src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  73     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  84     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  85     __m128           dummy_mask,cutoff_mask;
  86     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  87     __m128           one     = _mm_set1_ps(1.0);
  88     __m128           two     = _mm_set1_ps(2.0);
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = _mm_set1_ps(fr->epsfac);
 101     charge           = mdatoms->chargeA;
 102     krf              = _mm_set1_ps(fr->ic->k_rf);
 103     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 104     crf              = _mm_set1_ps(fr->ic->c_rf);
 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     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131         shX              = shiftvec[i_shift_offset+XX];
 132         shY              = shiftvec[i_shift_offset+YY];
 133         shZ              = shiftvec[i_shift_offset+ZZ];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 145         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 146         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 147         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 148         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 149         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 150         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 151         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 152         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 153
 154         fix0             = _mm_setzero_ps();
 155         fiy0             = _mm_setzero_ps();
 156         fiz0             = _mm_setzero_ps();
 157         fix1             = _mm_setzero_ps();
 158         fiy1             = _mm_setzero_ps();
 159         fiz1             = _mm_setzero_ps();
 160         fix2             = _mm_setzero_ps();
 161         fiy2             = _mm_setzero_ps();
 162         fiz2             = _mm_setzero_ps();
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm_setzero_ps();
 166         vvdwsum          = _mm_setzero_ps();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             jnrC             = jjnr[jidx+2];
 176             jnrD             = jjnr[jidx+3];
 177
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180             j_coord_offsetC  = DIM*jnrC;
 181             j_coord_offsetD  = DIM*jnrD;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               x+j_coord_offsetC,x+j_coord_offsetD,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm_sub_ps(ix0,jx0);
 190             dy00             = _mm_sub_ps(iy0,jy0);
 191             dz00             = _mm_sub_ps(iz0,jz0);
 192             dx10             = _mm_sub_ps(ix1,jx0);
 193             dy10             = _mm_sub_ps(iy1,jy0);
 194             dz10             = _mm_sub_ps(iz1,jz0);
 195             dx20             = _mm_sub_ps(ix2,jx0);
 196             dy20             = _mm_sub_ps(iy2,jy0);
 197             dz20             = _mm_sub_ps(iz2,jz0);
 198
 199             /* Calculate squared distance and things based on it */
 200             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 201             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 202             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 203
 204             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 205             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 206             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 207
 208             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 209             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 210             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 211
 212             /* Load parameters for j particles */
 213             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 214                                                               charge+jnrC+0,charge+jnrD+0);
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217             vdwjidx0C        = 2*vdwtype[jnrC+0];
 218             vdwjidx0D        = 2*vdwtype[jnrD+0];
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             /* Compute parameters for interactions between i and j atoms */
 225             qq00             = _mm_mul_ps(iq0,jq0);
 226             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 227                                          vdwparam+vdwioffset0+vdwjidx0B,
 228                                          vdwparam+vdwioffset0+vdwjidx0C,
 229                                          vdwparam+vdwioffset0+vdwjidx0D,
 230                                          &c6_00,&c12_00);
 231
 232             /* REACTION-FIELD ELECTROSTATICS */
 233             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 234             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 239             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 240             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 241             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 242             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             velecsum         = _mm_add_ps(velecsum,velec);
 246             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 247
 248             fscal            = _mm_add_ps(felec,fvdw);
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = _mm_mul_ps(fscal,dx00);
 252             ty               = _mm_mul_ps(fscal,dy00);
 253             tz               = _mm_mul_ps(fscal,dz00);
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_add_ps(fix0,tx);
 257             fiy0             = _mm_add_ps(fiy0,ty);
