src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse4_1_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
  34 #include "kernelutil_x86_sse4_1_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse4_1_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse4_1_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     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128           dummy_mask,cutoff_mask;
  89     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  90     __m128           one     = _mm_set1_ps(1.0);
  91     __m128           two     = _mm_set1_ps(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_ps(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 112     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 113     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = jnrC = jnrD = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120     j_coord_offsetC = 0;
 121     j_coord_offsetD = 0;
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     for(iidx=0;iidx<4*DIM;iidx++)
 127     {
 128         scratch[iidx] = 0.0;
 129     }
 130
 131     /* Start outer loop over neighborlists */
 132     for(iidx=0; iidx<nri; iidx++)
 133     {
 134         /* Load shift vector for this list */
 135         i_shift_offset   = DIM*shiftidx[iidx];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 147                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 148
 149         fix0             = _mm_setzero_ps();
 150         fiy0             = _mm_setzero_ps();
 151         fiz0             = _mm_setzero_ps();
 152         fix1             = _mm_setzero_ps();
 153         fiy1             = _mm_setzero_ps();
 154         fiz1             = _mm_setzero_ps();
 155         fix2             = _mm_setzero_ps();
 156         fiy2             = _mm_setzero_ps();
 157         fiz2             = _mm_setzero_ps();
 158
 159         /* Reset potential sums */
 160         velecsum         = _mm_setzero_ps();
 161         vvdwsum          = _mm_setzero_ps();
 162
 163         /* Start inner kernel loop */
 164         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 165         {
 166
 167             /* Get j neighbor index, and coordinate index */
 168             jnrA             = jjnr[jidx];
 169             jnrB             = jjnr[jidx+1];
 170             jnrC             = jjnr[jidx+2];
 171             jnrD             = jjnr[jidx+3];
 172             j_coord_offsetA  = DIM*jnrA;
 173             j_coord_offsetB  = DIM*jnrB;
 174             j_coord_offsetC  = DIM*jnrC;
 175             j_coord_offsetD  = DIM*jnrD;
 176
 177             /* load j atom coordinates */
 178             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 179                                               x+j_coord_offsetC,x+j_coord_offsetD,
 180                                               &jx0,&jy0,&jz0);
 181
 182             /* Calculate displacement vector */
 183             dx00             = _mm_sub_ps(ix0,jx0);
 184             dy00             = _mm_sub_ps(iy0,jy0);
 185             dz00             = _mm_sub_ps(iz0,jz0);
 186             dx10             = _mm_sub_ps(ix1,jx0);
 187             dy10             = _mm_sub_ps(iy1,jy0);
 188             dz10             = _mm_sub_ps(iz1,jz0);
 189             dx20             = _mm_sub_ps(ix2,jx0);
 190             dy20             = _mm_sub_ps(iy2,jy0);
 191             dz20             = _mm_sub_ps(iz2,jz0);
 192
 193             /* Calculate squared distance and things based on it */
 194             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 195             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 196             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 197
 198             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 199             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 200             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 201
 202             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 203             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 204             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 205
 206             /* Load parameters for j particles */
 207             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 208                                                               charge+jnrC+0,charge+jnrD+0);
 209             vdwjidx0A        = 2*vdwtype[jnrA+0];
 210             vdwjidx0B        = 2*vdwtype[jnrB+0];
 211             vdwjidx0C        = 2*vdwtype[jnrC+0];
 212             vdwjidx0D        = 2*vdwtype[jnrD+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _mm_mul_ps(iq0,jq0);
