src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     __m128           dummy_mask,cutoff_mask;
  96     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  97     __m128           one     = _mm_set1_ps(1.0);
  98     __m128           two     = _mm_set1_ps(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_ps(fr->ic->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm_set1_ps(fr->ic->k_rf);
 113     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 114     crf              = _mm_set1_ps(fr->ic->c_rf);
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 119     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 120     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 121
 122     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 123     rcutoff_scalar   = fr->ic->rcoulomb;
 124     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 125     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     for(iidx=0;iidx<4*DIM;iidx++)
 138     {
 139         scratch[iidx] = 0.0;
 140     }
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 158                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 159
 160         fix0             = _mm_setzero_ps();
 161         fiy0             = _mm_setzero_ps();
 162         fiz0             = _mm_setzero_ps();
 163         fix1             = _mm_setzero_ps();
 164         fiy1             = _mm_setzero_ps();
 165         fiz1             = _mm_setzero_ps();
 166         fix2             = _mm_setzero_ps();
 167         fiy2             = _mm_setzero_ps();
 168         fiz2             = _mm_setzero_ps();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm_setzero_ps();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             jnrC             = jjnr[jidx+2];
 181             jnrD             = jjnr[jidx+3];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184             j_coord_offsetC  = DIM*jnrC;
 185             j_coord_offsetD  = DIM*jnrD;
 186
 187             /* load j atom coordinates */
 188             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 189                                               x+j_coord_offsetC,x+j_coord_offsetD,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _mm_sub_ps(ix0,jx0);
 194             dy00             = _mm_sub_ps(iy0,jy0);
 195             dz00             = _mm_sub_ps(iz0,jz0);
 196             dx10             = _mm_sub_ps(ix1,jx0);
 197             dy10             = _mm_sub_ps(iy1,jy0);
 198             dz10             = _mm_sub_ps(iz1,jz0);
 199             dx20             = _mm_sub_ps(ix2,jx0);
 200             dy20             = _mm_sub_ps(iy2,jy0);
 201             dz20             = _mm_sub_ps(iz2,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 205             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 206             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 207
 208             rinv00           = sse2_invsqrt_f(rsq00);
 209             rinv10           = sse2_invsqrt_f(rsq10);
 210             rinv20           = sse2_invsqrt_f(rsq20);
 211
 212             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 213             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 214             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 218                                                               charge+jnrC+0,charge+jnrD+0);
 219
 220             fjx0             = _mm_setzero_ps();
 221             fjy0             = _mm_setzero_ps();
 222             fjz0             = _mm_setzero_ps();
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             if (gmx_mm_any_lt(rsq00,rcutoff2))
 229             {
 230
 231             /* Compute parameters for interactions between i and j atoms */
 232             qq00             = _mm_mul_ps(iq0,jq0);
 233
 234             /* REACTION-FIELD ELECTROSTATICS */
 235             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 236             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 237
 238             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 239
 240             /* Update potential sum for this i atom from the interaction with this j atom. */
 241             velec            = _mm_and_ps(velec,cutoff_mask);
 242             velecsum         = _mm_add_ps(velecsum,velec);
 243
 244             fscal            = felec;
 245
 246             fscal            = _mm_and_ps(fscal,cutoff_mask);
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = _mm_mul_ps(fscal,dx00);
 250             ty               = _mm_mul_ps(fscal,dy00);
 251             tz               = _mm_mul_ps(fscal,dz00);
 252
 253             /* Update vectorial force */
 254             fix0             = _mm_add_ps(fix0,tx);
 255             fiy0             = _mm_add_ps(fiy0,ty);
 256             fiz0             = _mm_add_ps(fiz0,tz);
 257
 258             fjx0             = _mm_add_ps(fjx0,tx);
 259             fjy0             = _mm_add_ps(fjy0,ty);
 260             fjz0             = _mm_add_ps(fjz0,tz);
 261
 262             }
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             if (gmx_mm_any_lt(rsq10,rcutoff2))
 269             {
 270
 271             /* Compute parameters for interactions between i and j atoms */
