src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sse4_1_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  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           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     __m128           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = _mm_set1_ps(fr->epsfac);
 114     charge           = mdatoms->chargeA;
 115     krf              = _mm_set1_ps(fr->ic->k_rf);
 116     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 117     crf              = _mm_set1_ps(fr->ic->c_rf);
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 122     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 123     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 124
 125     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 126     rcutoff_scalar   = fr->rcoulomb;
 127     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 128     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = jnrC = jnrD = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134     j_coord_offsetC = 0;
 135     j_coord_offsetD = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 161                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 162
 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         fix3             = _mm_setzero_ps();
 170         fiy3             = _mm_setzero_ps();
 171         fiz3             = _mm_setzero_ps();
 172
 173         /* Reset potential sums */
 174         velecsum         = _mm_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187             j_coord_offsetC  = DIM*jnrC;
 188             j_coord_offsetD  = DIM*jnrD;
 189
 190             /* load j atom coordinates */
 191             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               x+j_coord_offsetC,x+j_coord_offsetD,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 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             dx30             = _mm_sub_ps(ix3,jx0);
 203             dy30             = _mm_sub_ps(iy3,jy0);
 204             dz30             = _mm_sub_ps(iz3,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 208             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 209             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 210
 211             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 212             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 213             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 214
 215             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 216             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 217             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 221                                                               charge+jnrC+0,charge+jnrD+0);
 222
 223             fjx0             = _mm_setzero_ps();
 224             fjy0             = _mm_setzero_ps();
 225             fjz0             = _mm_setzero_ps();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             if (gmx_mm_any_lt(rsq10,rcutoff2))
 232             {
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             qq10             = _mm_mul_ps(iq1,jq0);
 236
 237             /* REACTION-FIELD ELECTROSTATICS */
 238             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 239             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 240
 241             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 242
 243             /* Update potential sum for this i atom from the interaction with this j atom. */
 244             velec            = _mm_and_ps(velec,cutoff_mask);
 245             velecsum         = _mm_add_ps(velecsum,velec);
 246
 247             fscal            = felec;
 248
 249             fscal            = _mm_and_ps(fscal,cutoff_mask);
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = _mm_mul_ps(fscal,dx10);
 253             ty               = _mm_mul_ps(fscal,dy10);
 254             tz               = _mm_mul_ps(fscal,dz10);
 255
 256             /* Update vectorial force */
 257             fix1             = _mm_add_ps(fix1,tx);
 258             fiy1             = _mm_add_ps(fiy1,ty);
 259             fiz1             = _mm_add_ps(fiz1,tz);
 260
 261             fjx0             = _mm_add_ps(fjx0,tx);
 262             fjy0             = _mm_add_ps(fjy0,ty);
 263             fjz0             = _mm_add_ps(fjz0,tz);
 264
 265             }
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             if (gmx_mm_any_lt(rsq20,rcutoff2))
 272             {
 273
 274             /* Compute parameters for interactions between i and j atoms */
 275             qq20             = _mm_mul_ps(iq2,jq0);
 276
 277             /* REACTION-FIELD ELECTROSTATICS */
 278             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 279             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 280
 281             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 282
 283             /* Update potential sum for this i atom from the interaction with this j atom. */
 284             velec            = _mm_and_ps(velec,cutoff_mask);
 285             velecsum         = _mm_add_ps(velecsum,velec);
 286
 287             fscal            = felec;
 288
 289             fscal            = _mm_and_ps(fscal,cutoff_mask);
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = _mm_mul_ps(fscal,dx20);
 293             ty               = _mm_mul_ps(fscal,dy20);
 294             tz               = _mm_mul_ps(fscal,dz20);
 295
 296             /* Update vectorial force */
 297             fix2             = _mm_add_ps(fix2,tx);