 220             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 221                                          vdwparam+vdwioffset0+vdwjidx0B,
 222                                          vdwparam+vdwioffset0+vdwjidx0C,
 223                                          vdwparam+vdwioffset0+vdwjidx0D,
 224                                          &c6_00,&c12_00);
 225
 226             /* COULOMB ELECTROSTATICS */
 227             velec            = _mm_mul_ps(qq00,rinv00);
 228             felec            = _mm_mul_ps(velec,rinvsq00);
 229
 230             /* LENNARD-JONES DISPERSION/REPULSION */
 231
 232             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 233             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 234             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 235             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 236             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 237
 238             /* Update potential sum for this i atom from the interaction with this j atom. */
 239             velecsum         = _mm_add_ps(velecsum,velec);
 240             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 241
 242             fscal            = _mm_add_ps(felec,fvdw);
 243
 244             /* Calculate temporary vectorial force */
 245             tx               = _mm_mul_ps(fscal,dx00);
 246             ty               = _mm_mul_ps(fscal,dy00);
 247             tz               = _mm_mul_ps(fscal,dz00);
 248
 249             /* Update vectorial force */
 250             fix0             = _mm_add_ps(fix0,tx);
 251             fiy0             = _mm_add_ps(fiy0,ty);
 252             fiz0             = _mm_add_ps(fiz0,tz);
 253
 254             fjptrA             = f+j_coord_offsetA;
 255             fjptrB             = f+j_coord_offsetB;
 256             fjptrC             = f+j_coord_offsetC;
 257             fjptrD             = f+j_coord_offsetD;
 258             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             qq10             = _mm_mul_ps(iq1,jq0);
 266
 267             /* COULOMB ELECTROSTATICS */
 268             velec            = _mm_mul_ps(qq10,rinv10);
 269             felec            = _mm_mul_ps(velec,rinvsq10);
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velecsum         = _mm_add_ps(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = _mm_mul_ps(fscal,dx10);
 278             ty               = _mm_mul_ps(fscal,dy10);
 279             tz               = _mm_mul_ps(fscal,dz10);
 280
 281             /* Update vectorial force */
 282             fix1             = _mm_add_ps(fix1,tx);
 283             fiy1             = _mm_add_ps(fiy1,ty);
 284             fiz1             = _mm_add_ps(fiz1,tz);
 285
 286             fjptrA             = f+j_coord_offsetA;
 287             fjptrB             = f+j_coord_offsetB;
 288             fjptrC             = f+j_coord_offsetC;
 289             fjptrD             = f+j_coord_offsetD;
 290             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             /* Compute parameters for interactions between i and j atoms */
 297             qq20             = _mm_mul_ps(iq2,jq0);
 298
 299             /* COULOMB ELECTROSTATICS */
 300             velec            = _mm_mul_ps(qq20,rinv20);
 301             felec            = _mm_mul_ps(velec,rinvsq20);
 302
 303             /* Update potential sum for this i atom from the interaction with this j atom. */
 304             velecsum         = _mm_add_ps(velecsum,velec);
 305
 306             fscal            = felec;
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_ps(fscal,dx20);
 310             ty               = _mm_mul_ps(fscal,dy20);
 311             tz               = _mm_mul_ps(fscal,dz20);
 312
 313             /* Update vectorial force */
 314             fix2             = _mm_add_ps(fix2,tx);
 315             fiy2             = _mm_add_ps(fiy2,ty);
 316             fiz2             = _mm_add_ps(fiz2,tz);
 317
 318             fjptrA             = f+j_coord_offsetA;
 319             fjptrB             = f+j_coord_offsetB;
 320             fjptrC             = f+j_coord_offsetC;
 321             fjptrD             = f+j_coord_offsetD;
 322             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 323
 324             /* Inner loop uses 96 flops */
 325         }
 326
 327         if(jidx<j_index_end)
 328         {
 329
 330             /* Get j neighbor index, and coordinate index */
 331             jnrlistA         = jjnr[jidx];
 332             jnrlistB         = jjnr[jidx+1];
 333             jnrlistC         = jjnr[jidx+2];
 334             jnrlistD         = jjnr[jidx+3];
 335             /* Sign of each element will be negative for non-real atoms.
