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

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  78     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  79     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     __m128           dummy_mask,cutoff_mask;
  83     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  84     __m128           one     = _mm_set1_ps(1.0);
  85     __m128           two     = _mm_set1_ps(2.0);
  86     x                = xx[0];
  87     f                = ff[0];
  88
  89     nri              = nlist->nri;
  90     iinr             = nlist->iinr;
  91     jindex           = nlist->jindex;
  92     jjnr             = nlist->jjnr;
  93     shiftidx         = nlist->shift;
  94     gid              = nlist->gid;
  95     shiftvec         = fr->shift_vec[0];
  96     fshift           = fr->fshift[0];
  97     facel            = _mm_set1_ps(fr->epsfac);
  98     charge           = mdatoms->chargeA;
  99     krf              = _mm_set1_ps(fr->ic->k_rf);
 100     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 101     crf              = _mm_set1_ps(fr->ic->c_rf);
 102
 103     /* Setup water-specific parameters */
 104     inr              = nlist->iinr[0];
 105     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 106     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 107     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 108
 109     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 110     rcutoff_scalar   = fr->rcoulomb;
 111     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 112     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 113
 114     /* Avoid stupid compiler warnings */
 115     jnrA = jnrB = jnrC = jnrD = 0;
 116     j_coord_offsetA = 0;
 117     j_coord_offsetB = 0;
 118     j_coord_offsetC = 0;
 119     j_coord_offsetD = 0;
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     for(iidx=0;iidx<4*DIM;iidx++)
 125     {
 126         scratch[iidx] = 0.0;
 127     }
 128
 129     /* Start outer loop over neighborlists */
 130     for(iidx=0; iidx<nri; iidx++)
 131     {
 132         /* Load shift vector for this list */
 133         i_shift_offset   = DIM*shiftidx[iidx];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 145                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 146
 147         fix0             = _mm_setzero_ps();
 148         fiy0             = _mm_setzero_ps();
 149         fiz0             = _mm_setzero_ps();
 150         fix1             = _mm_setzero_ps();
 151         fiy1             = _mm_setzero_ps();
 152         fiz1             = _mm_setzero_ps();
 153         fix2             = _mm_setzero_ps();
 154         fiy2             = _mm_setzero_ps();
 155         fiz2             = _mm_setzero_ps();
 156
 157         /* Reset potential sums */
 158         velecsum         = _mm_setzero_ps();
 159
 160         /* Start inner kernel loop */
 161         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 162         {
 163
 164             /* Get j neighbor index, and coordinate index */
 165             jnrA             = jjnr[jidx];
 166             jnrB             = jjnr[jidx+1];
 167             jnrC             = jjnr[jidx+2];
 168             jnrD             = jjnr[jidx+3];
 169             j_coord_offsetA  = DIM*jnrA;
 170             j_coord_offsetB  = DIM*jnrB;
 171             j_coord_offsetC  = DIM*jnrC;
 172             j_coord_offsetD  = DIM*jnrD;
 173
 174             /* load j atom coordinates */
 175             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 176                                               x+j_coord_offsetC,x+j_coord_offsetD,
 177                                               &jx0,&jy0,&jz0);
 178
 179             /* Calculate displacement vector */
 180             dx00             = _mm_sub_ps(ix0,jx0);
 181             dy00             = _mm_sub_ps(iy0,jy0);
 182             dz00             = _mm_sub_ps(iz0,jz0);
 183             dx10             = _mm_sub_ps(ix1,jx0);
 184             dy10             = _mm_sub_ps(iy1,jy0);
 185             dz10             = _mm_sub_ps(iz1,jz0);
 186             dx20             = _mm_sub_ps(ix2,jx0);
 187             dy20             = _mm_sub_ps(iy2,jy0);
 188             dz20             = _mm_sub_ps(iz2,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 192             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 193             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 194
 195             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 196             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 197             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 198
 199             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 200             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 201             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 202
 203             /* Load parameters for j particles */
 204             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 205                                                               charge+jnrC+0,charge+jnrD+0);
 206
 207             fjx0             = _mm_setzero_ps();
