src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 101     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 102     __m128           dummy_mask,cutoff_mask;
 103     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 104     __m128           one     = _mm_set1_ps(1.0);
 105     __m128           two     = _mm_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_ps(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_ps(fr->ic->k_rf);
 120     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_ps(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 129     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 130     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     for(iidx=0;iidx<4*DIM;iidx++)
 144     {
 145         scratch[iidx] = 0.0;
 146     }
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 164                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 165
 166         fix0             = _mm_setzero_ps();
 167         fiy0             = _mm_setzero_ps();
 168         fiz0             = _mm_setzero_ps();
 169         fix1             = _mm_setzero_ps();
 170         fiy1             = _mm_setzero_ps();
 171         fiz1             = _mm_setzero_ps();
 172         fix2             = _mm_setzero_ps();
 173         fiy2             = _mm_setzero_ps();
 174         fiz2             = _mm_setzero_ps();
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm_setzero_ps();
 178         vvdwsum          = _mm_setzero_ps();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193
 194             /* load j atom coordinates */
 195             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                               x+j_coord_offsetC,x+j_coord_offsetD,
 197                                               &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm_sub_ps(ix0,jx0);
 201             dy00             = _mm_sub_ps(iy0,jy0);
 202             dz00             = _mm_sub_ps(iz0,jz0);
 203             dx10             = _mm_sub_ps(ix1,jx0);
 204             dy10             = _mm_sub_ps(iy1,jy0);
 205             dz10             = _mm_sub_ps(iz1,jz0);
 206             dx20             = _mm_sub_ps(ix2,jx0);
 207             dy20             = _mm_sub_ps(iy2,jy0);
 208             dz20             = _mm_sub_ps(iz2,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 212             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 213             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 214
 215             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 216             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 217             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 218
 219             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 220             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 221             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 222
 223             /* Load parameters for j particles */
 224             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 225                                                               charge+jnrC+0,charge+jnrD+0);
 226             vdwjidx0A        = 2*vdwtype[jnrA+0];
 227             vdwjidx0B        = 2*vdwtype[jnrB+0];
 228             vdwjidx0C        = 2*vdwtype[jnrC+0];
 229             vdwjidx0D        = 2*vdwtype[jnrD+0];
 230
 231             fjx0             = _mm_setzero_ps();
 232             fjy0             = _mm_setzero_ps();
 233             fjz0             = _mm_setzero_ps();
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             qq00             = _mm_mul_ps(iq0,jq0);
 241             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 242                                          vdwparam+vdwioffset0+vdwjidx0B,
 243                                          vdwparam+vdwioffset0+vdwjidx0C,
 244                                          vdwparam+vdwioffset0+vdwjidx0D,
 245                                          &c6_00,&c12_00);
 246
 247             /* REACTION-FIELD ELECTROSTATICS */
 248             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 249             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 250
 251             /* LENNARD-JONES DISPERSION/REPULSION */
 252
 253             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 254             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 255             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 256             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 257             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 258
 259             /* Update potential sum for this i atom from the interaction with this j atom. */
 260             velecsum         = _mm_add_ps(velecsum,velec);
 261             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 262
 263             fscal            = _mm_add_ps(felec,fvdw);
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = _mm_mul_ps(fscal,dx00);