 336              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 337              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 338              */
 339             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 340             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 341             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 342             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 343             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 344             j_coord_offsetA  = DIM*jnrA;
 345             j_coord_offsetB  = DIM*jnrB;
 346             j_coord_offsetC  = DIM*jnrC;
 347             j_coord_offsetD  = DIM*jnrD;
 348
 349             /* load j atom coordinates */
 350             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 351                                               x+j_coord_offsetC,x+j_coord_offsetD,
 352                                               &jx0,&jy0,&jz0);
 353
 354             /* Calculate displacement vector */
 355             dx00             = _mm_sub_ps(ix0,jx0);
 356             dy00             = _mm_sub_ps(iy0,jy0);
 357             dz00             = _mm_sub_ps(iz0,jz0);
 358             dx10             = _mm_sub_ps(ix1,jx0);
 359             dy10             = _mm_sub_ps(iy1,jy0);
 360             dz10             = _mm_sub_ps(iz1,jz0);
 361             dx20             = _mm_sub_ps(ix2,jx0);
 362             dy20             = _mm_sub_ps(iy2,jy0);
 363             dz20             = _mm_sub_ps(iz2,jz0);
 364
 365             /* Calculate squared distance and things based on it */
 366             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 367             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 368             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 369
 370             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 371             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 372             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 373
 374             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 375             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 376             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 377
 378             /* Load parameters for j particles */
 379             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 380                                                               charge+jnrC+0,charge+jnrD+0);
 381             vdwjidx0A        = 2*vdwtype[jnrA+0];
 382             vdwjidx0B        = 2*vdwtype[jnrB+0];
 383             vdwjidx0C        = 2*vdwtype[jnrC+0];
 384             vdwjidx0D        = 2*vdwtype[jnrD+0];
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             /* Compute parameters for interactions between i and j atoms */
 391             qq00             = _mm_mul_ps(iq0,jq0);
 392             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 393                                          vdwparam+vdwioffset0+vdwjidx0B,
 394                                          vdwparam+vdwioffset0+vdwjidx0C,
 395                                          vdwparam+vdwioffset0+vdwjidx0D,
 396                                          &c6_00,&c12_00);
 397
 398             /* COULOMB ELECTROSTATICS */
 399             velec            = _mm_mul_ps(qq00,rinv00);
 400             felec            = _mm_mul_ps(velec,rinvsq00);
 401
 402             /* LENNARD-JONES DISPERSION/REPULSION */
 403
 404             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 405             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 406             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 407             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 408             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velec            = _mm_andnot_ps(dummy_mask,velec);
 412             velecsum         = _mm_add_ps(velecsum,velec);
 413             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 414             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 415
 416             fscal            = _mm_add_ps(felec,fvdw);
 417
 418             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_ps(fscal,dx00);
 422             ty               = _mm_mul_ps(fscal,dy00);
 423             tz               = _mm_mul_ps(fscal,dz00);
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_add_ps(fix0,tx);
 427             fiy0             = _mm_add_ps(fiy0,ty);
 428             fiz0             = _mm_add_ps(fiz0,tz);
 429
 430             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 431             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 432             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 433             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 434             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             /* Compute parameters for interactions between i and j atoms */
 441             qq10             = _mm_mul_ps(iq1,jq0);
 442
 443             /* COULOMB ELECTROSTATICS */
 444             velec            = _mm_mul_ps(qq10,rinv10);
 445             felec            = _mm_mul_ps(velec,rinvsq10);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velec            = _mm_andnot_ps(dummy_mask,velec);
 449             velecsum         = _mm_add_ps(velecsum,velec);
 450
 451             fscal            = felec;
 452
 453             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm_mul_ps(fscal,dx10);
 457             ty               = _mm_mul_ps(fscal,dy10);
 458             tz               = _mm_mul_ps(fscal,dz10);
 459
 460             /* Update vectorial force */
 461             fix1             = _mm_add_ps(fix1,tx);