 298             fiy2             = _mm_add_ps(fiy2,ty);
 299             fiz2             = _mm_add_ps(fiz2,tz);
 300
 301             fjx0             = _mm_add_ps(fjx0,tx);
 302             fjy0             = _mm_add_ps(fjy0,ty);
 303             fjz0             = _mm_add_ps(fjz0,tz);
 304
 305             }
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             if (gmx_mm_any_lt(rsq30,rcutoff2))
 312             {
 313
 314             /* Compute parameters for interactions between i and j atoms */
 315             qq30             = _mm_mul_ps(iq3,jq0);
 316
 317             /* REACTION-FIELD ELECTROSTATICS */
 318             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 319             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 320
 321             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velec            = _mm_and_ps(velec,cutoff_mask);
 325             velecsum         = _mm_add_ps(velecsum,velec);
 326
 327             fscal            = felec;
 328
 329             fscal            = _mm_and_ps(fscal,cutoff_mask);
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = _mm_mul_ps(fscal,dx30);
 333             ty               = _mm_mul_ps(fscal,dy30);
 334             tz               = _mm_mul_ps(fscal,dz30);
 335
 336             /* Update vectorial force */
 337             fix3             = _mm_add_ps(fix3,tx);
 338             fiy3             = _mm_add_ps(fiy3,ty);
 339             fiz3             = _mm_add_ps(fiz3,tz);
 340
 341             fjx0             = _mm_add_ps(fjx0,tx);
 342             fjy0             = _mm_add_ps(fjy0,ty);
 343             fjz0             = _mm_add_ps(fjz0,tz);
 344
 345             }
 346
 347             fjptrA             = f+j_coord_offsetA;
 348             fjptrB             = f+j_coord_offsetB;
 349             fjptrC             = f+j_coord_offsetC;
 350             fjptrD             = f+j_coord_offsetD;
 351
 352             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 353
 354             /* Inner loop uses 108 flops */
 355         }
 356
 357         if(jidx<j_index_end)
 358         {
 359
 360             /* Get j neighbor index, and coordinate index */
 361             jnrlistA         = jjnr[jidx];
 362             jnrlistB         = jjnr[jidx+1];
 363             jnrlistC         = jjnr[jidx+2];
 364             jnrlistD         = jjnr[jidx+3];
 365             /* Sign of each element will be negative for non-real atoms.
 366              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 367              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 368              */
 369             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 370             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 371             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 372             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 373             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 374             j_coord_offsetA  = DIM*jnrA;
 375             j_coord_offsetB  = DIM*jnrB;
 376             j_coord_offsetC  = DIM*jnrC;
 377             j_coord_offsetD  = DIM*jnrD;
 378
 379             /* load j atom coordinates */
 380             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 381                                               x+j_coord_offsetC,x+j_coord_offsetD,
 382                                               &jx0,&jy0,&jz0);
 383
 384             /* Calculate displacement vector */
 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             dx30             = _mm_sub_ps(ix3,jx0);
 392             dy30             = _mm_sub_ps(iy3,jy0);
 393             dz30             = _mm_sub_ps(iz3,jz0);
 394
 395             /* Calculate squared distance and things based on it */
 396             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 397             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 398             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 399
 400             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 401             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 402             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 403
 404             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 405             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 406             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 407
 408             /* Load parameters for j particles */
 409             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 410                                                               charge+jnrC+0,charge+jnrD+0);
 411
 412             fjx0             = _mm_setzero_ps();
 413             fjy0             = _mm_setzero_ps();
 414             fjz0             = _mm_setzero_ps();
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             if (gmx_mm_any_lt(rsq10,rcutoff2))
 421             {
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq10             = _mm_mul_ps(iq1,jq0);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 428             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 429
 430             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _mm_and_ps(velec,cutoff_mask);
 434             velec            = _mm_andnot_ps(dummy_mask,velec);
 435             velecsum         = _mm_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             fscal            = _mm_and_ps(fscal,cutoff_mask);
 440
 441             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm_mul_ps(fscal,dx10);
 445             ty               = _mm_mul_ps(fscal,dy10);