 267             ty               = _mm_mul_ps(fscal,dy00);
 268             tz               = _mm_mul_ps(fscal,dz00);
 269
 270             /* Update vectorial force */
 271             fix0             = _mm_add_ps(fix0,tx);
 272             fiy0             = _mm_add_ps(fiy0,ty);
 273             fiz0             = _mm_add_ps(fiz0,tz);
 274
 275             fjx0             = _mm_add_ps(fjx0,tx);
 276             fjy0             = _mm_add_ps(fjy0,ty);
 277             fjz0             = _mm_add_ps(fjz0,tz);
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq10             = _mm_mul_ps(iq1,jq0);
 285
 286             /* REACTION-FIELD ELECTROSTATICS */
 287             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 288             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _mm_add_ps(velecsum,velec);
 292
 293             fscal            = felec;
 294
 295             /* Calculate temporary vectorial force */
 296             tx               = _mm_mul_ps(fscal,dx10);
 297             ty               = _mm_mul_ps(fscal,dy10);
 298             tz               = _mm_mul_ps(fscal,dz10);
 299
 300             /* Update vectorial force */
 301             fix1             = _mm_add_ps(fix1,tx);
 302             fiy1             = _mm_add_ps(fiy1,ty);
 303             fiz1             = _mm_add_ps(fiz1,tz);
 304
 305             fjx0             = _mm_add_ps(fjx0,tx);
 306             fjy0             = _mm_add_ps(fjy0,ty);
 307             fjz0             = _mm_add_ps(fjz0,tz);
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             /* Compute parameters for interactions between i and j atoms */
 314             qq20             = _mm_mul_ps(iq2,jq0);
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 318             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velecsum         = _mm_add_ps(velecsum,velec);
 322
 323             fscal            = felec;
 324
 325             /* Calculate temporary vectorial force */
 326             tx               = _mm_mul_ps(fscal,dx20);
 327             ty               = _mm_mul_ps(fscal,dy20);
 328             tz               = _mm_mul_ps(fscal,dz20);
 329
 330             /* Update vectorial force */
 331             fix2             = _mm_add_ps(fix2,tx);
 332             fiy2             = _mm_add_ps(fiy2,ty);
 333             fiz2             = _mm_add_ps(fiz2,tz);
 334
 335             fjx0             = _mm_add_ps(fjx0,tx);
 336             fjy0             = _mm_add_ps(fjy0,ty);
 337             fjz0             = _mm_add_ps(fjz0,tz);
 338
 339             fjptrA             = f+j_coord_offsetA;
 340             fjptrB             = f+j_coord_offsetB;
 341             fjptrC             = f+j_coord_offsetC;
 342             fjptrD             = f+j_coord_offsetD;
 343
 344             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 345
 346             /* Inner loop uses 108 flops */
 347         }
 348
 349         if(jidx<j_index_end)
 350         {
 351
 352             /* Get j neighbor index, and coordinate index */
 353             jnrlistA         = jjnr[jidx];
 354             jnrlistB         = jjnr[jidx+1];
 355             jnrlistC         = jjnr[jidx+2];
 356             jnrlistD         = jjnr[jidx+3];
 357             /* Sign of each element will be negative for non-real atoms.
 358              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 359              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 360              */
 361             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 362             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 363             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 364             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 365             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 366             j_coord_offsetA  = DIM*jnrA;
 367             j_coord_offsetB  = DIM*jnrB;
 368             j_coord_offsetC  = DIM*jnrC;
 369             j_coord_offsetD  = DIM*jnrD;
 370
 371             /* load j atom coordinates */
 372             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 373                                               x+j_coord_offsetC,x+j_coord_offsetD,
 374                                               &jx0,&jy0,&jz0);
 375
 376             /* Calculate displacement vector */
 377             dx00             = _mm_sub_ps(ix0,jx0);
 378             dy00             = _mm_sub_ps(iy0,jy0);
 379             dz00             = _mm_sub_ps(iz0,jz0);
 380             dx10             = _mm_sub_ps(ix1,jx0);
 381             dy10             = _mm_sub_ps(iy1,jy0);
 382             dz10             = _mm_sub_ps(iz1,jz0);
 383             dx20             = _mm_sub_ps(ix2,jx0);
 384             dy20             = _mm_sub_ps(iy2,jy0);
 385             dz20             = _mm_sub_ps(iz2,jz0);
 386