 258             fiz0             = _mm_add_ps(fiz0,tz);
 259
 260             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 261                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 262                                                    tx,ty,tz);
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             /* Compute parameters for interactions between i and j atoms */
 269             qq10             = _mm_mul_ps(iq1,jq0);
 270
 271             /* REACTION-FIELD ELECTROSTATICS */
 272             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 273             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velecsum         = _mm_add_ps(velecsum,velec);
 277
 278             fscal            = felec;
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = _mm_mul_ps(fscal,dx10);
 282             ty               = _mm_mul_ps(fscal,dy10);
 283             tz               = _mm_mul_ps(fscal,dz10);
 284
 285             /* Update vectorial force */
 286             fix1             = _mm_add_ps(fix1,tx);
 287             fiy1             = _mm_add_ps(fiy1,ty);
 288             fiz1             = _mm_add_ps(fiz1,tz);
 289
 290             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 291                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 292                                                    tx,ty,tz);
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             /* Compute parameters for interactions between i and j atoms */
 299             qq20             = _mm_mul_ps(iq2,jq0);
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 303             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             velecsum         = _mm_add_ps(velecsum,velec);
 307
 308             fscal            = felec;
 309
 310             /* Calculate temporary vectorial force */
 311             tx               = _mm_mul_ps(fscal,dx20);
 312             ty               = _mm_mul_ps(fscal,dy20);
 313             tz               = _mm_mul_ps(fscal,dz20);
 314
 315             /* Update vectorial force */
 316             fix2             = _mm_add_ps(fix2,tx);
 317             fiy2             = _mm_add_ps(fiy2,ty);
 318             fiz2             = _mm_add_ps(fiz2,tz);
 319
 320             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 321                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 322                                                    tx,ty,tz);
 323
 324             /* Inner loop uses 108 flops */
 325         }
 326
 327         if(jidx<j_index_end)
 328         {
 329
 330             /* Get j neighbor index, and coordinate index */
 331             jnrA             = jjnr[jidx];
 332             jnrB             = jjnr[jidx+1];
 333             jnrC             = jjnr[jidx+2];
 334             jnrD             = jjnr[jidx+3];
 335
 336             /* Sign of each element will be negative for non-real atoms.
 337              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 338              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 339              */
 340             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 341             jnrA       = (jnrA>=0) ? jnrA : 0;
 342             jnrB       = (jnrB>=0) ? jnrB : 0;
 343             jnrC       = (jnrC>=0) ? jnrC : 0;
 344             jnrD       = (jnrD>=0) ? jnrD : 0;
 345
 346             j_coord_offsetA  = DIM*jnrA;
 347             j_coord_offsetB  = DIM*jnrB;
 348             j_coord_offsetC  = DIM*jnrC;
 349             j_coord_offsetD  = DIM*jnrD;
 350
 351             /* load j atom coordinates */
 352             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 353                                               x+j_coord_offsetC,x+j_coord_offsetD,
 354                                               &jx0,&jy0,&jz0);
 355
 356             /* Calculate displacement vector */
 357             dx00             = _mm_sub_ps(ix0,jx0);
 358             dy00             = _mm_sub_ps(iy0,jy0);
 359             dz00             = _mm_sub_ps(iz0,jz0);
 360             dx10             = _mm_sub_ps(ix1,jx0);
 361             dy10             = _mm_sub_ps(iy1,jy0);
 362             dz10             = _mm_sub_ps(iz1,jz0);
 363             dx20             = _mm_sub_ps(ix2,jx0);
 364             dy20             = _mm_sub_ps(iy2,jy0);
 365             dz20             = _mm_sub_ps(iz2,jz0);
 366
 367             /* Calculate squared distance and things based on it */
 368             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 369             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 370             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 371
 372             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 373             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 374             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 375
 376             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 377             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 378             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 379
 380             /* Load parameters for j particles */
 381             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 382                                                               charge+jnrC+0,charge+jnrD+0);
 383             vdwjidx0A        = 2*vdwtype[jnrA+0];
 384             vdwjidx0B        = 2*vdwtype[jnrB+0];
 385             vdwjidx0C        = 2*vdwtype[jnrC+0];
 386             vdwjidx0D        = 2*vdwtype[jnrD+0];
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             qq00             = _mm_mul_ps(iq0,jq0);