 208             fjy0             = _mm_setzero_ps();
 209             fjz0             = _mm_setzero_ps();
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             if (gmx_mm_any_lt(rsq00,rcutoff2))
 216             {
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _mm_mul_ps(iq0,jq0);
 220
 221             /* REACTION-FIELD ELECTROSTATICS */
 222             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 223             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 224
 225             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 226
 227             /* Update potential sum for this i atom from the interaction with this j atom. */
 228             velec            = _mm_and_ps(velec,cutoff_mask);
 229             velecsum         = _mm_add_ps(velecsum,velec);
 230
 231             fscal            = felec;
 232
 233             fscal            = _mm_and_ps(fscal,cutoff_mask);
 234
 235             /* Calculate temporary vectorial force */
 236             tx               = _mm_mul_ps(fscal,dx00);
 237             ty               = _mm_mul_ps(fscal,dy00);
 238             tz               = _mm_mul_ps(fscal,dz00);
 239
 240             /* Update vectorial force */
 241             fix0             = _mm_add_ps(fix0,tx);
 242             fiy0             = _mm_add_ps(fiy0,ty);
 243             fiz0             = _mm_add_ps(fiz0,tz);
 244
 245             fjx0             = _mm_add_ps(fjx0,tx);
 246             fjy0             = _mm_add_ps(fjy0,ty);
 247             fjz0             = _mm_add_ps(fjz0,tz);
 248
 249             }
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             if (gmx_mm_any_lt(rsq10,rcutoff2))
 256             {
 257
 258             /* Compute parameters for interactions between i and j atoms */
 259             qq10             = _mm_mul_ps(iq1,jq0);
 260
 261             /* REACTION-FIELD ELECTROSTATICS */
 262             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 263             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 264
 265             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 266
 267             /* Update potential sum for this i atom from the interaction with this j atom. */
 268             velec            = _mm_and_ps(velec,cutoff_mask);
 269             velecsum         = _mm_add_ps(velecsum,velec);
 270
 271             fscal            = felec;
 272
 273             fscal            = _mm_and_ps(fscal,cutoff_mask);
 274
 275             /* Calculate temporary vectorial force */
 276             tx               = _mm_mul_ps(fscal,dx10);
 277             ty               = _mm_mul_ps(fscal,dy10);
 278             tz               = _mm_mul_ps(fscal,dz10);
 279
 280             /* Update vectorial force */
 281             fix1             = _mm_add_ps(fix1,tx);
 282             fiy1             = _mm_add_ps(fiy1,ty);
 283             fiz1             = _mm_add_ps(fiz1,tz);
 284
 285             fjx0             = _mm_add_ps(fjx0,tx);
 286             fjy0             = _mm_add_ps(fjy0,ty);
 287             fjz0             = _mm_add_ps(fjz0,tz);
 288
 289             }
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             if (gmx_mm_any_lt(rsq20,rcutoff2))
 296             {
 297
 298             /* Compute parameters for interactions between i and j atoms */
 299             qq20             = _mm_mul_ps(iq2,jq0);
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 303             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 304
 305             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             velec            = _mm_and_ps(velec,cutoff_mask);
 309             velecsum         = _mm_add_ps(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             fscal            = _mm_and_ps(fscal,cutoff_mask);
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = _mm_mul_ps(fscal,dx20);
 317             ty               = _mm_mul_ps(fscal,dy20);
 318             tz               = _mm_mul_ps(fscal,dz20);
 319
 320             /* Update vectorial force */
 321             fix2             = _mm_add_ps(fix2,tx);
 322             fiy2             = _mm_add_ps(fiy2,ty);
 323             fiz2             = _mm_add_ps(fiz2,tz);
 324
 325             fjx0             = _mm_add_ps(fjx0,tx);
 326             fjy0             = _mm_add_ps(fjy0,ty);
 327             fjz0             = _mm_add_ps(fjz0,tz);
 328
 329             }
 330
 331             fjptrA             = f+j_coord_offsetA;
 332             fjptrB             = f+j_coord_offsetB;
 333             fjptrC             = f+j_coord_offsetC;
 334             fjptrD             = f+j_coord_offsetD;
 335
 336             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 337
 338             /* Inner loop uses 108 flops */
 339         }
 340
 341         if(jidx<j_index_end)
 342         {
 343
 344             /* Get j neighbor index, and coordinate index */
 345             jnrlistA         = jjnr[jidx];
 346             jnrlistB         = jjnr[jidx+1];
 347             jnrlistC         = jjnr[jidx+2];
 348             jnrlistD         = jjnr[jidx+3];
 349             /* Sign of each element will be negative for non-real atoms.