 446             tz               = _mm_mul_ps(fscal,dz10);
 447
 448             /* Update vectorial force */
 449             fix1             = _mm_add_ps(fix1,tx);
 450             fiy1             = _mm_add_ps(fiy1,ty);
 451             fiz1             = _mm_add_ps(fiz1,tz);
 452
 453             fjx0             = _mm_add_ps(fjx0,tx);
 454             fjy0             = _mm_add_ps(fjy0,ty);
 455             fjz0             = _mm_add_ps(fjz0,tz);
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (gmx_mm_any_lt(rsq20,rcutoff2))
 464             {
 465
 466             /* Compute parameters for interactions between i and j atoms */
 467             qq20             = _mm_mul_ps(iq2,jq0);
 468
 469             /* REACTION-FIELD ELECTROSTATICS */
 470             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 471             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 472
 473             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm_and_ps(velec,cutoff_mask);
 477             velec            = _mm_andnot_ps(dummy_mask,velec);
 478             velecsum         = _mm_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             fscal            = _mm_and_ps(fscal,cutoff_mask);
 483
 484             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = _mm_mul_ps(fscal,dx20);
 488             ty               = _mm_mul_ps(fscal,dy20);
 489             tz               = _mm_mul_ps(fscal,dz20);
 490
 491             /* Update vectorial force */
 492             fix2             = _mm_add_ps(fix2,tx);
 493             fiy2             = _mm_add_ps(fiy2,ty);
 494             fiz2             = _mm_add_ps(fiz2,tz);
 495
 496             fjx0             = _mm_add_ps(fjx0,tx);
 497             fjy0             = _mm_add_ps(fjy0,ty);
 498             fjz0             = _mm_add_ps(fjz0,tz);
 499
 500             }
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             if (gmx_mm_any_lt(rsq30,rcutoff2))
 507             {
 508
 509             /* Compute parameters for interactions between i and j atoms */
 510             qq30             = _mm_mul_ps(iq3,jq0);
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 514             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 515
 516             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velec            = _mm_and_ps(velec,cutoff_mask);
 520             velec            = _mm_andnot_ps(dummy_mask,velec);
 521             velecsum         = _mm_add_ps(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             fscal            = _mm_and_ps(fscal,cutoff_mask);
 526
 527             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_ps(fscal,dx30);
 531             ty               = _mm_mul_ps(fscal,dy30);
 532             tz               = _mm_mul_ps(fscal,dz30);
 533
 534             /* Update vectorial force */
 535             fix3             = _mm_add_ps(fix3,tx);
 536             fiy3             = _mm_add_ps(fiy3,ty);
 537             fiz3             = _mm_add_ps(fiz3,tz);
 538
 539             fjx0             = _mm_add_ps(fjx0,tx);
 540             fjy0             = _mm_add_ps(fjy0,ty);
 541             fjz0             = _mm_add_ps(fjz0,tz);
 542
 543             }
 544
 545             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 546             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 547             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 548             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 549
 550             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 551
 552             /* Inner loop uses 108 flops */
 553         }
 554
 555         /* End of innermost loop */
 556
 557         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 558                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 559
 560         ggid                        = gid[iidx];
 561         /* Update potential energies */
 562         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 563
 564         /* Increment number of inner iterations */
 565         inneriter                  += j_index_end - j_index_start;
 566
 567         /* Outer loop uses 19 flops */
 568     }
 569
 570     /* Increment number of outer iterations */
 571     outeriter        += nri;
 572
 573     /* Update outer/inner flops */
 574
 575     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*108);
 576 }
 577 /*
 578  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_sse4_1_single
 579  * Electrostatics interaction: ReactionField
 580  * VdW interaction:            None
 581  * Geometry:                   Water4-Particle
 582  * Calculate force/pot:        Force
 583  */
 584 void
 585 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_sse4_1_single
 586                     (t_nblist                    * gmx_restrict       nlist,
 587                      rvec                        * gmx_restrict          xx,
 588                      rvec                        * gmx_restrict          ff,
 589                      t_forcerec                  * gmx_restrict          fr,
 590                      t_mdatoms                   * gmx_restrict     mdatoms,
 591                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 592                      t_nrnb                      * gmx_restrict        nrnb)
 593 {
 594     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 595      * just 0 for non-waters.
 596      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 597      * jnr indices corresponding to data put in the four positions in the SIMD register.