 394             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 395                                          vdwparam+vdwioffset0+vdwjidx0B,
 396                                          vdwparam+vdwioffset0+vdwjidx0C,
 397                                          vdwparam+vdwioffset0+vdwjidx0D,
 398                                          &c6_00,&c12_00);
 399
 400             /* REACTION-FIELD ELECTROSTATICS */
 401             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 402             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 403
 404             /* LENNARD-JONES DISPERSION/REPULSION */
 405
 406             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 407             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 408             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 409             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 410             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velec            = _mm_andnot_ps(dummy_mask,velec);
 414             velecsum         = _mm_add_ps(velecsum,velec);
 415             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 416             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 417
 418             fscal            = _mm_add_ps(felec,fvdw);
 419
 420             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm_mul_ps(fscal,dx00);
 424             ty               = _mm_mul_ps(fscal,dy00);
 425             tz               = _mm_mul_ps(fscal,dz00);
 426
 427             /* Update vectorial force */
 428             fix0             = _mm_add_ps(fix0,tx);
 429             fiy0             = _mm_add_ps(fiy0,ty);
 430             fiz0             = _mm_add_ps(fiz0,tz);
 431
 432             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 433                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 434                                                    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             /* REACTION-FIELD ELECTROSTATICS */
 444             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 445             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 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             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 466                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 467                                                    tx,ty,tz);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* Compute parameters for interactions between i and j atoms */
 474             qq20             = _mm_mul_ps(iq2,jq0);
 475
 476             /* REACTION-FIELD ELECTROSTATICS */
 477             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 478             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 479
 480             /* Update potential sum for this i atom from the interaction with this j atom. */
 481             velec            = _mm_andnot_ps(dummy_mask,velec);
 482             velecsum         = _mm_add_ps(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_ps(fscal,dx20);
 490             ty               = _mm_mul_ps(fscal,dy20);
 491             tz               = _mm_mul_ps(fscal,dz20);
 492
 493             /* Update vectorial force */
 494             fix2             = _mm_add_ps(fix2,tx);
 495             fiy2             = _mm_add_ps(fiy2,ty);
 496             fiz2             = _mm_add_ps(fiz2,tz);
 497
 498             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 499                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 500                                                    tx,ty,tz);
 501
 502             /* Inner loop uses 108 flops */
 503         }
 504
 505         /* End of innermost loop */
 506
 507         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 508                                               f+i_coord_offset,fshift+i_shift_offset);
 509
 510         ggid                        = gid[iidx];
 511         /* Update potential energies */
 512         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 513         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 514
 515         /* Increment number of inner iterations */
 516         inneriter                  += j_index_end - j_index_start;
 517
 518         /* Outer loop uses 29 flops */
 519     }
 520
 521     /* Increment number of outer iterations */
 522     outeriter        += nri;
 523
 524     /* Update outer/inner flops */
 525
 526     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*29 + inneriter*108);
 527 }
 528 /*
 529  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse2_single
 530  * Electrostatics interaction: ReactionField
 531  * VdW interaction:            LennardJones
 532  * Geometry:                   Water3-Particle
 533  * Calculate force/pot:        Force
 534  */
 535 void
 536 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse2_single
 537                     (t_nblist * gmx_restrict                nlist,
 538                      rvec * gmx_restrict                    xx,
 539                      rvec * gmx_restrict                    ff,
 540                      t_forcerec * gmx_restrict              fr,
 541                      t_mdatoms * gmx_restrict               mdatoms,
 542                      nb_kernel_data_t * gmx_restrict        kernel_data,
 543                      t_nrnb * gmx_restrict                  nrnb)
 544 {
 545     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 546      * just 0 for non-waters.
 547      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 548      * jnr indices corresponding to data put in the four positions in the SIMD register.