 462             fiy1             = _mm_add_ps(fiy1,ty);
 463             fiz1             = _mm_add_ps(fiz1,tz);
 464
 465             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 466             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 467             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 468             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 469             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             /* Compute parameters for interactions between i and j atoms */
 476             qq20             = _mm_mul_ps(iq2,jq0);
 477
 478             /* COULOMB ELECTROSTATICS */
 479             velec            = _mm_mul_ps(qq20,rinv20);
 480             felec            = _mm_mul_ps(velec,rinvsq20);
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velec            = _mm_andnot_ps(dummy_mask,velec);
 484             velecsum         = _mm_add_ps(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = _mm_mul_ps(fscal,dx20);
 492             ty               = _mm_mul_ps(fscal,dy20);
 493             tz               = _mm_mul_ps(fscal,dz20);
 494
 495             /* Update vectorial force */
 496             fix2             = _mm_add_ps(fix2,tx);
 497             fiy2             = _mm_add_ps(fiy2,ty);
 498             fiz2             = _mm_add_ps(fiz2,tz);
 499
 500             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 501             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 502             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 503             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 504             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 505
 506             /* Inner loop uses 96 flops */
 507         }
 508
 509         /* End of innermost loop */
 510
 511         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 512                                               f+i_coord_offset,fshift+i_shift_offset);
 513
 514         ggid                        = gid[iidx];
 515         /* Update potential energies */
 516         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 517         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 518
 519         /* Increment number of inner iterations */
 520         inneriter                  += j_index_end - j_index_start;
 521
 522         /* Outer loop uses 20 flops */
 523     }
 524
 525     /* Increment number of outer iterations */
 526     outeriter        += nri;
 527
 528     /* Update outer/inner flops */
 529
 530     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96);
 531 }
 532 /*
 533  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single
 534  * Electrostatics interaction: Coulomb
 535  * VdW interaction:            LennardJones
 536  * Geometry:                   Water3-Particle
 537  * Calculate force/pot:        Force
 538  */
 539 void
 540 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single
 541                     (t_nblist * gmx_restrict                nlist,
 542                      rvec * gmx_restrict                    xx,
 543                      rvec * gmx_restrict                    ff,
 544                      t_forcerec * gmx_restrict              fr,
 545                      t_mdatoms * gmx_restrict               mdatoms,
 546                      nb_kernel_data_t * gmx_restrict        kernel_data,
 547                      t_nrnb * gmx_restrict                  nrnb)
 548 {
 549     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 550      * just 0 for non-waters.
 551      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 552      * jnr indices corresponding to data put in the four positions in the SIMD register.
 553      */
 554     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 555     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 556     int              jnrA,jnrB,jnrC,jnrD;
 557     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 558     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 559     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 560     real             rcutoff_scalar;
 561     real             *shiftvec,*fshift,*x,*f;
 562     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 563     real             scratch[4*DIM];
 564     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 565     int              vdwioffset0;
 566     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 567     int              vdwioffset1;
 568     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 569     int              vdwioffset2;
 570     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 571     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 572     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 573     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 574     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 575     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 576     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 577     real             *charge;
 578     int              nvdwtype;
 579     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 580     int              *vdwtype;
 581     real             *vdwparam;
 582     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 583     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 584     __m128           dummy_mask,cutoff_mask;
 585     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 586     __m128           one     = _mm_set1_ps(1.0);
 587     __m128           two     = _mm_set1_ps(2.0);
 588     x                = xx[0];
 589     f                = ff[0];
 590
 591     nri              = nlist->nri;
 592     iinr             = nlist->iinr;
 593     jindex           = nlist->jindex;