 272             qq10             = _mm_mul_ps(iq1,jq0);
 273
 274             /* REACTION-FIELD ELECTROSTATICS */
 275             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 276             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 277
 278             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velec            = _mm_and_ps(velec,cutoff_mask);
 282             velecsum         = _mm_add_ps(velecsum,velec);
 283
 284             fscal            = felec;
 285
 286             fscal            = _mm_and_ps(fscal,cutoff_mask);
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = _mm_mul_ps(fscal,dx10);
 290             ty               = _mm_mul_ps(fscal,dy10);
 291             tz               = _mm_mul_ps(fscal,dz10);
 292
 293             /* Update vectorial force */
 294             fix1             = _mm_add_ps(fix1,tx);
 295             fiy1             = _mm_add_ps(fiy1,ty);
 296             fiz1             = _mm_add_ps(fiz1,tz);
 297
 298             fjx0             = _mm_add_ps(fjx0,tx);
 299             fjy0             = _mm_add_ps(fjy0,ty);
 300             fjz0             = _mm_add_ps(fjz0,tz);
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_mm_any_lt(rsq20,rcutoff2))
 309             {
 310
 311             /* Compute parameters for interactions between i and j atoms */
 312             qq20             = _mm_mul_ps(iq2,jq0);
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 316             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 317
 318             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velec            = _mm_and_ps(velec,cutoff_mask);
 322             velecsum         = _mm_add_ps(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             fscal            = _mm_and_ps(fscal,cutoff_mask);
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = _mm_mul_ps(fscal,dx20);
 330             ty               = _mm_mul_ps(fscal,dy20);
 331             tz               = _mm_mul_ps(fscal,dz20);
 332
 333             /* Update vectorial force */
 334             fix2             = _mm_add_ps(fix2,tx);
 335             fiy2             = _mm_add_ps(fiy2,ty);
 336             fiz2             = _mm_add_ps(fiz2,tz);
 337
 338             fjx0             = _mm_add_ps(fjx0,tx);
 339             fjy0             = _mm_add_ps(fjy0,ty);
 340             fjz0             = _mm_add_ps(fjz0,tz);
 341
 342             }
 343
 344             fjptrA             = f+j_coord_offsetA;
 345             fjptrB             = f+j_coord_offsetB;
 346             fjptrC             = f+j_coord_offsetC;
 347             fjptrD             = f+j_coord_offsetD;
 348
 349             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 350
 351             /* Inner loop uses 108 flops */
 352         }
 353
 354         if(jidx<j_index_end)
 355         {
 356
 357             /* Get j neighbor index, and coordinate index */
 358             jnrlistA         = jjnr[jidx];
 359             jnrlistB         = jjnr[jidx+1];
 360             jnrlistC         = jjnr[jidx+2];
 361             jnrlistD         = jjnr[jidx+3];
 362             /* Sign of each element will be negative for non-real atoms.
 363              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 364              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 365              */
 366             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 367             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 368             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 369             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 370             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 371             j_coord_offsetA  = DIM*jnrA;
 372             j_coord_offsetB  = DIM*jnrB;
 373             j_coord_offsetC  = DIM*jnrC;
 374             j_coord_offsetD  = DIM*jnrD;
 375
 376             /* load j atom coordinates */
 377             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 378                                               x+j_coord_offsetC,x+j_coord_offsetD,
 379                                               &jx0,&jy0,&jz0);
 380
 381             /* Calculate displacement vector */
 382             dx00             = _mm_sub_ps(ix0,jx0);
 383             dy00             = _mm_sub_ps(iy0,jy0);
 384             dz00             = _mm_sub_ps(iz0,jz0);
 385             dx10             = _mm_sub_ps(ix1,jx0);
 386             dy10             = _mm_sub_ps(iy1,jy0);
 387             dz10             = _mm_sub_ps(iz1,jz0);
 388             dx20             = _mm_sub_ps(ix2,jx0);
 389             dy20             = _mm_sub_ps(iy2,jy0);
 390             dz20             = _mm_sub_ps(iz2,jz0);
 391
 392             /* Calculate squared distance and things based on it */
 393             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 394             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 395             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 396
 397             rinv00           = sse2_invsqrt_f(rsq00);
 398             rinv10           = sse2_invsqrt_f(rsq10);
 399             rinv20           = sse2_invsqrt_f(rsq20);
 400