 598      */
 599     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 600     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 601     int              jnrA,jnrB,jnrC,jnrD;
 602     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 603     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 604     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 605     real             rcutoff_scalar;
 606     real             *shiftvec,*fshift,*x,*f;
 607     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 608     real             scratch[4*DIM];
 609     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 610     int              vdwioffset1;
 611     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 612     int              vdwioffset2;
 613     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 614     int              vdwioffset3;
 615     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 616     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 617     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 618     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 619     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 620     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 621     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 622     real             *charge;
 623     __m128           dummy_mask,cutoff_mask;
 624     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 625     __m128           one     = _mm_set1_ps(1.0);
 626     __m128           two     = _mm_set1_ps(2.0);
 627     x                = xx[0];
 628     f                = ff[0];
 629
 630     nri              = nlist->nri;
 631     iinr             = nlist->iinr;
 632     jindex           = nlist->jindex;
 633     jjnr             = nlist->jjnr;
 634     shiftidx         = nlist->shift;
 635     gid              = nlist->gid;
 636     shiftvec         = fr->shift_vec[0];
 637     fshift           = fr->fshift[0];
 638     facel            = _mm_set1_ps(fr->epsfac);
 639     charge           = mdatoms->chargeA;
 640     krf              = _mm_set1_ps(fr->ic->k_rf);
 641     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 642     crf              = _mm_set1_ps(fr->ic->c_rf);
 643
 644     /* Setup water-specific parameters */
 645     inr              = nlist->iinr[0];
 646     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 647     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 648     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 649
 650     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 651     rcutoff_scalar   = fr->rcoulomb;
 652     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 653     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 654
 655     /* Avoid stupid compiler warnings */
 656     jnrA = jnrB = jnrC = jnrD = 0;
 657     j_coord_offsetA = 0;
 658     j_coord_offsetB = 0;
 659     j_coord_offsetC = 0;
 660     j_coord_offsetD = 0;
 661
 662     outeriter        = 0;
 663     inneriter        = 0;
 664
 665     for(iidx=0;iidx<4*DIM;iidx++)
 666     {
 667         scratch[iidx] = 0.0;
 668     }
 669
 670     /* Start outer loop over neighborlists */
 671     for(iidx=0; iidx<nri; iidx++)
 672     {
 673         /* Load shift vector for this list */
 674         i_shift_offset   = DIM*shiftidx[iidx];
 675
 676         /* Load limits for loop over neighbors */
 677         j_index_start    = jindex[iidx];
 678         j_index_end      = jindex[iidx+1];
 679
 680         /* Get outer coordinate index */
 681         inr              = iinr[iidx];
 682         i_coord_offset   = DIM*inr;
 683
 684         /* Load i particle coords and add shift vector */
 685         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 686                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 687
 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         fix3             = _mm_setzero_ps();
 695         fiy3             = _mm_setzero_ps();
 696         fiz3             = _mm_setzero_ps();
 697
 698         /* Start inner kernel loop */
 699         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 700         {
 701
 702             /* Get j neighbor index, and coordinate index */
 703             jnrA             = jjnr[jidx];
 704             jnrB             = jjnr[jidx+1];
 705             jnrC             = jjnr[jidx+2];
 706             jnrD             = jjnr[jidx+3];
 707             j_coord_offsetA  = DIM*jnrA;
 708             j_coord_offsetB  = DIM*jnrB;
 709             j_coord_offsetC  = DIM*jnrC;
 710             j_coord_offsetD  = DIM*jnrD;
 711
 712             /* load j atom coordinates */
 713             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 714                                               x+j_coord_offsetC,x+j_coord_offsetD,
 715                                               &jx0,&jy0,&jz0);
 716
 717             /* Calculate displacement vector */
 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             dx30             = _mm_sub_ps(ix3,jx0);
 725             dy30             = _mm_sub_ps(iy3,jy0);
 726             dz30             = _mm_sub_ps(iz3,jz0);
 727
 728             /* Calculate squared distance and things based on it */