 350              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 351              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 352              */
 353             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 354             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 355             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 356             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 357             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 358             j_coord_offsetA  = DIM*jnrA;
 359             j_coord_offsetB  = DIM*jnrB;
 360             j_coord_offsetC  = DIM*jnrC;
 361             j_coord_offsetD  = DIM*jnrD;
 362
 363             /* load j atom coordinates */
 364             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 365                                               x+j_coord_offsetC,x+j_coord_offsetD,
 366                                               &jx0,&jy0,&jz0);
 367
 368             /* Calculate displacement vector */
 369             dx00             = _mm_sub_ps(ix0,jx0);
 370             dy00             = _mm_sub_ps(iy0,jy0);
 371             dz00             = _mm_sub_ps(iz0,jz0);
 372             dx10             = _mm_sub_ps(ix1,jx0);
 373             dy10             = _mm_sub_ps(iy1,jy0);
 374             dz10             = _mm_sub_ps(iz1,jz0);
 375             dx20             = _mm_sub_ps(ix2,jx0);
 376             dy20             = _mm_sub_ps(iy2,jy0);
 377             dz20             = _mm_sub_ps(iz2,jz0);
 378
 379             /* Calculate squared distance and things based on it */
 380             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 381             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 382             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 383
 384             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 385             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 386             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 387
 388             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 389             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 390             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 391
 392             /* Load parameters for j particles */
 393             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 394                                                               charge+jnrC+0,charge+jnrD+0);
 395
 396             fjx0             = _mm_setzero_ps();
 397             fjy0             = _mm_setzero_ps();
 398             fjz0             = _mm_setzero_ps();
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             if (gmx_mm_any_lt(rsq00,rcutoff2))
 405             {
 406
 407             /* Compute parameters for interactions between i and j atoms */
 408             qq00             = _mm_mul_ps(iq0,jq0);
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 412             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 413
 414             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm_and_ps(velec,cutoff_mask);
 418             velec            = _mm_andnot_ps(dummy_mask,velec);
 419             velecsum         = _mm_add_ps(velecsum,velec);
 420
 421             fscal            = felec;
 422
 423             fscal            = _mm_and_ps(fscal,cutoff_mask);
 424
 425             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm_mul_ps(fscal,dx00);
 429             ty               = _mm_mul_ps(fscal,dy00);
 430             tz               = _mm_mul_ps(fscal,dz00);
 431
 432             /* Update vectorial force */
 433             fix0             = _mm_add_ps(fix0,tx);
 434             fiy0             = _mm_add_ps(fiy0,ty);
 435             fiz0             = _mm_add_ps(fiz0,tz);
 436
 437             fjx0             = _mm_add_ps(fjx0,tx);
 438             fjy0             = _mm_add_ps(fjy0,ty);
 439             fjz0             = _mm_add_ps(fjz0,tz);
 440
 441             }
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             if (gmx_mm_any_lt(rsq10,rcutoff2))
 448             {
 449
 450             /* Compute parameters for interactions between i and j atoms */
 451             qq10             = _mm_mul_ps(iq1,jq0);
 452
 453             /* REACTION-FIELD ELECTROSTATICS */
 454             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 455             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 456
 457             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             velec            = _mm_and_ps(velec,cutoff_mask);
 461             velec            = _mm_andnot_ps(dummy_mask,velec);
 462             velecsum         = _mm_add_ps(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466             fscal            = _mm_and_ps(fscal,cutoff_mask);
 467
 468             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = _mm_mul_ps(fscal,dx10);
 472             ty               = _mm_mul_ps(fscal,dy10);
 473             tz               = _mm_mul_ps(fscal,dz10);
 474
 475             /* Update vectorial force */
 476             fix1             = _mm_add_ps(fix1,tx);
 477             fiy1             = _mm_add_ps(fiy1,ty);