 401             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 402             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 403             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 404
 405             /* Load parameters for j particles */
 406             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 407                                                               charge+jnrC+0,charge+jnrD+0);
 408
 409             fjx0             = _mm_setzero_ps();
 410             fjy0             = _mm_setzero_ps();
 411             fjz0             = _mm_setzero_ps();
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             if (gmx_mm_any_lt(rsq00,rcutoff2))
 418             {
 419
 420             /* Compute parameters for interactions between i and j atoms */
 421             qq00             = _mm_mul_ps(iq0,jq0);
 422
 423             /* REACTION-FIELD ELECTROSTATICS */
 424             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 425             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 426
 427             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velec            = _mm_and_ps(velec,cutoff_mask);
 431             velec            = _mm_andnot_ps(dummy_mask,velec);
 432             velecsum         = _mm_add_ps(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             fscal            = _mm_and_ps(fscal,cutoff_mask);
 437
 438             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm_mul_ps(fscal,dx00);
 442             ty               = _mm_mul_ps(fscal,dy00);
 443             tz               = _mm_mul_ps(fscal,dz00);
 444
 445             /* Update vectorial force */
 446             fix0             = _mm_add_ps(fix0,tx);
 447             fiy0             = _mm_add_ps(fiy0,ty);
 448             fiz0             = _mm_add_ps(fiz0,tz);
 449
 450             fjx0             = _mm_add_ps(fjx0,tx);
 451             fjy0             = _mm_add_ps(fjy0,ty);
 452             fjz0             = _mm_add_ps(fjz0,tz);
 453
 454             }
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             if (gmx_mm_any_lt(rsq10,rcutoff2))
 461             {
 462
 463             /* Compute parameters for interactions between i and j atoms */
 464             qq10             = _mm_mul_ps(iq1,jq0);
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 468             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 469
 470             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velec            = _mm_and_ps(velec,cutoff_mask);
 474             velec            = _mm_andnot_ps(dummy_mask,velec);
 475             velecsum         = _mm_add_ps(velecsum,velec);
 476
 477             fscal            = felec;
 478
 479             fscal            = _mm_and_ps(fscal,cutoff_mask);
 480
 481             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm_mul_ps(fscal,dx10);
 485             ty               = _mm_mul_ps(fscal,dy10);
 486             tz               = _mm_mul_ps(fscal,dz10);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm_add_ps(fix1,tx);
 490             fiy1             = _mm_add_ps(fiy1,ty);
 491             fiz1             = _mm_add_ps(fiz1,tz);
 492
 493             fjx0             = _mm_add_ps(fjx0,tx);
 494             fjy0             = _mm_add_ps(fjy0,ty);
 495             fjz0             = _mm_add_ps(fjz0,tz);
 496
 497             }
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             if (gmx_mm_any_lt(rsq20,rcutoff2))
 504             {
 505
 506             /* Compute parameters for interactions between i and j atoms */
 507             qq20             = _mm_mul_ps(iq2,jq0);
 508
 509             /* REACTION-FIELD ELECTROSTATICS */
 510             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 511             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 512
 513             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 514
 515             /* Update potential sum for this i atom from the interaction with this j atom. */
 516             velec            = _mm_and_ps(velec,cutoff_mask);
 517             velec            = _mm_andnot_ps(dummy_mask,velec);
 518             velecsum         = _mm_add_ps(velecsum,velec);
 519
 520             fscal            = felec;
 521
 522             fscal            = _mm_and_ps(fscal,cutoff_mask);
 523
 524             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = _mm_mul_ps(fscal,dx20);
 528             ty               = _mm_mul_ps(fscal,dy20);
 529             tz               = _mm_mul_ps(fscal,dz20);
 530
 531             /* Update vectorial force */
 532             fix2             = _mm_add_ps(fix2,tx);
 533             fiy2             = _mm_add_ps(fiy2,ty);
 534             fiz2             = _mm_add_ps(fiz2,tz);
 535
 536             fjx0             = _mm_add_ps(fjx0,tx);
 537             fjy0             = _mm_add_ps(fjy0,ty);
 538             fjz0             = _mm_add_ps(fjz0,tz);
 539
 540             }
 541
 542             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 543             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 544             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 545             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 546