 729             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 730             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 731             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 732
 733             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 734             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 735             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 736
 737             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 738             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 739             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 740
 741             /* Load parameters for j particles */
 742             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 743                                                               charge+jnrC+0,charge+jnrD+0);
 744
 745             fjx0             = _mm_setzero_ps();
 746             fjy0             = _mm_setzero_ps();
 747             fjz0             = _mm_setzero_ps();
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             if (gmx_mm_any_lt(rsq10,rcutoff2))
 754             {
 755
 756             /* Compute parameters for interactions between i and j atoms */
 757             qq10             = _mm_mul_ps(iq1,jq0);
 758
 759             /* REACTION-FIELD ELECTROSTATICS */
 760             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 761
 762             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 763
 764             fscal            = felec;
 765
 766             fscal            = _mm_and_ps(fscal,cutoff_mask);
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = _mm_mul_ps(fscal,dx10);
 770             ty               = _mm_mul_ps(fscal,dy10);
 771             tz               = _mm_mul_ps(fscal,dz10);
 772
 773             /* Update vectorial force */
 774             fix1             = _mm_add_ps(fix1,tx);
 775             fiy1             = _mm_add_ps(fiy1,ty);
 776             fiz1             = _mm_add_ps(fiz1,tz);
 777
 778             fjx0             = _mm_add_ps(fjx0,tx);
 779             fjy0             = _mm_add_ps(fjy0,ty);
 780             fjz0             = _mm_add_ps(fjz0,tz);
 781
 782             }
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             if (gmx_mm_any_lt(rsq20,rcutoff2))
 789             {
 790
 791             /* Compute parameters for interactions between i and j atoms */
 792             qq20             = _mm_mul_ps(iq2,jq0);
 793
 794             /* REACTION-FIELD ELECTROSTATICS */
 795             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 796
 797             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 798
 799             fscal            = felec;
 800
 801             fscal            = _mm_and_ps(fscal,cutoff_mask);
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = _mm_mul_ps(fscal,dx20);
 805             ty               = _mm_mul_ps(fscal,dy20);
 806             tz               = _mm_mul_ps(fscal,dz20);
 807
 808             /* Update vectorial force */
 809             fix2             = _mm_add_ps(fix2,tx);
 810             fiy2             = _mm_add_ps(fiy2,ty);
 811             fiz2             = _mm_add_ps(fiz2,tz);
 812
 813             fjx0             = _mm_add_ps(fjx0,tx);
 814             fjy0             = _mm_add_ps(fjy0,ty);
 815             fjz0             = _mm_add_ps(fjz0,tz);
 816
 817             }
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             if (gmx_mm_any_lt(rsq30,rcutoff2))
 824             {
 825
 826             /* Compute parameters for interactions between i and j atoms */
 827             qq30             = _mm_mul_ps(iq3,jq0);
 828
 829             /* REACTION-FIELD ELECTROSTATICS */
 830             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 831
 832             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm_and_ps(fscal,cutoff_mask);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm_mul_ps(fscal,dx30);
 840             ty               = _mm_mul_ps(fscal,dy30);
 841             tz               = _mm_mul_ps(fscal,dz30);
 842
 843             /* Update vectorial force */
 844             fix3             = _mm_add_ps(fix3,tx);
 845             fiy3             = _mm_add_ps(fiy3,ty);
 846             fiz3             = _mm_add_ps(fiz3,tz);
 847
 848             fjx0             = _mm_add_ps(fjx0,tx);
 849             fjy0             = _mm_add_ps(fjy0,ty);
 850             fjz0             = _mm_add_ps(fjz0,tz);
 851
 852             }
 853
 854             fjptrA             = f+j_coord_offsetA;
 855             fjptrB             = f+j_coord_offsetB;
 856             fjptrC             = f+j_coord_offsetC;
 857             fjptrD             = f+j_coord_offsetD;
 858
 859             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 860
 861             /* Inner loop uses 90 flops */
 862         }
 863
 864         if(jidx<j_index_end)
 865         {
 866
 867             /* Get j neighbor index, and coordinate index */
 868             jnrlistA         = jjnr[jidx];
 869             jnrlistB         = jjnr[jidx+1];
 870             jnrlistC         = jjnr[jidx+2];
 871             jnrlistD         = jjnr[jidx+3];
 872             /* Sign of each element will be negative for non-real atoms.