 387             /* Calculate squared distance and things based on it */
 388             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 389             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 390             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 391
 392             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 393             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 394             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 395
 396             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 397             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 398             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 399
 400             /* Load parameters for j particles */
 401             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 402                                                               charge+jnrC+0,charge+jnrD+0);
 403             vdwjidx0A        = 2*vdwtype[jnrA+0];
 404             vdwjidx0B        = 2*vdwtype[jnrB+0];
 405             vdwjidx0C        = 2*vdwtype[jnrC+0];
 406             vdwjidx0D        = 2*vdwtype[jnrD+0];
 407
 408             fjx0             = _mm_setzero_ps();
 409             fjy0             = _mm_setzero_ps();
 410             fjz0             = _mm_setzero_ps();
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             /* Compute parameters for interactions between i and j atoms */
 417             qq00             = _mm_mul_ps(iq0,jq0);
 418             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 419                                          vdwparam+vdwioffset0+vdwjidx0B,
 420                                          vdwparam+vdwioffset0+vdwjidx0C,
 421                                          vdwparam+vdwioffset0+vdwjidx0D,
 422                                          &c6_00,&c12_00);
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 426             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 427
 428             /* LENNARD-JONES DISPERSION/REPULSION */
 429
 430             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 431             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 432             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 433             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 434             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 435
 436             /* Update potential sum for this i atom from the interaction with this j atom. */
 437             velec            = _mm_andnot_ps(dummy_mask,velec);
 438             velecsum         = _mm_add_ps(velecsum,velec);
 439             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 440             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 441
 442             fscal            = _mm_add_ps(felec,fvdw);
 443
 444             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm_mul_ps(fscal,dx00);
 448             ty               = _mm_mul_ps(fscal,dy00);
 449             tz               = _mm_mul_ps(fscal,dz00);
 450
 451             /* Update vectorial force */
 452             fix0             = _mm_add_ps(fix0,tx);
 453             fiy0             = _mm_add_ps(fiy0,ty);
 454             fiz0             = _mm_add_ps(fiz0,tz);
 455
 456             fjx0             = _mm_add_ps(fjx0,tx);
 457             fjy0             = _mm_add_ps(fjy0,ty);
 458             fjz0             = _mm_add_ps(fjz0,tz);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* Compute parameters for interactions between i and j atoms */
 465             qq10             = _mm_mul_ps(iq1,jq0);
 466
 467             /* REACTION-FIELD ELECTROSTATICS */
 468             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 469             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 470
 471             /* Update potential sum for this i atom from the interaction with this j atom. */
 472             velec            = _mm_andnot_ps(dummy_mask,velec);
 473             velecsum         = _mm_add_ps(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = _mm_mul_ps(fscal,dx10);
 481             ty               = _mm_mul_ps(fscal,dy10);
 482             tz               = _mm_mul_ps(fscal,dz10);
 483
 484             /* Update vectorial force */
 485             fix1             = _mm_add_ps(fix1,tx);
 486             fiy1             = _mm_add_ps(fiy1,ty);
 487             fiz1             = _mm_add_ps(fiz1,tz);
 488
 489             fjx0             = _mm_add_ps(fjx0,tx);
 490             fjy0             = _mm_add_ps(fjy0,ty);
 491             fjz0             = _mm_add_ps(fjz0,tz);
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             /* Compute parameters for interactions between i and j atoms */
 498             qq20             = _mm_mul_ps(iq2,jq0);
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 502             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velec            = _mm_andnot_ps(dummy_mask,velec);