 547             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 548
 549             /* Inner loop uses 108 flops */
 550         }
 551
 552         /* End of innermost loop */
 553
 554         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 555                                               f+i_coord_offset,fshift+i_shift_offset);
 556
 557         ggid                        = gid[iidx];
 558         /* Update potential energies */
 559         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 560
 561         /* Increment number of inner iterations */
 562         inneriter                  += j_index_end - j_index_start;
 563
 564         /* Outer loop uses 19 flops */
 565     }
 566
 567     /* Increment number of outer iterations */
 568     outeriter        += nri;
 569
 570     /* Update outer/inner flops */
 571
 572     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*108);
 573 }
 574 /*
 575  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_single
 576  * Electrostatics interaction: ReactionField
 577  * VdW interaction:            None
 578  * Geometry:                   Water3-Particle
 579  * Calculate force/pot:        Force
 580  */
 581 void
 582 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_single
 583                     (t_nblist                    * gmx_restrict       nlist,
 584                      rvec                        * gmx_restrict          xx,
 585                      rvec                        * gmx_restrict          ff,
 586                      struct t_forcerec           * gmx_restrict          fr,
 587                      t_mdatoms                   * gmx_restrict     mdatoms,
 588                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 589                      t_nrnb                      * gmx_restrict        nrnb)
 590 {
 591     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 592      * just 0 for non-waters.
 593      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 594      * jnr indices corresponding to data put in the four positions in the SIMD register.
 595      */
 596     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 597     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 598     int              jnrA,jnrB,jnrC,jnrD;
 599     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 600     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 601     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 602     real             rcutoff_scalar;
 603     real             *shiftvec,*fshift,*x,*f;
 604     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 605     real             scratch[4*DIM];
 606     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 607     int              vdwioffset0;
 608     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 609     int              vdwioffset1;
 610     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 611     int              vdwioffset2;
 612     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 613     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 614     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 615     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 616     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 617     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 618     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 619     real             *charge;
 620     __m128           dummy_mask,cutoff_mask;
 621     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 622     __m128           one     = _mm_set1_ps(1.0);
 623     __m128           two     = _mm_set1_ps(2.0);
 624     x                = xx[0];
 625     f                = ff[0];
 626
 627     nri              = nlist->nri;
 628     iinr             = nlist->iinr;
 629     jindex           = nlist->jindex;
 630     jjnr             = nlist->jjnr;
 631     shiftidx         = nlist->shift;
 632     gid              = nlist->gid;
 633     shiftvec         = fr->shift_vec[0];
 634     fshift           = fr->fshift[0];
 635     facel            = _mm_set1_ps(fr->ic->epsfac);
 636     charge           = mdatoms->chargeA;
 637     krf              = _mm_set1_ps(fr->ic->k_rf);
 638     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 639     crf              = _mm_set1_ps(fr->ic->c_rf);
 640
 641     /* Setup water-specific parameters */
 642     inr              = nlist->iinr[0];
 643     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 644     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 645     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 646
 647     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 648     rcutoff_scalar   = fr->ic->rcoulomb;
 649     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 650     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 651
 652     /* Avoid stupid compiler warnings */
 653     jnrA = jnrB = jnrC = jnrD = 0;
 654     j_coord_offsetA = 0;
 655     j_coord_offsetB = 0;
 656     j_coord_offsetC = 0;
 657     j_coord_offsetD = 0;
 658
 659     outeriter        = 0;
 660     inneriter        = 0;
 661
 662     for(iidx=0;iidx<4*DIM;iidx++)
 663     {
 664         scratch[iidx] = 0.0;