 594     jjnr             = nlist->jjnr;
 595     shiftidx         = nlist->shift;
 596     gid              = nlist->gid;
 597     shiftvec         = fr->shift_vec[0];
 598     fshift           = fr->fshift[0];
 599     facel            = _mm_set1_ps(fr->epsfac);
 600     charge           = mdatoms->chargeA;
 601     nvdwtype         = fr->ntype;
 602     vdwparam         = fr->nbfp;
 603     vdwtype          = mdatoms->typeA;
 604
 605     /* Setup water-specific parameters */
 606     inr              = nlist->iinr[0];
 607     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 608     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 609     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 610     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 611
 612     /* Avoid stupid compiler warnings */
 613     jnrA = jnrB = jnrC = jnrD = 0;
 614     j_coord_offsetA = 0;
 615     j_coord_offsetB = 0;
 616     j_coord_offsetC = 0;
 617     j_coord_offsetD = 0;
 618
 619     outeriter        = 0;
 620     inneriter        = 0;
 621
 622     for(iidx=0;iidx<4*DIM;iidx++)
 623     {
 624         scratch[iidx] = 0.0;
 625     }
 626
 627     /* Start outer loop over neighborlists */
 628     for(iidx=0; iidx<nri; iidx++)
 629     {
 630         /* Load shift vector for this list */
 631         i_shift_offset   = DIM*shiftidx[iidx];
 632
 633         /* Load limits for loop over neighbors */
 634         j_index_start    = jindex[iidx];
 635         j_index_end      = jindex[iidx+1];
 636
 637         /* Get outer coordinate index */
 638         inr              = iinr[iidx];
 639         i_coord_offset   = DIM*inr;
 640
 641         /* Load i particle coords and add shift vector */
 642         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 643                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 644
 645         fix0             = _mm_setzero_ps();
 646         fiy0             = _mm_setzero_ps();
 647         fiz0             = _mm_setzero_ps();
 648         fix1             = _mm_setzero_ps();
 649         fiy1             = _mm_setzero_ps();
 650         fiz1             = _mm_setzero_ps();
 651         fix2             = _mm_setzero_ps();
 652         fiy2             = _mm_setzero_ps();
 653         fiz2             = _mm_setzero_ps();
 654
 655         /* Start inner kernel loop */
 656         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 657         {
 658
 659             /* Get j neighbor index, and coordinate index */
 660             jnrA             = jjnr[jidx];
 661             jnrB             = jjnr[jidx+1];
 662             jnrC             = jjnr[jidx+2];
 663             jnrD             = jjnr[jidx+3];
 664             j_coord_offsetA  = DIM*jnrA;
 665             j_coord_offsetB  = DIM*jnrB;
 666             j_coord_offsetC  = DIM*jnrC;
 667             j_coord_offsetD  = DIM*jnrD;
 668
 669             /* load j atom coordinates */
 670             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 671                                               x+j_coord_offsetC,x+j_coord_offsetD,
 672                                               &jx0,&jy0,&jz0);
 673
 674             /* Calculate displacement vector */
 675             dx00             = _mm_sub_ps(ix0,jx0);
 676             dy00             = _mm_sub_ps(iy0,jy0);
 677             dz00             = _mm_sub_ps(iz0,jz0);
 678             dx10             = _mm_sub_ps(ix1,jx0);
 679             dy10             = _mm_sub_ps(iy1,jy0);
 680             dz10             = _mm_sub_ps(iz1,jz0);
 681             dx20             = _mm_sub_ps(ix2,jx0);
 682             dy20             = _mm_sub_ps(iy2,jy0);
 683             dz20             = _mm_sub_ps(iz2,jz0);
 684
 685             /* Calculate squared distance and things based on it */
 686             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 687             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 688             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 689
 690             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 691             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 692             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 693
 694             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 695             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 696             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 697
 698             /* Load parameters for j particles */
 699             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 700                                                               charge+jnrC+0,charge+jnrD+0);
 701             vdwjidx0A        = 2*vdwtype[jnrA+0];
 702             vdwjidx0B        = 2*vdwtype[jnrB+0];
 703             vdwjidx0C        = 2*vdwtype[jnrC+0];
 704             vdwjidx0D        = 2*vdwtype[jnrD+0];
 705
 706             /**************************
 707              * CALCULATE INTERACTIONS *
 708              **************************/
 709
 710             /* Compute parameters for interactions between i and j atoms */
 711             qq00             = _mm_mul_ps(iq0,jq0);
 712             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 713                                          vdwparam+vdwioffset0+vdwjidx0B,
 714                                          vdwparam+vdwioffset0+vdwjidx0C,
 715                                          vdwparam+vdwioffset0+vdwjidx0D,
 716                                          &c6_00,&c12_00);
 717
 718             /* COULOMB ELECTROSTATICS */
 719             velec            = _mm_mul_ps(qq00,rinv00);
 720             felec            = _mm_mul_ps(velec,rinvsq00);
 721
 722             /* LENNARD-JONES DISPERSION/REPULSION */