 873              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 874              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 875              */
 876             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 877             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 878             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 879             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 880             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 881             j_coord_offsetA  = DIM*jnrA;
 882             j_coord_offsetB  = DIM*jnrB;
 883             j_coord_offsetC  = DIM*jnrC;
 884             j_coord_offsetD  = DIM*jnrD;
 885
 886             /* load j atom coordinates */
 887             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 888                                               x+j_coord_offsetC,x+j_coord_offsetD,
 889                                               &jx0,&jy0,&jz0);
 890
 891             /* Calculate displacement vector */
 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             dx30             = _mm_sub_ps(ix3,jx0);
 899             dy30             = _mm_sub_ps(iy3,jy0);
 900             dz30             = _mm_sub_ps(iz3,jz0);
 901
 902             /* Calculate squared distance and things based on it */
 903             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 904             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 905             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 906
 907             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 908             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 909             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 910
 911             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 912             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 913             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 914
 915             /* Load parameters for j particles */
 916             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 917                                                               charge+jnrC+0,charge+jnrD+0);
 918
 919             fjx0             = _mm_setzero_ps();
 920             fjy0             = _mm_setzero_ps();
 921             fjz0             = _mm_setzero_ps();
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             if (gmx_mm_any_lt(rsq10,rcutoff2))
 928             {
 929
 930             /* Compute parameters for interactions between i and j atoms */
 931             qq10             = _mm_mul_ps(iq1,jq0);
 932
 933             /* REACTION-FIELD ELECTROSTATICS */
 934             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 935
 936             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm_and_ps(fscal,cutoff_mask);
 941
 942             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = _mm_mul_ps(fscal,dx10);
 946             ty               = _mm_mul_ps(fscal,dy10);
 947             tz               = _mm_mul_ps(fscal,dz10);
 948
 949             /* Update vectorial force */
 950             fix1             = _mm_add_ps(fix1,tx);
 951             fiy1             = _mm_add_ps(fiy1,ty);
 952             fiz1             = _mm_add_ps(fiz1,tz);
 953
 954             fjx0             = _mm_add_ps(fjx0,tx);
 955             fjy0             = _mm_add_ps(fjy0,ty);
 956             fjz0             = _mm_add_ps(fjz0,tz);
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (gmx_mm_any_lt(rsq20,rcutoff2))
 965             {
 966
 967             /* Compute parameters for interactions between i and j atoms */
 968             qq20             = _mm_mul_ps(iq2,jq0);
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 972
 973             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 974
 975             fscal            = felec;
 976
 977             fscal            = _mm_and_ps(fscal,cutoff_mask);
 978
 979             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 980
 981             /* Calculate temporary vectorial force */
 982             tx               = _mm_mul_ps(fscal,dx20);
 983             ty               = _mm_mul_ps(fscal,dy20);
 984             tz               = _mm_mul_ps(fscal,dz20);
 985
 986             /* Update vectorial force */
 987             fix2             = _mm_add_ps(fix2,tx);
 988             fiy2             = _mm_add_ps(fiy2,ty);
 989             fiz2             = _mm_add_ps(fiz2,tz);
 990
 991             fjx0             = _mm_add_ps(fjx0,tx);
 992             fjy0             = _mm_add_ps(fjy0,ty);
 993             fjz0             = _mm_add_ps(fjz0,tz);
 994
 995             }
 996
 997             /**************************
 998              * CALCULATE INTERACTIONS *
 999              **************************/
1000
1001             if (gmx_mm_any_lt(rsq30,rcutoff2))
1002             {
1003
1004             /* Compute parameters for interactions between i and j atoms */
1005             qq30             = _mm_mul_ps(iq3,jq0);
1006
1007             /* REACTION-FIELD ELECTROSTATICS */
1008             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1009
1010             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1011
1012             fscal            = felec;
1013
1014             fscal            = _mm_and_ps(fscal,cutoff_mask);
1015
1016             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1017
1018             /* Calculate temporary vectorial force */
1019             tx               = _mm_mul_ps(fscal,dx30);
1020             ty               = _mm_mul_ps(fscal,dy30);
1021             tz               = _mm_mul_ps(fscal,dz30);
1022
1023             /* Update vectorial force */
1024             fix3             = _mm_add_ps(fix3,tx);
1025             fiy3             = _mm_add_ps(fiy3,ty);
1026             fiz3             = _mm_add_ps(fiz3,tz);
1027
1028             fjx0             = _mm_add_ps(fjx0,tx);
1029             fjy0             = _mm_add_ps(fjy0,ty);
1030             fjz0             = _mm_add_ps(fjz0,tz);
1031
1032             }
1033
1034             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1035             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1036             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1037             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1038
1039             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1040
1041             /* Inner loop uses 90 flops */
1042         }
1043
1044         /* End of innermost loop */
1045
1046         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1047                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1048
1049         /* Increment number of inner iterations */
1050         inneriter                  += j_index_end - j_index_start;
1051
1052         /* Outer loop uses 18 flops */
1053     }
1054
1055     /* Increment number of outer iterations */
1056     outeriter        += nri;
1057
1058     /* Update outer/inner flops */
1059
1060     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*90);
1061 }