 665     }
 666
 667     /* Start outer loop over neighborlists */
 668     for(iidx=0; iidx<nri; iidx++)
 669     {
 670         /* Load shift vector for this list */
 671         i_shift_offset   = DIM*shiftidx[iidx];
 672
 673         /* Load limits for loop over neighbors */
 674         j_index_start    = jindex[iidx];
 675         j_index_end      = jindex[iidx+1];
 676
 677         /* Get outer coordinate index */
 678         inr              = iinr[iidx];
 679         i_coord_offset   = DIM*inr;
 680
 681         /* Load i particle coords and add shift vector */
 682         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 683                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 684
 685         fix0             = _mm_setzero_ps();
 686         fiy0             = _mm_setzero_ps();
 687         fiz0             = _mm_setzero_ps();
 688         fix1             = _mm_setzero_ps();
 689         fiy1             = _mm_setzero_ps();
 690         fiz1             = _mm_setzero_ps();
 691         fix2             = _mm_setzero_ps();
 692         fiy2             = _mm_setzero_ps();
 693         fiz2             = _mm_setzero_ps();
 694
 695         /* Start inner kernel loop */
 696         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 697         {
 698
 699             /* Get j neighbor index, and coordinate index */
 700             jnrA             = jjnr[jidx];
 701             jnrB             = jjnr[jidx+1];
 702             jnrC             = jjnr[jidx+2];
 703             jnrD             = jjnr[jidx+3];
 704             j_coord_offsetA  = DIM*jnrA;
 705             j_coord_offsetB  = DIM*jnrB;
 706             j_coord_offsetC  = DIM*jnrC;
 707             j_coord_offsetD  = DIM*jnrD;
 708
 709             /* load j atom coordinates */
 710             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 711                                               x+j_coord_offsetC,x+j_coord_offsetD,
 712                                               &jx0,&jy0,&jz0);
 713
 714             /* Calculate displacement vector */
 715             dx00             = _mm_sub_ps(ix0,jx0);
 716             dy00             = _mm_sub_ps(iy0,jy0);
 717             dz00             = _mm_sub_ps(iz0,jz0);
 718             dx10             = _mm_sub_ps(ix1,jx0);
 719             dy10             = _mm_sub_ps(iy1,jy0);
 720             dz10             = _mm_sub_ps(iz1,jz0);
 721             dx20             = _mm_sub_ps(ix2,jx0);
 722             dy20             = _mm_sub_ps(iy2,jy0);
 723             dz20             = _mm_sub_ps(iz2,jz0);
 724
 725             /* Calculate squared distance and things based on it */
 726             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 727             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 728             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 729
 730             rinv00           = sse2_invsqrt_f(rsq00);
 731             rinv10           = sse2_invsqrt_f(rsq10);
 732             rinv20           = sse2_invsqrt_f(rsq20);
 733
 734             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 735             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 736             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 737
 738             /* Load parameters for j particles */
 739             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 740                                                               charge+jnrC+0,charge+jnrD+0);
 741
 742             fjx0             = _mm_setzero_ps();
 743             fjy0             = _mm_setzero_ps();
 744             fjz0             = _mm_setzero_ps();
 745
 746             /**************************
 747              * CALCULATE INTERACTIONS *
 748              **************************/
 749
 750             if (gmx_mm_any_lt(rsq00,rcutoff2))
 751             {
 752
 753             /* Compute parameters for interactions between i and j atoms */
 754             qq00             = _mm_mul_ps(iq0,jq0);
 755
 756             /* REACTION-FIELD ELECTROSTATICS */
 757             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 758
 759             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 760
 761             fscal            = felec;
 762
 763             fscal            = _mm_and_ps(fscal,cutoff_mask);
 764
 765             /* Calculate temporary vectorial force */
 766             tx               = _mm_mul_ps(fscal,dx00);
 767             ty               = _mm_mul_ps(fscal,dy00);
 768             tz               = _mm_mul_ps(fscal,dz00);
 769
 770             /* Update vectorial force */
 771             fix0             = _mm_add_ps(fix0,tx);
 772             fiy0             = _mm_add_ps(fiy0,ty);
 773             fiz0             = _mm_add_ps(fiz0,tz);
 774
 775             fjx0             = _mm_add_ps(fjx0,tx);
 776             fjy0             = _mm_add_ps(fjy0,ty);
 777             fjz0             = _mm_add_ps(fjz0,tz);
 778
 779             }
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             if (gmx_mm_any_lt(rsq10,rcutoff2))
 786             {
 787
 788             /* Compute parameters for interactions between i and j atoms */