 506             velecsum         = _mm_add_ps(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = _mm_mul_ps(fscal,dx20);
 514             ty               = _mm_mul_ps(fscal,dy20);
 515             tz               = _mm_mul_ps(fscal,dz20);
 516
 517             /* Update vectorial force */
 518             fix2             = _mm_add_ps(fix2,tx);
 519             fiy2             = _mm_add_ps(fiy2,ty);
 520             fiz2             = _mm_add_ps(fiz2,tz);
 521
 522             fjx0             = _mm_add_ps(fjx0,tx);
 523             fjy0             = _mm_add_ps(fjy0,ty);
 524             fjz0             = _mm_add_ps(fjz0,tz);
 525
 526             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 527             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 528             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 529             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 530
 531             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 532
 533             /* Inner loop uses 108 flops */
 534         }
 535
 536         /* End of innermost loop */
 537
 538         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 539                                               f+i_coord_offset,fshift+i_shift_offset);
 540
 541         ggid                        = gid[iidx];
 542         /* Update potential energies */
 543         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 544         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 545
 546         /* Increment number of inner iterations */
 547         inneriter                  += j_index_end - j_index_start;
 548
 549         /* Outer loop uses 20 flops */
 550     }
 551
 552     /* Increment number of outer iterations */
 553     outeriter        += nri;
 554
 555     /* Update outer/inner flops */
 556
 557     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*108);
 558 }
 559 /*
 560  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single
 561  * Electrostatics interaction: ReactionField
 562  * VdW interaction:            LennardJones
 563  * Geometry:                   Water3-Particle
 564  * Calculate force/pot:        Force
 565  */
 566 void
 567 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single
 568                     (t_nblist                    * gmx_restrict       nlist,
 569                      rvec                        * gmx_restrict          xx,
 570                      rvec                        * gmx_restrict          ff,
 571                      t_forcerec                  * gmx_restrict          fr,
 572                      t_mdatoms                   * gmx_restrict     mdatoms,
 573                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 574                      t_nrnb                      * gmx_restrict        nrnb)
 575 {
 576     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 577      * just 0 for non-waters.
 578      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 579      * jnr indices corresponding to data put in the four positions in the SIMD register.
 580      */
 581     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 582     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 583     int              jnrA,jnrB,jnrC,jnrD;
 584     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 585     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 586     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 587     real             rcutoff_scalar;
 588     real             *shiftvec,*fshift,*x,*f;
 589     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 590     real             scratch[4*DIM];
 591     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 592     int              vdwioffset0;
 593     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 594     int              vdwioffset1;
 595     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 596     int              vdwioffset2;
 597     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 598     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 599     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 600     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 601     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 602     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 603     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 604     real             *charge;
 605     int              nvdwtype;
 606     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 607     int              *vdwtype;
 608     real             *vdwparam;
 609     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 610     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 611     __m128           dummy_mask,cutoff_mask;
 612     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 613     __m128           one     = _mm_set1_ps(1.0);
 614     __m128           two     = _mm_set1_ps(2.0);