 549      */
 550     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 551     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 552     int              jnrA,jnrB,jnrC,jnrD;
 553     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 554     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 555     real             shX,shY,shZ,rcutoff_scalar;
 556     real             *shiftvec,*fshift,*x,*f;
 557     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 558     int              vdwioffset0;
 559     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 560     int              vdwioffset1;
 561     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 562     int              vdwioffset2;
 563     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 564     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 565     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 566     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 567     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 568     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 569     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 570     real             *charge;
 571     int              nvdwtype;
 572     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 573     int              *vdwtype;
 574     real             *vdwparam;
 575     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 576     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 577     __m128           dummy_mask,cutoff_mask;
 578     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 579     __m128           one     = _mm_set1_ps(1.0);
 580     __m128           two     = _mm_set1_ps(2.0);
 581     x                = xx[0];
 582     f                = ff[0];
 583
 584     nri              = nlist->nri;
 585     iinr             = nlist->iinr;
 586     jindex           = nlist->jindex;
 587     jjnr             = nlist->jjnr;
 588     shiftidx         = nlist->shift;
 589     gid              = nlist->gid;
 590     shiftvec         = fr->shift_vec[0];
 591     fshift           = fr->fshift[0];
 592     facel            = _mm_set1_ps(fr->epsfac);
 593     charge           = mdatoms->chargeA;
 594     krf              = _mm_set1_ps(fr->ic->k_rf);
 595     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 596     crf              = _mm_set1_ps(fr->ic->c_rf);
 597     nvdwtype         = fr->ntype;
 598     vdwparam         = fr->nbfp;
 599     vdwtype          = mdatoms->typeA;
 600
 601     /* Setup water-specific parameters */
 602     inr              = nlist->iinr[0];
 603     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 604     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 605     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 606     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 607
 608     /* Avoid stupid compiler warnings */
 609     jnrA = jnrB = jnrC = jnrD = 0;
 610     j_coord_offsetA = 0;
 611     j_coord_offsetB = 0;
 612     j_coord_offsetC = 0;
 613     j_coord_offsetD = 0;
 614
 615     outeriter        = 0;
 616     inneriter        = 0;
 617
 618     /* Start outer loop over neighborlists */
 619     for(iidx=0; iidx<nri; iidx++)
 620     {
 621         /* Load shift vector for this list */
 622         i_shift_offset   = DIM*shiftidx[iidx];
 623         shX              = shiftvec[i_shift_offset+XX];
 624         shY              = shiftvec[i_shift_offset+YY];
 625         shZ              = shiftvec[i_shift_offset+ZZ];
 626
 627         /* Load limits for loop over neighbors */
 628         j_index_start    = jindex[iidx];
 629         j_index_end      = jindex[iidx+1];
 630
 631         /* Get outer coordinate index */
 632         inr              = iinr[iidx];
 633         i_coord_offset   = DIM*inr;
 634
 635         /* Load i particle coords and add shift vector */
 636         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 637         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 638         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 639         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 640         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 641         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 642         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 643         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 644         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 645
 646         fix0             = _mm_setzero_ps();
 647         fiy0             = _mm_setzero_ps();
 648         fiz0             = _mm_setzero_ps();
 649         fix1             = _mm_setzero_ps();
 650         fiy1             = _mm_setzero_ps();
 651         fiz1             = _mm_setzero_ps();
 652         fix2             = _mm_setzero_ps();
 653         fiy2             = _mm_setzero_ps();
 654         fiz2             = _mm_setzero_ps();
 655
 656         /* Start inner kernel loop */
 657         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 658         {
 659
 660             /* Get j neighbor index, and coordinate index */
 661             jnrA             = jjnr[jidx];
 662             jnrB             = jjnr[jidx+1];
 663             jnrC             = jjnr[jidx+2];
 664             jnrD             = jjnr[jidx+3];
 665
 666             j_coord_offsetA  = DIM*jnrA;
 667             j_coord_offsetB  = DIM*jnrB;
 668             j_coord_offsetC  = DIM*jnrC;
 669             j_coord_offsetD  = DIM*jnrD;
 670
 671             /* load j atom coordinates */
 672             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 673                                               x+j_coord_offsetC,x+j_coord_offsetD,
 674                                               &jx0,&jy0,&jz0);
 675
 676             /* Calculate displacement vector */
 677             dx00             = _mm_sub_ps(ix0,jx0);
 678             dy00             = _mm_sub_ps(iy0,jy0);
