum for this i atom from the interaction with this j atom. */
 654             velec            = _mm_and_ps(velec,cutoff_mask);
 655             velec            = _mm_andnot_ps(dummy_mask,velec);
 656             velecsum         = _mm_add_ps(velecsum,velec);
 657
 658             fscal            = felec;
 659
 660             fscal            = _mm_and_ps(fscal,cutoff_mask);
 661
 662             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 663
 664             /* Calculate temporary vectorial force */
 665             tx               = _mm_mul_ps(fscal,dx20);
 666             ty               = _mm_mul_ps(fscal,dy20);
 667             tz               = _mm_mul_ps(fscal,dz20);
 668
 669             /* Update vectorial force */
 670             fix2             = _mm_add_ps(fix2,tx);
 671             fiy2             = _mm_add_ps(fiy2,ty);
 672             fiz2             = _mm_add_ps(fiz2,tz);
 673
 674             fjx0             = _mm_add_ps(fjx0,tx);
 675             fjy0             = _mm_add_ps(fjy0,ty);
 676             fjz0             = _mm_add_ps(fjz0,tz);
 677
 678             }
 679
 680             /**************************
 681              * CALCULATE INTERACTIONS *
 682              **************************/
 683
 684             if (gmx_mm_any_lt(rsq30,rcutoff2))
 685             {
 686
 687             /* Compute parameters for interactions between i and j atoms */
 688             qq30             = _mm_mul_ps(iq3,jq0);
 689
 690             /* REACTION-FIELD ELECTROSTATICS */
 691             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 692             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 693
 694             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 695
 696             /* Update potential sum for this i atom from the interaction with this j atom. */
 697             velec            = _mm_and_ps(velec,cutoff_mask);
 698             velec            = _mm_andnot_ps(dummy_mask,velec);
 699             velecsum         = _mm_add_ps(velecsum,velec);
 700
 701             fscal            = felec;
 702
 703             fscal            = _mm_and_ps(fscal,cutoff_mask);
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_ps(fscal,dx30);
 709             ty               = _mm_mul_ps(fscal,dy30);
 710             tz               = _mm_mul_ps(fscal,dz30);
 711
 712             /* Update vectorial force */
 713             fix3             = _mm_add_ps(fix3,tx);
 714             fiy3             = _mm_add_ps(fiy3,ty);
 715             fiz3             = _mm_add_ps(fiz3,tz);
 716
 717             fjx0             = _mm_add_ps(fjx0,tx);
 718             fjy0             = _mm_add_ps(fjy0,ty);
 719             fjz0             = _mm_add_ps(fjz0,tz);
 720
 721             }
 722
 723             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 724             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 725             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 726             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 727
 728             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 729
 730             /* Inner loop uses 165 flops */
 731         }
 732
 733         /* End of innermost loop */
 734
 735         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 736                                               f+i_coord_offset,fshift+i_shift_offset);
 737
 738         ggid                        = gid[iidx];
 739         /* Update potential energies */
 740         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 741         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 742
 743         /* Increment number of inner iterations */
 744         inneriter                  += j_index_end - j_index_start;
 745
 746         /* Outer loop uses 26 flops */
 747     }
 748
 749     /* Increment number of outer iterations */
 750     outeriter        += nri;
 751
 752     /* Update outer/inner flops */
 753
 754     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*165);
 755 }
 756 /*
 757  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_single
 758  * Electrostatics interaction: ReactionField
 759  * VdW interaction:            CubicSplineTable
 760  * Geometry:                   Water4-Particle
 761  * Calculate force/pot:        Force
 762  */
 763 void
 764 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_single
 765                     (t_nblist                    * gmx_restrict       nlist,
 766                      rvec                        * gmx_restrict          xx,
 767                      rvec                        * gmx_restrict          ff,
 768                      t_forcerec                  * gmx_restrict          fr,
 769                      t_mdatoms                   * gmx_restrict     mdatoms,
 770                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 771                      t_nrnb                      * gmx_restrict        nrnb)
 772 {
 773     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 774      * just 0 for non-waters.
 775      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 776      * jnr indices corresponding to data put in the four positions in the SIMD register.