 723
 724             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 725             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 726
 727             fscal            = _mm_add_ps(felec,fvdw);
 728
 729             /* Calculate temporary vectorial force */
 730             tx               = _mm_mul_ps(fscal,dx00);
 731             ty               = _mm_mul_ps(fscal,dy00);
 732             tz               = _mm_mul_ps(fscal,dz00);
 733
 734             /* Update vectorial force */
 735             fix0             = _mm_add_ps(fix0,tx);
 736             fiy0             = _mm_add_ps(fiy0,ty);
 737             fiz0             = _mm_add_ps(fiz0,tz);
 738
 739             fjptrA             = f+j_coord_offsetA;
 740             fjptrB             = f+j_coord_offsetB;
 741             fjptrC             = f+j_coord_offsetC;
 742             fjptrD             = f+j_coord_offsetD;
 743             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 744
 745             /**************************
 746              * CALCULATE INTERACTIONS *
 747              **************************/
 748
 749             /* Compute parameters for interactions between i and j atoms */
 750             qq10             = _mm_mul_ps(iq1,jq0);
 751
 752             /* COULOMB ELECTROSTATICS */
 753             velec            = _mm_mul_ps(qq10,rinv10);
 754             felec            = _mm_mul_ps(velec,rinvsq10);
 755
 756             fscal            = felec;
 757
 758             /* Calculate temporary vectorial force */
 759             tx               = _mm_mul_ps(fscal,dx10);
 760             ty               = _mm_mul_ps(fscal,dy10);
 761             tz               = _mm_mul_ps(fscal,dz10);
 762
 763             /* Update vectorial force */
 764             fix1             = _mm_add_ps(fix1,tx);
 765             fiy1             = _mm_add_ps(fiy1,ty);
 766             fiz1             = _mm_add_ps(fiz1,tz);
 767
 768             fjptrA             = f+j_coord_offsetA;
 769             fjptrB             = f+j_coord_offsetB;
 770             fjptrC             = f+j_coord_offsetC;
 771             fjptrD             = f+j_coord_offsetD;
 772             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             /* Compute parameters for interactions between i and j atoms */
 779             qq20             = _mm_mul_ps(iq2,jq0);
 780
 781             /* COULOMB ELECTROSTATICS */
 782             velec            = _mm_mul_ps(qq20,rinv20);
 783             felec            = _mm_mul_ps(velec,rinvsq20);
 784
 785             fscal            = felec;
 786
 787             /* Calculate temporary vectorial force */
 788             tx               = _mm_mul_ps(fscal,dx20);
 789             ty               = _mm_mul_ps(fscal,dy20);
 790             tz               = _mm_mul_ps(fscal,dz20);
 791
 792             /* Update vectorial force */
 793             fix2             = _mm_add_ps(fix2,tx);
 794             fiy2             = _mm_add_ps(fiy2,ty);
 795             fiz2             = _mm_add_ps(fiz2,tz);
 796
 797             fjptrA             = f+j_coord_offsetA;
 798             fjptrB             = f+j_coord_offsetB;
 799             fjptrC             = f+j_coord_offsetC;
 800             fjptrD             = f+j_coord_offsetD;
 801             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 802
 803             /* Inner loop uses 88 flops */
 804         }
 805
 806         if(jidx<j_index_end)
 807         {
 808
 809             /* Get j neighbor index, and coordinate index */
 810             jnrlistA         = jjnr[jidx];
 811             jnrlistB         = jjnr[jidx+1];
 812             jnrlistC         = jjnr[jidx+2];
 813             jnrlistD         = jjnr[jidx+3];
 814             /* Sign of each element will be negative for non-real atoms.
 815              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 816              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 817              */
 818             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 819             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 820             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 821             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 822             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 823             j_coord_offsetA  = DIM*jnrA;
 824             j_coord_offsetB  = DIM*jnrB;
 825             j_coord_offsetC  = DIM*jnrC;
 826             j_coord_offsetD  = DIM*jnrD;
 827
 828             /* load j atom coordinates */
 829             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 830                                               x+j_coord_offsetC,x+j_coord_offsetD,
 831                                               &jx0,&jy0,&jz0);
 832
 833             /* Calculate displacement vector */
 834             dx00             = _mm_sub_ps(ix0,jx0);
 835             dy00             = _mm_sub_ps(iy0,jy0);
 836             dz00             = _mm_sub_ps(iz0,jz0);
 837             dx10             = _mm_sub_ps(ix1,jx0);
 838             dy10             = _mm_sub_ps(iy1,jy0);
 839             dz10             = _mm_sub_ps(iz1,jz0);
 840             dx20             = _mm_sub_ps(ix2,jx0);
 841             dy20             = _mm_sub_ps(iy2,jy0);
 842             dz20             = _mm_sub_ps(iz2,jz0);
 843
 844             /* Calculate squared distance and things based on it */
 845             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 846             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 847             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 848