 478             fiz1             = _mm_add_ps(fiz1,tz);
 479
 480             fjx0             = _mm_add_ps(fjx0,tx);
 481             fjy0             = _mm_add_ps(fjy0,ty);
 482             fjz0             = _mm_add_ps(fjz0,tz);
 483
 484             }
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             if (gmx_mm_any_lt(rsq20,rcutoff2))
 491             {
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             qq20             = _mm_mul_ps(iq2,jq0);
 495
 496             /* REACTION-FIELD ELECTROSTATICS */
 497             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 498             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 499
 500             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 501
 502             /* Update potential sum for this i atom from the interaction with this j atom. */
 503             velec            = _mm_and_ps(velec,cutoff_mask);
 504             velec            = _mm_andnot_ps(dummy_mask,velec);
 505             velecsum         = _mm_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             fscal            = _mm_and_ps(fscal,cutoff_mask);
 510
 511             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = _mm_mul_ps(fscal,dx20);
 515             ty               = _mm_mul_ps(fscal,dy20);
 516             tz               = _mm_mul_ps(fscal,dz20);
 517
 518             /* Update vectorial force */
 519             fix2             = _mm_add_ps(fix2,tx);
 520             fiy2             = _mm_add_ps(fiy2,ty);
 521             fiz2             = _mm_add_ps(fiz2,tz);
 522
 523             fjx0             = _mm_add_ps(fjx0,tx);
 524             fjy0             = _mm_add_ps(fjy0,ty);
 525             fjz0             = _mm_add_ps(fjz0,tz);
 526
 527             }
 528
 529             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 530             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 531             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 532             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 533
 534             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 535
 536             /* Inner loop uses 108 flops */
 537         }
 538
 539         /* End of innermost loop */
 540
 541         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 542                                               f+i_coord_offset,fshift+i_shift_offset);
 543
 544         ggid                        = gid[iidx];
 545         /* Update potential energies */
 546         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 547
 548         /* Increment number of inner iterations */
 549         inneriter                  += j_index_end - j_index_start;
 550
 551         /* Outer loop uses 19 flops */
 552     }
 553
 554     /* Increment number of outer iterations */
 555     outeriter        += nri;
 556
 557     /* Update outer/inner flops */
 558
 559     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*108);
 560 }
 561 /*
 562  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_single
 563  * Electrostatics interaction: ReactionField
 564  * VdW interaction:            None
 565  * Geometry:                   Water3-Particle
 566  * Calculate force/pot:        Force
 567  */
 568 void
 569 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_single
 570                     (t_nblist * gmx_restrict                nlist,
 571                      rvec * gmx_restrict                    xx,
 572                      rvec * gmx_restrict                    ff,
 573                      t_forcerec * gmx_restrict              fr,
 574                      t_mdatoms * gmx_restrict               mdatoms,
 575                      nb_kernel_data_t * gmx_restrict        kernel_data,
 576                      t_nrnb * gmx_restrict                  nrnb)
 577 {
 578     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 579      * just 0 for non-waters.
 580      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 581      * jnr indices corresponding to data put in the four positions in the SIMD register.
 582      */
 583     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 584     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 585     int              jnrA,jnrB,jnrC,jnrD;
 586     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 587     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 588     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 589     real             rcutoff_scalar;
 590     real             *shiftvec,*fshift,*x,*f;
 591     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 592     real             scratch[4*DIM];
 593     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 594     int              vdwioffset0;
 595     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 596     int              vdwioffset1;
 597     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 598     int              vdwioffset2;