 777      */
 778     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 779     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 780     int              jnrA,jnrB,jnrC,jnrD;
 781     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 782     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 783     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 784     real             rcutoff_scalar;
 785     real             *shiftvec,*fshift,*x,*f;
 786     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 787     real             scratch[4*DIM];
 788     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 789     int              vdwioffset0;
 790     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 791     int              vdwioffset1;
 792     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 793     int              vdwioffset2;
 794     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 795     int              vdwioffset3;
 796     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 797     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 798     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 799     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 800     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 801     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 802     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 803     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 804     real             *charge;
 805     int              nvdwtype;
 806     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 807     int              *vdwtype;
 808     real             *vdwparam;
 809     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 810     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 811     __m128i          vfitab;
 812     __m128i          ifour       = _mm_set1_epi32(4);
 813     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 814     real             *vftab;
 815     __m128           dummy_mask,cutoff_mask;
 816     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 817     __m128           one     = _mm_set1_ps(1.0);
 818     __m128           two     = _mm_set1_ps(2.0);
 819     x                = xx[0];
 820     f                = ff[0];
 821
 822     nri              = nlist->nri;
 823     iinr             = nlist->iinr;
 824     jindex           = nlist->jindex;
 825     jjnr             = nlist->jjnr;
 826     shiftidx         = nlist->shift;
 827     gid              = nlist->gid;
 828     shiftvec         = fr->shift_vec[0];
 829     fshift           = fr->fshift[0];
 830     facel            = _mm_set1_ps(fr->epsfac);
 831     charge           = mdatoms->chargeA;
 832     krf              = _mm_set1_ps(fr->ic->k_rf);
 833     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 834     crf              = _mm_set1_ps(fr->ic->c_rf);
 835     nvdwtype         = fr->ntype;
 836     vdwparam         = fr->nbfp;
 837     vdwtype          = mdatoms->typeA;
 838
 839     vftab            = kernel_data->table_vdw->data;
 840     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 841
 842     /* Setup water-specific parameters */
 843     inr              = nlist->iinr[0];
 844     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 845     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 846     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 847     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 848
 849     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 850     rcutoff_scalar   = fr->rcoulomb;
 851     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 852     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 853
 854     /* Avoid stupid compiler warnings */
 855     jnrA = jnrB = jnrC = jnrD = 0;
 856     j_coord_offsetA = 0;
 857     j_coord_offsetB = 0;
 858     j_coord_offsetC = 0;
 859     j_coord_offsetD = 0;
 860
 861     outeriter        = 0;
 862     inneriter        = 0;
 863
 864     for(iidx=0;iidx<4*DIM;iidx++)
 865     {
 866         scratch[iidx] = 0.0;
 867     }
 868
 869     /* Start outer loop over neighborlists */
 870     for(iidx=0; iidx<nri; iidx++)
 871     {
 872         /* Load shift vector for this list */
 873         i_shift_offset   = DIM*shiftidx[iidx];
 874
 875         /* Load limits for loop over neighbors */
 876         j_index_start    = jindex[iidx];
 877         j_index_end      = jindex[iidx+1];
 878
 879         /* Get outer coordinate index */
 880         inr              = iinr[iidx];
 881         i_coord_offset   = DIM*inr;
 882
 883         /* Load i particle coords and add shift vector */
 884         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 885                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 886
 887         fix0             = _mm_setzero_ps();
 888         fiy0             = _mm_setzero_ps();
 889         fiz0             = _mm_setzero_ps();
 890         fix1             = _mm_setzero_ps();
 891         fiy1             = _mm_setzero_ps();
 892         fiz1             = _mm_setzero_ps();
 893         fix2             = _mm_setzero_ps();
 894         fiy2             = _mm_setzero_ps();
 895         fiz2             = _mm_setzero_ps();
 896         fix3             = _mm_setzero_ps();
 897         fiy3             = _mm_setzero_ps();