 789             qq10             = _mm_mul_ps(iq1,jq0);
 790
 791             /* REACTION-FIELD ELECTROSTATICS */
 792             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 793
 794             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 795
 796             fscal            = felec;
 797
 798             fscal            = _mm_and_ps(fscal,cutoff_mask);
 799
 800             /* Calculate temporary vectorial force */
 801             tx               = _mm_mul_ps(fscal,dx10);
 802             ty               = _mm_mul_ps(fscal,dy10);
 803             tz               = _mm_mul_ps(fscal,dz10);
 804
 805             /* Update vectorial force */
 806             fix1             = _mm_add_ps(fix1,tx);
 807             fiy1             = _mm_add_ps(fiy1,ty);
 808             fiz1             = _mm_add_ps(fiz1,tz);
 809
 810             fjx0             = _mm_add_ps(fjx0,tx);
 811             fjy0             = _mm_add_ps(fjy0,ty);
 812             fjz0             = _mm_add_ps(fjz0,tz);
 813
 814             }
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             if (gmx_mm_any_lt(rsq20,rcutoff2))
 821             {
 822
 823             /* Compute parameters for interactions between i and j atoms */
 824             qq20             = _mm_mul_ps(iq2,jq0);
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 828
 829             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 830
 831             fscal            = felec;
 832
 833             fscal            = _mm_and_ps(fscal,cutoff_mask);
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_ps(fscal,dx20);
 837             ty               = _mm_mul_ps(fscal,dy20);
 838             tz               = _mm_mul_ps(fscal,dz20);
 839
 840             /* Update vectorial force */
 841             fix2             = _mm_add_ps(fix2,tx);
 842             fiy2             = _mm_add_ps(fiy2,ty);
 843             fiz2             = _mm_add_ps(fiz2,tz);
 844
 845             fjx0             = _mm_add_ps(fjx0,tx);
 846             fjy0             = _mm_add_ps(fjy0,ty);
 847             fjz0             = _mm_add_ps(fjz0,tz);
 848
 849             }
 850
 851             fjptrA             = f+j_coord_offsetA;
 852             fjptrB             = f+j_coord_offsetB;
 853             fjptrC             = f+j_coord_offsetC;
 854             fjptrD             = f+j_coord_offsetD;
 855
 856             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 857
 858             /* Inner loop uses 90 flops */
 859         }
 860
 861         if(jidx<j_index_end)
 862         {
 863
 864             /* Get j neighbor index, and coordinate index */
 865             jnrlistA         = jjnr[jidx];
 866             jnrlistB         = jjnr[jidx+1];
 867             jnrlistC         = jjnr[jidx+2];
 868             jnrlistD         = jjnr[jidx+3];
 869             /* Sign of each element will be negative for non-real atoms.
 870              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 871              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 872              */
 873             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 874             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 875             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 876             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 877             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 878             j_coord_offsetA  = DIM*jnrA;
 879             j_coord_offsetB  = DIM*jnrB;
 880             j_coord_offsetC  = DIM*jnrC;
 881             j_coord_offsetD  = DIM*jnrD;
 882
 883             /* load j atom coordinates */
 884             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 885                                               x+j_coord_offsetC,x+j_coord_offsetD,
 886                                               &jx0,&jy0,&jz0);
 887
 888             /* Calculate displacement vector */
 889             dx00             = _mm_sub_ps(ix0,jx0);
 890             dy00             = _mm_sub_ps(iy0,jy0);
 891             dz00             = _mm_sub_ps(iz0,jz0);
 892             dx10             = _mm_sub_ps(ix1,jx0);
 893             dy10             = _mm_sub_ps(iy1,jy0);
 894             dz10             = _mm_sub_ps(iz1,jz0);
 895             dx20             = _mm_sub_ps(ix2,jx0);
 896             dy20             = _mm_sub_ps(iy2,jy0);
 897             dz20             = _mm_sub_ps(iz2,jz0);
 898
 899             /* Calculate squared distance and things based on it */
 900             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 901             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 902             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 903
 904             rinv00           = sse2_invsqrt_f(rsq00);
 905             rinv10           = sse2_invsqrt_f(rsq10);
 906             rinv20           = sse2_invsqrt_f(rsq20);
 907
 908             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 909             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 910             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 911
 912             /* Load parameters for j particles */