 599     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 600     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 601     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 602     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 603     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 604     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 605     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 606     real             *charge;
 607     __m128           dummy_mask,cutoff_mask;
 608     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 609     __m128           one     = _mm_set1_ps(1.0);
 610     __m128           two     = _mm_set1_ps(2.0);
 611     x                = xx[0];
 612     f                = ff[0];
 613
 614     nri              = nlist->nri;
 615     iinr             = nlist->iinr;
 616     jindex           = nlist->jindex;
 617     jjnr             = nlist->jjnr;
 618     shiftidx         = nlist->shift;
 619     gid              = nlist->gid;
 620     shiftvec         = fr->shift_vec[0];
 621     fshift           = fr->fshift[0];
 622     facel            = _mm_set1_ps(fr->epsfac);
 623     charge           = mdatoms->chargeA;
 624     krf              = _mm_set1_ps(fr->ic->k_rf);
 625     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 626     crf              = _mm_set1_ps(fr->ic->c_rf);
 627
 628     /* Setup water-specific parameters */
 629     inr              = nlist->iinr[0];
 630     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 631     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 632     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 633
 634     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 635     rcutoff_scalar   = fr->rcoulomb;
 636     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 637     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 638
 639     /* Avoid stupid compiler warnings */
 640     jnrA = jnrB = jnrC = jnrD = 0;
 641     j_coord_offsetA = 0;
 642     j_coord_offsetB = 0;
 643     j_coord_offsetC = 0;
 644     j_coord_offsetD = 0;
 645
 646     outeriter        = 0;
 647     inneriter        = 0;
 648
 649     for(iidx=0;iidx<4*DIM;iidx++)
 650     {
 651         scratch[iidx] = 0.0;
 652     }
 653
 654     /* Start outer loop over neighborlists */
 655     for(iidx=0; iidx<nri; iidx++)
 656     {
 657         /* Load shift vector for this list */
 658         i_shift_offset   = DIM*shiftidx[iidx];
 659
 660         /* Load limits for loop over neighbors */
 661         j_index_start    = jindex[iidx];
 662         j_index_end      = jindex[iidx+1];
 663
 664         /* Get outer coordinate index */
 665         inr              = iinr[iidx];
 666         i_coord_offset   = DIM*inr;
 667
 668         /* Load i particle coords and add shift vector */
 669         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 670                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 671
 672         fix0             = _mm_setzero_ps();
 673         fiy0             = _mm_setzero_ps();
 674         fiz0             = _mm_setzero_ps();
 675         fix1             = _mm_setzero_ps();
 676         fiy1             = _mm_setzero_ps();
 677         fiz1             = _mm_setzero_ps();
 678         fix2             = _mm_setzero_ps();
 679         fiy2             = _mm_setzero_ps();
 680         fiz2             = _mm_setzero_ps();
 681
 682         /* Start inner kernel loop */
 683         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 684         {
 685
 686             /* Get j neighbor index, and coordinate index */
 687             jnrA             = jjnr[jidx];
 688             jnrB             = jjnr[jidx+1];
 689             jnrC             = jjnr[jidx+2];
 690             jnrD             = jjnr[jidx+3];
 691             j_coord_offsetA  = DIM*jnrA;
 692             j_coord_offsetB  = DIM*jnrB;
 693             j_coord_offsetC  = DIM*jnrC;
 694             j_coord_offsetD  = DIM*jnrD;
 695
 696             /* load j atom coordinates */
 697             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 698                                               x+j_coord_offsetC,x+j_coord_offsetD,
 699                                               &jx0,&jy0,&jz0);
 700
 701             /* Calculate displacement vector */
 702             dx00             = _mm_sub_ps(ix0,jx0);
 703             dy00             = _mm_sub_ps(iy0,jy0);
 704             dz00             = _mm_sub_ps(iz0,jz0);
 705             dx10             = _mm_sub_ps(ix1,jx0);
 706             dy10             = _mm_sub_ps(iy1,jy0);
 707             dz10             = _mm_sub_ps(iz1,jz0);
 708             dx20             = _mm_sub_ps(ix2,jx0);
 709             dy20             = _mm_sub_ps(iy2,jy0);
 710             dz20             = _mm_sub_ps(iz2,jz0);
 711
 712             /* Calculate squared distance and things based on it */
 713             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 714             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 715             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 716
 717             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 718             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 719             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 720
 721             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 722             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 723             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 724