 898         fiz3             = _mm_setzero_ps();
 899
 900         /* Start inner kernel loop */
 901         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 902         {
 903
 904             /* Get j neighbor index, and coordinate index */
 905             jnrA             = jjnr[jidx];
 906             jnrB             = jjnr[jidx+1];
 907             jnrC             = jjnr[jidx+2];
 908             jnrD             = jjnr[jidx+3];
 909             j_coord_offsetA  = DIM*jnrA;
 910             j_coord_offsetB  = DIM*jnrB;
 911             j_coord_offsetC  = DIM*jnrC;
 912             j_coord_offsetD  = DIM*jnrD;
 913
 914             /* load j atom coordinates */
 915             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 916                                               x+j_coord_offsetC,x+j_coord_offsetD,
 917                                               &jx0,&jy0,&jz0);
 918
 919             /* Calculate displacement vector */
 920             dx00             = _mm_sub_ps(ix0,jx0);
 921             dy00             = _mm_sub_ps(iy0,jy0);
 922             dz00             = _mm_sub_ps(iz0,jz0);
 923             dx10             = _mm_sub_ps(ix1,jx0);
 924             dy10             = _mm_sub_ps(iy1,jy0);
 925             dz10             = _mm_sub_ps(iz1,jz0);
 926             dx20             = _mm_sub_ps(ix2,jx0);
 927             dy20             = _mm_sub_ps(iy2,jy0);
 928             dz20             = _mm_sub_ps(iz2,jz0);
 929             dx30             = _mm_sub_ps(ix3,jx0);
 930             dy30             = _mm_sub_ps(iy3,jy0);
 931             dz30             = _mm_sub_ps(iz3,jz0);
 932
 933             /* Calculate squared distance and things based on it */
 934             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 935             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 936             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 937             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 938
 939             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 940             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 941             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 942             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 943
 944             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 945             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 946             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 947
 948             /* Load parameters for j particles */
 949             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 950                                                               charge+jnrC+0,charge+jnrD+0);
 951             vdwjidx0A        = 2*vdwtype[jnrA+0];
 952             vdwjidx0B        = 2*vdwtype[jnrB+0];
 953             vdwjidx0C        = 2*vdwtype[jnrC+0];
 954             vdwjidx0D        = 2*vdwtype[jnrD+0];
 955
 956             fjx0             = _mm_setzero_ps();
 957             fjy0             = _mm_setzero_ps();
 958             fjz0             = _mm_setzero_ps();
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             r00              = _mm_mul_ps(rsq00,rinv00);
 965
 966             /* Compute parameters for interactions between i and j atoms */
 967             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 968                                          vdwparam+vdwioffset0+vdwjidx0B,
 969                                          vdwparam+vdwioffset0+vdwjidx0C,
 970                                          vdwparam+vdwioffset0+vdwjidx0D,
 971                                          &c6_00,&c12_00);
 972
 973             /* Calculate table index by multiplying r with table scale and truncate to integer */
 974             rt               = _mm_mul_ps(r00,vftabscale);
 975             vfitab           = _mm_cvttps_epi32(rt);
 976             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 977             vfitab           = _mm_slli_epi32(vfitab,3);
 978
 979             /* CUBIC SPLINE TABLE DISPERSION */
 980             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 981             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 982             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 983             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 984             _MM_TRANSPOSE4_PS(Y,F,G,H);
 985             Heps             = _mm_mul_ps(vfeps,H);
 986             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 987             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 988             fvdw6            = _mm_mul_ps(c6_00,FF);
 989
 990             /* CUBIC SPLINE TABLE REPULSION */
 991             vfitab           = _mm_add_epi32(vfitab,ifour);
 992             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 993             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 994             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 995             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 996             _MM_TRANSPOSE4_PS(Y,F,G,H);
 997             Heps             = _mm_mul_ps(vfeps,H);
 998             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 999             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1000             fvdw12           = _mm_mul_ps(c12_00,FF);