 849             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 850             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 851             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 852
 853             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 854             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 855             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 856
 857             /* Load parameters for j particles */
 858             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 859                                                               charge+jnrC+0,charge+jnrD+0);
 860             vdwjidx0A        = 2*vdwtype[jnrA+0];
 861             vdwjidx0B        = 2*vdwtype[jnrB+0];
 862             vdwjidx0C        = 2*vdwtype[jnrC+0];
 863             vdwjidx0D        = 2*vdwtype[jnrD+0];
 864
 865             /**************************
 866              * CALCULATE INTERACTIONS *
 867              **************************/
 868
 869             /* Compute parameters for interactions between i and j atoms */
 870             qq00             = _mm_mul_ps(iq0,jq0);
 871             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 872                                          vdwparam+vdwioffset0+vdwjidx0B,
 873                                          vdwparam+vdwioffset0+vdwjidx0C,
 874                                          vdwparam+vdwioffset0+vdwjidx0D,
 875                                          &c6_00,&c12_00);
 876
 877             /* COULOMB ELECTROSTATICS */
 878             velec            = _mm_mul_ps(qq00,rinv00);
 879             felec            = _mm_mul_ps(velec,rinvsq00);
 880
 881             /* LENNARD-JONES DISPERSION/REPULSION */
 882
 883             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 884             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 885
 886             fscal            = _mm_add_ps(felec,fvdw);
 887
 888             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 889
 890             /* Calculate temporary vectorial force */
 891             tx               = _mm_mul_ps(fscal,dx00);
 892             ty               = _mm_mul_ps(fscal,dy00);
 893             tz               = _mm_mul_ps(fscal,dz00);
 894
 895             /* Update vectorial force */
 896             fix0             = _mm_add_ps(fix0,tx);
 897             fiy0             = _mm_add_ps(fiy0,ty);
 898             fiz0             = _mm_add_ps(fiz0,tz);
 899
 900             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 901             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 902             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 903             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 904             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             /* Compute parameters for interactions between i and j atoms */
 911             qq10             = _mm_mul_ps(iq1,jq0);
 912
 913             /* COULOMB ELECTROSTATICS */
 914             velec            = _mm_mul_ps(qq10,rinv10);
 915             felec            = _mm_mul_ps(velec,rinvsq10);
 916
 917             fscal            = felec;
 918
 919             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = _mm_mul_ps(fscal,dx10);
 923             ty               = _mm_mul_ps(fscal,dy10);
 924             tz               = _mm_mul_ps(fscal,dz10);
 925
 926             /* Update vectorial force */
 927             fix1             = _mm_add_ps(fix1,tx);
 928             fiy1             = _mm_add_ps(fiy1,ty);
 929             fiz1             = _mm_add_ps(fiz1,tz);
 930
 931             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 932             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 933             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 934             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 935             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             /* Compute parameters for interactions between i and j atoms */
 942             qq20             = _mm_mul_ps(iq2,jq0);
 943
 944             /* COULOMB ELECTROSTATICS */
 945             velec            = _mm_mul_ps(qq20,rinv20);
 946             felec            = _mm_mul_ps(velec,rinvsq20);
 947
 948             fscal            = felec;
 949
 950             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = _mm_mul_ps(fscal,dx20);
 954             ty               = _mm_mul_ps(fscal,dy20);
 955             tz               = _mm_mul_ps(fscal,dz20);
 956
 957             /* Update vectorial force */
 958             fix2             = _mm_add_ps(fix2,tx);
 959             fiy2             = _mm_add_ps(fiy2,ty);
 960             fiz2             = _mm_add_ps(fiz2,tz);
 961
 962             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 963             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 964             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 965             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 966             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 967
 968             /* Inner loop uses 88 flops */
 969         }
 970
 971         /* End of innermost loop */
 972
 973         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 974                                               f+i_coord_offset,fshift+i_shift_offset);
 975
 976         /* Increment number of inner iterations */
 977         inneriter                  += j_index_end - j_index_start;
 978
 979         /* Outer loop uses 18 flops */
 980     }
 981
 982     /* Increment number of outer iterations */
 983     outeriter        += nri;
 984
 985     /* Update outer/inner flops */
 986
 987     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);
 988 }