 725             /* Load parameters for j particles */
 726             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 727                                                               charge+jnrC+0,charge+jnrD+0);
 728
 729             fjx0             = _mm_setzero_ps();
 730             fjy0             = _mm_setzero_ps();
 731             fjz0             = _mm_setzero_ps();
 732
 733             /**************************
 734              * CALCULATE INTERACTIONS *
 735              **************************/
 736
 737             if (gmx_mm_any_lt(rsq00,rcutoff2))
 738             {
 739
 740             /* Compute parameters for interactions between i and j atoms */
 741             qq00             = _mm_mul_ps(iq0,jq0);
 742
 743             /* REACTION-FIELD ELECTROSTATICS */
 744             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 745
 746             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 747
 748             fscal            = felec;
 749
 750             fscal            = _mm_and_ps(fscal,cutoff_mask);
 751
 752             /* Calculate temporary vectorial force */
 753             tx               = _mm_mul_ps(fscal,dx00);
 754             ty               = _mm_mul_ps(fscal,dy00);
 755             tz               = _mm_mul_ps(fscal,dz00);
 756
 757             /* Update vectorial force */
 758             fix0             = _mm_add_ps(fix0,tx);
 759             fiy0             = _mm_add_ps(fiy0,ty);
 760             fiz0             = _mm_add_ps(fiz0,tz);
 761
 762             fjx0             = _mm_add_ps(fjx0,tx);
 763             fjy0             = _mm_add_ps(fjy0,ty);
 764             fjz0             = _mm_add_ps(fjz0,tz);
 765
 766             }
 767
 768             /**************************
 769              * CALCULATE INTERACTIONS *
 770              **************************/
 771
 772             if (gmx_mm_any_lt(rsq10,rcutoff2))
 773             {
 774
 775             /* Compute parameters for interactions between i and j atoms */
 776             qq10             = _mm_mul_ps(iq1,jq0);
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 780
 781             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 782
 783             fscal            = felec;
 784
 785             fscal            = _mm_and_ps(fscal,cutoff_mask);
 786
 787             /* Calculate temporary vectorial force */
 788             tx               = _mm_mul_ps(fscal,dx10);
 789             ty               = _mm_mul_ps(fscal,dy10);
 790             tz               = _mm_mul_ps(fscal,dz10);
 791
 792             /* Update vectorial force */
 793             fix1             = _mm_add_ps(fix1,tx);
 794             fiy1             = _mm_add_ps(fiy1,ty);
 795             fiz1             = _mm_add_ps(fiz1,tz);
 796
 797             fjx0             = _mm_add_ps(fjx0,tx);
 798             fjy0             = _mm_add_ps(fjy0,ty);
 799             fjz0             = _mm_add_ps(fjz0,tz);
 800
 801             }
 802
 803             /**************************
 804              * CALCULATE INTERACTIONS *
 805              **************************/
 806
 807             if (gmx_mm_any_lt(rsq20,rcutoff2))
 808             {
 809
 810             /* Compute parameters for interactions between i and j atoms */
 811             qq20             = _mm_mul_ps(iq2,jq0);
 812
 813             /* REACTION-FIELD ELECTROSTATICS */
 814             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 815
 816             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 817
 818             fscal            = felec;
 819
 820             fscal            = _mm_and_ps(fscal,cutoff_mask);
 821
 822             /* Calculate temporary vectorial force */
 823             tx               = _mm_mul_ps(fscal,dx20);
 824             ty               = _mm_mul_ps(fscal,dy20);
 825             tz               = _mm_mul_ps(fscal,dz20);
 826
 827             /* Update vectorial force */
 828             fix2             = _mm_add_ps(fix2,tx);
 829             fiy2             = _mm_add_ps(fiy2,ty);
 830             fiz2             = _mm_add_ps(fiz2,tz);
 831
 832             fjx0             = _mm_add_ps(fjx0,tx);
 833             fjy0             = _mm_add_ps(fjy0,ty);
 834             fjz0             = _mm_add_ps(fjz0,tz);
 835
 836             }
 837
 838             fjptrA             = f+j_coord_offsetA;
 839             fjptrB             = f+j_coord_offsetB;
 840             fjptrC             = f+j_coord_offsetC;
 841             fjptrD             = f+j_coord_offsetD;
 842
 843             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 844
 845             /* Inner loop uses 90 flops */
 846         }
 847
 848         if(jidx<j_index_end)
 849         {
 850
 851             /* Get j neighbor index, and coordinate index */
 852             jnrlistA         = jjnr[jidx];
 853             jnrlistB         = jjnr[jidx+1];
 854             jnrlistC         = jjnr[jidx+2];
 855             jnrlistD         = jjnr[jidx+3];
 856             /* Sign of each element will be negative for non-real atoms.