1001             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1002
1003             fscal            = fvdw;
1004
1005             /* Calculate temporary vectorial force */
1006             tx               = _mm_mul_ps(fscal,dx00);
1007             ty               = _mm_mul_ps(fscal,dy00);
1008             tz               = _mm_mul_ps(fscal,dz00);
1009
1010             /* Update vectorial force */
1011             fix0             = _mm_add_ps(fix0,tx);
1012             fiy0             = _mm_add_ps(fiy0,ty);
1013             fiz0             = _mm_add_ps(fiz0,tz);
1014
1015             fjx0             = _mm_add_ps(fjx0,tx);
1016             fjy0             = _mm_add_ps(fjy0,ty);
1017             fjz0             = _mm_add_ps(fjz0,tz);
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             if (gmx_mm_any_lt(rsq10,rcutoff2))
1024             {
1025
1026             /* Compute parameters for interactions between i and j atoms */
1027             qq10             = _mm_mul_ps(iq1,jq0);
1028
1029             /* REACTION-FIELD ELECTROSTATICS */
1030             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1031
1032             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1033
1034             fscal            = felec;
1035
1036             fscal            = _mm_and_ps(fscal,cutoff_mask);
1037
1038             /* Calculate temporary vectorial force */
1039             tx               = _mm_mul_ps(fscal,dx10);
1040             ty               = _mm_mul_ps(fscal,dy10);
1041             tz               = _mm_mul_ps(fscal,dz10);
1042
1043             /* Update vectorial force */
1044             fix1             = _mm_add_ps(fix1,tx);
1045             fiy1             = _mm_add_ps(fiy1,ty);
1046             fiz1             = _mm_add_ps(fiz1,tz);
1047
1048             fjx0             = _mm_add_ps(fjx0,tx);
1049             fjy0             = _mm_add_ps(fjy0,ty);
1050             fjz0             = _mm_add_ps(fjz0,tz);
1051
1052             }
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             if (gmx_mm_any_lt(rsq20,rcutoff2))
1059             {
1060
1061             /* Compute parameters for interactions between i and j atoms */
1062             qq20             = _mm_mul_ps(iq2,jq0);
1063
1064             /* REACTION-FIELD ELECTROSTATICS */
1065             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1066
1067             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1068
1069             fscal            = felec;
1070
1071             fscal            = _mm_and_ps(fscal,cutoff_mask);
1072
1073             /* Calculate temporary vectorial force */
1074             tx               = _mm_mul_ps(fscal,dx20);
1075             ty               = _mm_mul_ps(fscal,dy20);
1076             tz               = _mm_mul_ps(fscal,dz20);
1077
1078             /* Update vectorial force */
1079             fix2             = _mm_add_ps(fix2,tx);
1080             fiy2             = _mm_add_ps(fiy2,ty);
1081             fiz2             = _mm_add_ps(fiz2,tz);
1082
1083             fjx0             = _mm_add_ps(fjx0,tx);
1084             fjy0             = _mm_add_ps(fjy0,ty);
1085             fjz0             = _mm_add_ps(fjz0,tz);
1086
1087             }
1088
1089             /**************************
1090              * CALCULATE INTERACTIONS *
1091              **************************/
1092
1093             if (gmx_mm_any_lt(rsq30,rcutoff2))
1094             {
1095
1096             /* Compute parameters for interactions between i and j atoms */
1097             qq30             = _mm_mul_ps(iq3,jq0);
1098
1099             /* REACTION-FIELD ELECTROSTATICS */
1100             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1101
1102             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1103
1104             fscal            = felec;
1105
1106             fscal            = _mm_and_ps(fscal,cutoff_mask);
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm_mul_ps(fscal,dx30);
1110             ty               = _mm_mul_ps(fscal,dy30);
1111             tz               = _mm_mul_ps(fscal,dz30);
1112
1113             /* Update vectorial force */
1114             fix3             = _mm_add_ps(fix3,tx);
1115             fiy3             = _mm_add_ps(fiy3,ty);
1116             fiz3             = _mm_add_ps(fiz3,tz);
1117
1118             fjx0             = _mm_add_ps(fjx0,tx);
1119             fjy0             = _mm_add_ps(fjy0,ty);
1120             fjz0             = _mm_add_ps(fjz0,tz);
1121
1122             }
1123
1124             fjptrA             = f+j_coord_offsetA;
1125             fjptrB             = f+j_coord_offsetB;
1126             fjptrC             = f+j_coord_offsetC;
1127             fjptrD             = f+j_coord_offsetD;
1128
1129             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1130
1131             /* Inner loop uses 138 flops */
1132         }
1133
1134         if(jidx<j_index_end)
1135         {
1136
1137             /* Get j neighbor index, and coordinate index */
1138             jnrlistA         = jjnr[jidx];
1139             jnrlistB         = jjnr[jidx+1];
1140             jnrlistC         = jjnr[jidx+2];
1141             jnrlistD         = jjnr[jidx+3];
1142             /* Sign of each element will be negative for non-real atoms.