 615     x                = xx[0];
 616     f                = ff[0];
 617
 618     nri              = nlist->nri;
 619     iinr             = nlist->iinr;
 620     jindex           = nlist->jindex;
 621     jjnr             = nlist->jjnr;
 622     shiftidx         = nlist->shift;
 623     gid              = nlist->gid;
 624     shiftvec         = fr->shift_vec[0];
 625     fshift           = fr->fshift[0];
 626     facel            = _mm_set1_ps(fr->epsfac);
 627     charge           = mdatoms->chargeA;
 628     krf              = _mm_set1_ps(fr->ic->k_rf);
 629     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 630     crf              = _mm_set1_ps(fr->ic->c_rf);
 631     nvdwtype         = fr->ntype;
 632     vdwparam         = fr->nbfp;
 633     vdwtype          = mdatoms->typeA;
 634
 635     /* Setup water-specific parameters */
 636     inr              = nlist->iinr[0];
 637     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 638     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 639     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 640     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 641
 642     /* Avoid stupid compiler warnings */
 643     jnrA = jnrB = jnrC = jnrD = 0;
 644     j_coord_offsetA = 0;
 645     j_coord_offsetB = 0;
 646     j_coord_offsetC = 0;
 647     j_coord_offsetD = 0;
 648
 649     outeriter        = 0;
 650     inneriter        = 0;
 651
 652     for(iidx=0;iidx<4*DIM;iidx++)
 653     {
 654         scratch[iidx] = 0.0;
 655     }
 656
 657     /* Start outer loop over neighborlists */
 658     for(iidx=0; iidx<nri; iidx++)
 659     {
 660         /* Load shift vector for this list */
 661         i_shift_offset   = DIM*shiftidx[iidx];
 662
 663         /* Load limits for loop over neighbors */
 664         j_index_start    = jindex[iidx];
 665         j_index_end      = jindex[iidx+1];
 666
 667         /* Get outer coordinate index */
 668         inr              = iinr[iidx];
 669         i_coord_offset   = DIM*inr;
 670
 671         /* Load i particle coords and add shift vector */
 672         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 673                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 674
 675         fix0             = _mm_setzero_ps();
 676         fiy0             = _mm_setzero_ps();
 677         fiz0             = _mm_setzero_ps();
 678         fix1             = _mm_setzero_ps();
 679         fiy1             = _mm_setzero_ps();
 680         fiz1             = _mm_setzero_ps();
 681         fix2             = _mm_setzero_ps();
 682         fiy2             = _mm_setzero_ps();
 683         fiz2             = _mm_setzero_ps();
 684
 685         /* Start inner kernel loop */
 686         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 687         {
 688
 689             /* Get j neighbor index, and coordinate index */
 690             jnrA             = jjnr[jidx];
 691             jnrB             = jjnr[jidx+1];
 692             jnrC             = jjnr[jidx+2];
 693             jnrD             = jjnr[jidx+3];
 694             j_coord_offsetA  = DIM*jnrA;
 695             j_coord_offsetB  = DIM*jnrB;
 696             j_coord_offsetC  = DIM*jnrC;
 697             j_coord_offsetD  = DIM*jnrD;
 698
 699             /* load j atom coordinates */
 700             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 701                                               x+j_coord_offsetC,x+j_coord_offsetD,
 702                                               &jx0,&jy0,&jz0);
 703
 704             /* Calculate displacement vector */
 705             dx00             = _mm_sub_ps(ix0,jx0);
 706             dy00             = _mm_sub_ps(iy0,jy0);
 707             dz00             = _mm_sub_ps(iz0,jz0);
 708             dx10             = _mm_sub_ps(ix1,jx0);
 709             dy10             = _mm_sub_ps(iy1,jy0);
 710             dz10             = _mm_sub_ps(iz1,jz0);
 711             dx20             = _mm_sub_ps(ix2,jx0);
 712             dy20             = _mm_sub_ps(iy2,jy0);
 713             dz20             = _mm_sub_ps(iz2,jz0);
 714
 715             /* Calculate squared distance and things based on it */
 716             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 717             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 718             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 719
 720             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 721             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 722             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 723
 724             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 725             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 726             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 727
 728             /* Load parameters for j particles */