 857              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 858              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 859              */
 860             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 861             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 862             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 863             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 864             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 865             j_coord_offsetA  = DIM*jnrA;
 866             j_coord_offsetB  = DIM*jnrB;
 867             j_coord_offsetC  = DIM*jnrC;
 868             j_coord_offsetD  = DIM*jnrD;
 869
 870             /* load j atom coordinates */
 871             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 872                                               x+j_coord_offsetC,x+j_coord_offsetD,
 873                                               &jx0,&jy0,&jz0);
 874
 875             /* Calculate displacement vector */
 876             dx00             = _mm_sub_ps(ix0,jx0);
 877             dy00             = _mm_sub_ps(iy0,jy0);
 878             dz00             = _mm_sub_ps(iz0,jz0);
 879             dx10             = _mm_sub_ps(ix1,jx0);
 880             dy10             = _mm_sub_ps(iy1,jy0);
 881             dz10             = _mm_sub_ps(iz1,jz0);
 882             dx20             = _mm_sub_ps(ix2,jx0);
 883             dy20             = _mm_sub_ps(iy2,jy0);
 884             dz20             = _mm_sub_ps(iz2,jz0);
 885
 886             /* Calculate squared distance and things based on it */
 887             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 888             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 889             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 890
 891             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 892             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 893             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 894
 895             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 896             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 897             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 898
 899             /* Load parameters for j particles */
 900             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 901                                                               charge+jnrC+0,charge+jnrD+0);
 902
 903             fjx0             = _mm_setzero_ps();
 904             fjy0             = _mm_setzero_ps();
 905             fjz0             = _mm_setzero_ps();
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             if (gmx_mm_any_lt(rsq00,rcutoff2))
 912             {
 913
 914             /* Compute parameters for interactions between i and j atoms */
 915             qq00             = _mm_mul_ps(iq0,jq0);
 916
 917             /* REACTION-FIELD ELECTROSTATICS */
 918             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 919
 920             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm_and_ps(fscal,cutoff_mask);
 925
 926             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm_mul_ps(fscal,dx00);
 930             ty               = _mm_mul_ps(fscal,dy00);
 931             tz               = _mm_mul_ps(fscal,dz00);
 932
 933             /* Update vectorial force */
 934             fix0             = _mm_add_ps(fix0,tx);
 935             fiy0             = _mm_add_ps(fiy0,ty);
 936             fiz0             = _mm_add_ps(fiz0,tz);
 937
 938             fjx0             = _mm_add_ps(fjx0,tx);
 939             fjy0             = _mm_add_ps(fjy0,ty);
 940             fjz0             = _mm_add_ps(fjz0,tz);
 941
 942             }
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             if (gmx_mm_any_lt(rsq10,rcutoff2))
 949             {
 950
 951             /* Compute parameters for interactions between i and j atoms */
 952             qq10             = _mm_mul_ps(iq1,jq0);
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 956
 957             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 958
 959             fscal            = felec;
 960
 961             fscal            = _mm_and_ps(fscal,cutoff_mask);
 962
 963             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 964
 965             /* Calculate temporary vectorial force */
 966             tx               = _mm_mul_ps(fscal,dx10);
 967             ty               = _mm_mul_ps(fscal,dy10);
 968             tz               = _mm_mul_ps(fscal,dz10);
 969
 970             /* Update vectorial force */
 971             fix1             = _mm_add_ps(fix1,tx);
 972             fiy1             = _mm_add_ps(fiy1,ty);
 973             fiz1             = _mm_add_ps(fiz1,tz);
 974
 975             fjx0             = _mm_add_ps(fjx0,tx);
 976             fjy0             = _mm_add_ps(fjy0,ty);
 977             fjz0             = _mm_add_ps(fjz0,tz);
 978
 979             }
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             if (gmx_mm_any_lt(rsq20,rcutoff2))
 986             {
 987
 988             /* Compute parameters for interactions between i and j atoms */
 989             qq20             = _mm_mul_ps(iq2,jq0);
 990
 991             /* REACTION-FIELD ELECTROSTATICS */
 992             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 993
 994             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 995
 996             fscal            = felec;
 997
 998             fscal            = _mm_and_ps(fscal,cutoff_mask);
 999
1000             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_ps(fscal,dx20);
1004             ty               = _mm_mul_ps(fscal,dy20);
1005             tz               = _mm_mul_ps(fscal,dz20);
1006
1007             /* Update vectorial force */
1008             fix2             = _mm_add_ps(fix2,tx);
1009             fiy2             = _mm_add_ps(fiy2,ty);
1010             fiz2             = _mm_add_ps(fiz2,tz);
1011
1012             fjx0             = _mm_add_ps(fjx0,tx);
1013             fjy0             = _mm_add_ps(fjy0,ty);
1014             fjz0             = _mm_add_ps(fjz0,tz);
1015
1016             }
1017
1018             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1019             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1020             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1021             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1022
1023             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1024
1025             /* Inner loop uses 90 flops */
1026         }
1027
1028         /* End of innermost loop */
1029
1030         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1031                                               f+i_coord_offset,fshift+i_shift_offset);
1032
1033         /* Increment number of inner iterations */
1034         inneriter                  += j_index_end - j_index_start;
1035
1036         /* Outer loop uses 18 flops */
1037     }
1038
1039     /* Increment number of outer iterations */
1040     outeriter        += nri;
1041
1042     /* Update outer/inner flops */
1043
1044     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*90);
1045 }