1143              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1144              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1145              */
1146             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1147             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1148             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1149             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1150             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1151             j_coord_offsetA  = DIM*jnrA;
1152             j_coord_offsetB  = DIM*jnrB;
1153             j_coord_offsetC  = DIM*jnrC;
1154             j_coord_offsetD  = DIM*jnrD;
1155
1156             /* load j atom coordinates */
1157             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1158                                               x+j_coord_offsetC,x+j_coord_offsetD,
1159                                               &jx0,&jy0,&jz0);
1160
1161             /* Calculate displacement vector */
1162             dx00             = _mm_sub_ps(ix0,jx0);
1163             dy00             = _mm_sub_ps(iy0,jy0);
1164             dz00             = _mm_sub_ps(iz0,jz0);
1165             dx10             = _mm_sub_ps(ix1,jx0);
1166             dy10             = _mm_sub_ps(iy1,jy0);
1167             dz10             = _mm_sub_ps(iz1,jz0);
1168             dx20             = _mm_sub_ps(ix2,jx0);
1169             dy20             = _mm_sub_ps(iy2,jy0);
1170             dz20             = _mm_sub_ps(iz2,jz0);
1171             dx30             = _mm_sub_ps(ix3,jx0);
1172             dy30             = _mm_sub_ps(iy3,jy0);
1173             dz30             = _mm_sub_ps(iz3,jz0);
1174
1175             /* Calculate squared distance and things based on it */
1176             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1177             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1178             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1179             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1180
1181             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1182             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1183             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1184             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1185
1186             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1187             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1188             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1189
1190             /* Load parameters for j particles */
1191             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1192                                                               charge+jnrC+0,charge+jnrD+0);
1193             vdwjidx0A        = 2*vdwtype[jnrA+0];
1194             vdwjidx0B        = 2*vdwtype[jnrB+0];
1195             vdwjidx0C        = 2*vdwtype[jnrC+0];
1196             vdwjidx0D        = 2*vdwtype[jnrD+0];
1197
1198             fjx0             = _mm_setzero_ps();
1199             fjy0             = _mm_setzero_ps();
1200             fjz0             = _mm_setzero_ps();
1201
1202             /**************************
1203              * CALCULATE INTERACTIONS *
1204              **************************/
1205
1206             r00              = _mm_mul_ps(rsq00,rinv00);
1207             r00              = _mm_andnot_ps(dummy_mask,r00);
1208
1209             /* Compute parameters for interactions between i and j atoms */
1210             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1211                                          vdwparam+vdwioffset0+vdwjidx0B,
1212                                          vdwparam+vdwioffset0+vdwjidx0C,
1213                                          vdwparam+vdwioffset0+vdwjidx0D,
1214                                          &c6_00,&c12_00);
1215
1216             /* Calculate table index by multiplying r with table scale and truncate to integer */
1217             rt               = _mm_mul_ps(r00,vftabscale);
1218             vfitab           = _mm_cvttps_epi32(rt);
1219             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1220             vfitab           = _mm_slli_epi32(vfitab,3);
1221
1222             /* CUBIC SPLINE TABLE DISPERSION */
1223             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1224             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1225             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1226             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1227             _MM_TRANSPOSE4_PS(Y,F,G,H);
1228             Heps             = _mm_mul_ps(vfeps,H);
1229             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1230             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1231             fvdw6            = _mm_mul_ps(c6_00,FF);
1232
1233             /* CUBIC SPLINE TABLE REPULSION */
1234             vfitab           = _mm_add_epi32(vfitab,ifour);
1235             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1236             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1237             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1238             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1239             _MM_TRANSPOSE4_PS(Y,F,G,H);
1240             Heps             = _mm_mul_ps(vfeps,H);
1241             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1242             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1243             fvdw12           = _mm_mul_ps(c12_00,FF);
1244             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1245