 913             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 914                                                               charge+jnrC+0,charge+jnrD+0);
 915
 916             fjx0             = _mm_setzero_ps();
 917             fjy0             = _mm_setzero_ps();
 918             fjz0             = _mm_setzero_ps();
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             if (gmx_mm_any_lt(rsq00,rcutoff2))
 925             {
 926
 927             /* Compute parameters for interactions between i and j atoms */
 928             qq00             = _mm_mul_ps(iq0,jq0);
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 932
 933             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 934
 935             fscal            = felec;
 936
 937             fscal            = _mm_and_ps(fscal,cutoff_mask);
 938
 939             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 940
 941             /* Calculate temporary vectorial force */
 942             tx               = _mm_mul_ps(fscal,dx00);
 943             ty               = _mm_mul_ps(fscal,dy00);
 944             tz               = _mm_mul_ps(fscal,dz00);
 945
 946             /* Update vectorial force */
 947             fix0             = _mm_add_ps(fix0,tx);
 948             fiy0             = _mm_add_ps(fiy0,ty);
 949             fiz0             = _mm_add_ps(fiz0,tz);
 950
 951             fjx0             = _mm_add_ps(fjx0,tx);
 952             fjy0             = _mm_add_ps(fjy0,ty);
 953             fjz0             = _mm_add_ps(fjz0,tz);
 954
 955             }
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             if (gmx_mm_any_lt(rsq10,rcutoff2))
 962             {
 963
 964             /* Compute parameters for interactions between i and j atoms */
 965             qq10             = _mm_mul_ps(iq1,jq0);
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 969
 970             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 971
 972             fscal            = felec;
 973
 974             fscal            = _mm_and_ps(fscal,cutoff_mask);
 975
 976             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 977
 978             /* Calculate temporary vectorial force */
 979             tx               = _mm_mul_ps(fscal,dx10);
 980             ty               = _mm_mul_ps(fscal,dy10);
 981             tz               = _mm_mul_ps(fscal,dz10);
 982
 983             /* Update vectorial force */
 984             fix1             = _mm_add_ps(fix1,tx);
 985             fiy1             = _mm_add_ps(fiy1,ty);
 986             fiz1             = _mm_add_ps(fiz1,tz);
 987
 988             fjx0             = _mm_add_ps(fjx0,tx);
 989             fjy0             = _mm_add_ps(fjy0,ty);
 990             fjz0             = _mm_add_ps(fjz0,tz);
 991
 992             }
 993
 994             /**************************
 995              * CALCULATE INTERACTIONS *
 996              **************************/
 997
 998             if (gmx_mm_any_lt(rsq20,rcutoff2))
 999             {
1000
1001             /* Compute parameters for interactions between i and j atoms */
1002             qq20             = _mm_mul_ps(iq2,jq0);
1003
1004             /* REACTION-FIELD ELECTROSTATICS */
1005             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1006
1007             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1008
1009             fscal            = felec;
1010
1011             fscal            = _mm_and_ps(fscal,cutoff_mask);
1012
1013             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1014
1015             /* Calculate temporary vectorial force */
1016             tx               = _mm_mul_ps(fscal,dx20);
1017             ty               = _mm_mul_ps(fscal,dy20);
1018             tz               = _mm_mul_ps(fscal,dz20);
1019
1020             /* Update vectorial force */
1021             fix2             = _mm_add_ps(fix2,tx);
1022             fiy2             = _mm_add_ps(fiy2,ty);
1023             fiz2             = _mm_add_ps(fiz2,tz);
1024
1025             fjx0             = _mm_add_ps(fjx0,tx);
1026             fjy0             = _mm_add_ps(fjy0,ty);
1027             fjz0             = _mm_add_ps(fjz0,tz);
1028
1029             }
1030
1031             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1032             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1033             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1034             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1035
1036             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1037
1038             /* Inner loop uses 90 flops */
1039         }
1040
1041         /* End of innermost loop */
1042
1043         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1044                                               f+i_coord_offset,fshift+i_shift_offset);
1045
1046         /* Increment number of inner iterations */
1047         inneriter                  += j_index_end - j_index_start;
1048
1049         /* Outer loop uses 18 flops */
1050     }
1051
1052     /* Increment number of outer iterations */
1053     outeriter        += nri;
1054
1055     /* Update outer/inner flops */
1056
1057     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*90);
1058 }