 729             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 730                                                               charge+jnrC+0,charge+jnrD+0);
 731             vdwjidx0A        = 2*vdwtype[jnrA+0];
 732             vdwjidx0B        = 2*vdwtype[jnrB+0];
 733             vdwjidx0C        = 2*vdwtype[jnrC+0];
 734             vdwjidx0D        = 2*vdwtype[jnrD+0];
 735
 736             fjx0             = _mm_setzero_ps();
 737             fjy0             = _mm_setzero_ps();
 738             fjz0             = _mm_setzero_ps();
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             /* Compute parameters for interactions between i and j atoms */
 745             qq00             = _mm_mul_ps(iq0,jq0);
 746             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 747                                          vdwparam+vdwioffset0+vdwjidx0B,
 748                                          vdwparam+vdwioffset0+vdwjidx0C,
 749                                          vdwparam+vdwioffset0+vdwjidx0D,
 750                                          &c6_00,&c12_00);
 751
 752             /* REACTION-FIELD ELECTROSTATICS */
 753             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 754
 755             /* LENNARD-JONES DISPERSION/REPULSION */
 756
 757             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 758             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 759
 760             fscal            = _mm_add_ps(felec,fvdw);
 761
 762             /* Calculate temporary vectorial force */
 763             tx               = _mm_mul_ps(fscal,dx00);
 764             ty               = _mm_mul_ps(fscal,dy00);
 765             tz               = _mm_mul_ps(fscal,dz00);
 766
 767             /* Update vectorial force */
 768             fix0             = _mm_add_ps(fix0,tx);
 769             fiy0             = _mm_add_ps(fiy0,ty);
 770             fiz0             = _mm_add_ps(fiz0,tz);
 771
 772             fjx0             = _mm_add_ps(fjx0,tx);
 773             fjy0             = _mm_add_ps(fjy0,ty);
 774             fjz0             = _mm_add_ps(fjz0,tz);
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             /* Compute parameters for interactions between i and j atoms */
 781             qq10             = _mm_mul_ps(iq1,jq0);
 782
 783             /* REACTION-FIELD ELECTROSTATICS */
 784             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 785
 786             fscal            = felec;
 787
 788             /* Calculate temporary vectorial force */
 789             tx               = _mm_mul_ps(fscal,dx10);
 790             ty               = _mm_mul_ps(fscal,dy10);
 791             tz               = _mm_mul_ps(fscal,dz10);
 792
 793             /* Update vectorial force */
 794             fix1             = _mm_add_ps(fix1,tx);
 795             fiy1             = _mm_add_ps(fiy1,ty);
 796             fiz1             = _mm_add_ps(fiz1,tz);
 797
 798             fjx0             = _mm_add_ps(fjx0,tx);
 799             fjy0             = _mm_add_ps(fjy0,ty);
 800             fjz0             = _mm_add_ps(fjz0,tz);
 801
 802             /**************************
 803              * CALCULATE INTERACTIONS *
 804              **************************/
 805
 806             /* Compute parameters for interactions between i and j atoms */
 807             qq20             = _mm_mul_ps(iq2,jq0);
 808
 809             /* REACTION-FIELD ELECTROSTATICS */
 810             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 811
 812             fscal            = felec;
 813
 814             /* Calculate temporary vectorial force */
 815             tx               = _mm_mul_ps(fscal,dx20);
 816             ty               = _mm_mul_ps(fscal,dy20);
 817             tz               = _mm_mul_ps(fscal,dz20);
 818
 819             /* Update vectorial force */
 820             fix2             = _mm_add_ps(fix2,tx);
 821             fiy2             = _mm_add_ps(fiy2,ty);
 822             fiz2             = _mm_add_ps(fiz2,tz);
 823
 824             fjx0             = _mm_add_ps(fjx0,tx);
 825             fjy0             = _mm_add_ps(fjy0,ty);
 826             fjz0             = _mm_add_ps(fjz0,tz);
 827
 828             fjptrA             = f+j_coord_offsetA;
 829             fjptrB             = f+j_coord_offsetB;
 830             fjptrC             = f+j_coord_offsetC;
 831             fjptrD             = f+j_coord_offsetD;
 832
 833             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 834
 835             /* Inner loop uses 88 flops */
 836         }
 837
 838         if(jidx<j_index_end)
 839         {
 840
 841             /* Get j neighbor index, and coordinate index */
 842             jnrlistA         = jjnr[jidx];
 843             jnrlistB         = jjnr[jidx+1];
 844             jnrlistC         = jjnr[jidx+2];
 845             jnrlistD         = jjnr[jidx+3];
 846             /* Sign of each element will be negative for non-real atoms.