1246             fscal            = fvdw;
1247
1248             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1249
1250             /* Calculate temporary vectorial force */
1251             tx               = _mm_mul_ps(fscal,dx00);
1252             ty               = _mm_mul_ps(fscal,dy00);
1253             tz               = _mm_mul_ps(fscal,dz00);
1254
1255             /* Update vectorial force */
1256             fix0             = _mm_add_ps(fix0,tx);
1257             fiy0             = _mm_add_ps(fiy0,ty);
1258             fiz0             = _mm_add_ps(fiz0,tz);
1259
1260             fjx0             = _mm_add_ps(fjx0,tx);
1261             fjy0             = _mm_add_ps(fjy0,ty);
1262             fjz0             = _mm_add_ps(fjz0,tz);
1263
1264             /**************************
1265              * CALCULATE INTERACTIONS *
1266              **************************/
1267
1268             if (gmx_mm_any_lt(rsq10,rcutoff2))
1269             {
1270
1271             /* Compute parameters for interactions between i and j atoms */
1272             qq10             = _mm_mul_ps(iq1,jq0);
1273
1274             /* REACTION-FIELD ELECTROSTATICS */
1275             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1276
1277             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1278
1279             fscal            = felec;
1280
1281             fscal            = _mm_and_ps(fscal,cutoff_mask);
1282
1283             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm_mul_ps(fscal,dx10);
1287             ty               = _mm_mul_ps(fscal,dy10);
1288             tz               = _mm_mul_ps(fscal,dz10);
1289
1290             /* Update vectorial force */
1291             fix1             = _mm_add_ps(fix1,tx);
1292             fiy1             = _mm_add_ps(fiy1,ty);
1293             fiz1             = _mm_add_ps(fiz1,tz);
1294
1295             fjx0             = _mm_add_ps(fjx0,tx);
1296             fjy0             = _mm_add_ps(fjy0,ty);
1297             fjz0             = _mm_add_ps(fjz0,tz);
1298
1299             }
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             if (gmx_mm_any_lt(rsq20,rcutoff2))
1306             {
1307
1308             /* Compute parameters for interactions between i and j atoms */
1309             qq20             = _mm_mul_ps(iq2,jq0);
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1313
1314             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1315
1316             fscal            = felec;
1317
1318             fscal            = _mm_and_ps(fscal,cutoff_mask);
1319
1320             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1321
1322             /* Calculate temporary vectorial force */
1323             tx               = _mm_mul_ps(fscal,dx20);
1324             ty               = _mm_mul_ps(fscal,dy20);
1325             tz               = _mm_mul_ps(fscal,dz20);
1326
1327             /* Update vectorial force */
1328             fix2             = _mm_add_ps(fix2,tx);
1329             fiy2             = _mm_add_ps(fiy2,ty);
1330             fiz2             = _mm_add_ps(fiz2,tz);
1331
1332             fjx0             = _mm_add_ps(fjx0,tx);
1333             fjy0             = _mm_add_ps(fjy0,ty);
1334             fjz0             = _mm_add_ps(fjz0,tz);
1335
1336             }
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             if (gmx_mm_any_lt(rsq30,rcutoff2))
1343             {
1344
1345             /* Compute parameters for interactions between i and j atoms */
1346             qq30             = _mm_mul_ps(iq3,jq0);
1347
1348             /* REACTION-FIELD ELECTROSTATICS */
1349             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1350
1351             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1352
1353             fscal            = felec;
1354
1355             fscal            = _mm_and_ps(fscal,cutoff_mask);
1356
1357             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1358
1359             /* Calculate temporary vectorial force */
1360             tx               = _mm_mul_ps(fscal,dx30);
1361             ty               = _mm_mul_ps(fscal,dy30);
1362             tz               = _mm_mul_ps(fscal,dz30);
1363
1364             /* Update vectorial force */
1365             fix3             = _mm_add_ps(fix3,tx);
1366             fiy3             = _mm_add_ps(fiy3,ty);
1367             fiz3             = _mm_add_ps(fiz3,tz);
1368
1369             fjx0             = _mm_add_ps(fjx0,tx);
1370             fjy0             = _mm_add_ps(fjy0,ty);
1371             fjz0             = _mm_add_ps(fjz0,tz);
1372
1373             }
1374
1375             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1376             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1377             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1378             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1379
1380             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1381
1382             /* Inner loop uses 139 flops */
1383         }
1384
1385         /* End of innermost loop */
1386
1387         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1388                                               f+i_coord_offset,fshift+i_shift_offset);
1389
1390         /* Increment number of inner iterations */
1391         inneriter                  += j_index_end - j_index_start;
1392
1393         /* Outer loop uses 24 flops */
1394     }
1395
1396     /* Increment number of outer iterations */
1397     outeriter        += nri;
1398
1399     /* Update outer/inner flops */
1400
1401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*139);
1402 }