 847              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 848              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 849              */
 850             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 851             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 852             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 853             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 854             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 855             j_coord_offsetA  = DIM*jnrA;
 856             j_coord_offsetB  = DIM*jnrB;
 857             j_coord_offsetC  = DIM*jnrC;
 858             j_coord_offsetD  = DIM*jnrD;
 859
 860             /* load j atom coordinates */
 861             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 862                                               x+j_coord_offsetC,x+j_coord_offsetD,
 863                                               &jx0,&jy0,&jz0);
 864
 865             /* Calculate displacement vector */
 866             dx00             = _mm_sub_ps(ix0,jx0);
 867             dy00             = _mm_sub_ps(iy0,jy0);
 868             dz00             = _mm_sub_ps(iz0,jz0);
 869             dx10             = _mm_sub_ps(ix1,jx0);
 870             dy10             = _mm_sub_ps(iy1,jy0);
 871             dz10             = _mm_sub_ps(iz1,jz0);
 872             dx20             = _mm_sub_ps(ix2,jx0);
 873             dy20             = _mm_sub_ps(iy2,jy0);
 874             dz20             = _mm_sub_ps(iz2,jz0);
 875
 876             /* Calculate squared distance and things based on it */
 877             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 878             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 879             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 880
 881             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 882             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 883             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 884
 885             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 886             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 887             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 888
 889             /* Load parameters for j particles */
 890             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 891                                                               charge+jnrC+0,charge+jnrD+0);
 892             vdwjidx0A        = 2*vdwtype[jnrA+0];
 893             vdwjidx0B        = 2*vdwtype[jnrB+0];
 894             vdwjidx0C        = 2*vdwtype[jnrC+0];
 895             vdwjidx0D        = 2*vdwtype[jnrD+0];
 896
 897             fjx0             = _mm_setzero_ps();
 898             fjy0             = _mm_setzero_ps();
 899             fjz0             = _mm_setzero_ps();
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             qq00             = _mm_mul_ps(iq0,jq0);
 907             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 908                                          vdwparam+vdwioffset0+vdwjidx0B,
 909                                          vdwparam+vdwioffset0+vdwjidx0C,
 910                                          vdwparam+vdwioffset0+vdwjidx0D,
 911                                          &c6_00,&c12_00);
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 915
 916             /* LENNARD-JONES DISPERSION/REPULSION */
 917
 918             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 919             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 920
 921             fscal            = _mm_add_ps(felec,fvdw);
 922
 923             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = _mm_mul_ps(fscal,dx00);
 927             ty               = _mm_mul_ps(fscal,dy00);
 928             tz               = _mm_mul_ps(fscal,dz00);
 929
 930             /* Update vectorial force */
 931             fix0             = _mm_add_ps(fix0,tx);
 932             fiy0             = _mm_add_ps(fiy0,ty);
 933             fiz0             = _mm_add_ps(fiz0,tz);
 934
 935             fjx0             = _mm_add_ps(fjx0,tx);
 936             fjy0             = _mm_add_ps(fjy0,ty);
 937             fjz0             = _mm_add_ps(fjz0,tz);
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* Compute parameters for interactions between i and j atoms */
 944             qq10             = _mm_mul_ps(iq1,jq0);
 945
 946             /* REACTION-FIELD ELECTROSTATICS */
 947             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = _mm_mul_ps(fscal,dx10);
 955             ty               = _mm_mul_ps(fscal,dy10);
 956             tz               = _mm_mul_ps(fscal,dz10);
 957
 958             /* Update vectorial force */
 959             fix1             = _mm_add_ps(fix1,tx);
 960             fiy1             = _mm_add_ps(fiy1,ty);
 961             fiz1             = _mm_add_ps(fiz1,tz);
 962
 963             fjx0             = _mm_add_ps(fjx0,tx);
 964             fjy0             = _mm_add_ps(fjy0,ty);
 965             fjz0             = _mm_add_ps(fjz0,tz);
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             /* Compute parameters for interactions between i and j atoms */
 972             qq20             = _mm_mul_ps(iq2,jq0);
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 976
 977             fscal            = felec;
 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             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 996             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 997             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 998             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 999
1000             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1001
1002             /* Inner loop uses 88 flops */
1003         }
1004
1005         /* End of innermost loop */
1006
1007         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1008                                               f+i_coord_offset,fshift+i_shift_offset);
1009
1010         /* Increment number of inner iterations */
1011         inneriter                  += j_index_end - j_index_start;
1012
1013         /* Outer loop uses 18 flops */
1014     }
1015
1016     /* Increment number of outer iterations */
1017     outeriter        += nri;
1018
1019     /* Update outer/inner flops */
1020
1021     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);
1022 }