 679             dz00             = _mm_sub_ps(iz0,jz0);
 680             dx10             = _mm_sub_ps(ix1,jx0);
 681             dy10             = _mm_sub_ps(iy1,jy0);
 682             dz10             = _mm_sub_ps(iz1,jz0);
 683             dx20             = _mm_sub_ps(ix2,jx0);
 684             dy20             = _mm_sub_ps(iy2,jy0);
 685             dz20             = _mm_sub_ps(iz2,jz0);
 686
 687             /* Calculate squared distance and things based on it */
 688             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 689             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 690             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 691
 692             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 693             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 694             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 695
 696             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 697             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 698             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 699
 700             /* Load parameters for j particles */
 701             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 702                                                               charge+jnrC+0,charge+jnrD+0);
 703             vdwjidx0A        = 2*vdwtype[jnrA+0];
 704             vdwjidx0B        = 2*vdwtype[jnrB+0];
 705             vdwjidx0C        = 2*vdwtype[jnrC+0];
 706             vdwjidx0D        = 2*vdwtype[jnrD+0];
 707
 708             /**************************
 709              * CALCULATE INTERACTIONS *
 710              **************************/
 711
 712             /* Compute parameters for interactions between i and j atoms */
 713             qq00             = _mm_mul_ps(iq0,jq0);
 714             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 715                                          vdwparam+vdwioffset0+vdwjidx0B,
 716                                          vdwparam+vdwioffset0+vdwjidx0C,
 717                                          vdwparam+vdwioffset0+vdwjidx0D,
 718                                          &c6_00,&c12_00);
 719
 720             /* REACTION-FIELD ELECTROSTATICS */
 721             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 722
 723             /* LENNARD-JONES DISPERSION/REPULSION */
 724
 725             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 726             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 727
 728             fscal            = _mm_add_ps(felec,fvdw);
 729
 730             /* Calculate temporary vectorial force */
 731             tx               = _mm_mul_ps(fscal,dx00);
 732             ty               = _mm_mul_ps(fscal,dy00);
 733             tz               = _mm_mul_ps(fscal,dz00);
 734
 735             /* Update vectorial force */
 736             fix0             = _mm_add_ps(fix0,tx);
 737             fiy0             = _mm_add_ps(fiy0,ty);
 738             fiz0             = _mm_add_ps(fiz0,tz);
 739
 740             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 741                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 742                                                    tx,ty,tz);
 743
 744             /**************************
 745              * CALCULATE INTERACTIONS *
 746              **************************/
 747
 748             /* Compute parameters for interactions between i and j atoms */
 749             qq10             = _mm_mul_ps(iq1,jq0);
 750
 751             /* REACTION-FIELD ELECTROSTATICS */
 752             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 753
 754             fscal            = felec;
 755
 756             /* Calculate temporary vectorial force */
 757             tx               = _mm_mul_ps(fscal,dx10);
 758             ty               = _mm_mul_ps(fscal,dy10);
 759             tz               = _mm_mul_ps(fscal,dz10);
 760
 761             /* Update vectorial force */
 762             fix1             = _mm_add_ps(fix1,tx);
 763             fiy1             = _mm_add_ps(fiy1,ty);
 764             fiz1             = _mm_add_ps(fiz1,tz);
 765
 766             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 767                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 768                                                    tx,ty,tz);
 769
 770             /**************************
 771              * CALCULATE INTERACTIONS *
 772              **************************/
 773
 774             /* Compute parameters for interactions between i and j atoms */
 775             qq20             = _mm_mul_ps(iq2,jq0);
 776
 777             /* REACTION-FIELD ELECTROSTATICS */
 778             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 779
 780             fscal            = felec;
 781
 782             /* Calculate temporary vectorial force */
 783             tx               = _mm_mul_ps(fscal,dx20);
 784             ty               = _mm_mul_ps(fscal,dy20);
 785             tz               = _mm_mul_ps(fscal,dz20);
 786
 787             /* Update vectorial force */
 788             fix2             = _mm_add_ps(fix2,tx);
 789             fiy2             = _mm_add_ps(fiy2,ty);
 790             fiz2             = _mm_add_ps(fiz2,tz);
 791
 792             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 793                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 794                                                    tx,ty,tz);
 795
 796             /* Inner loop uses 88 flops */
 797         }
 798
 799         if(jidx<j_index_end)
 800         {
 801
 802             /* Get j neighbor index, and coordinate index */
 803             jnrA             = jjnr[jidx];
 804             jnrB             = jjnr[jidx+1];
 805             jnrC             = jjnr[jidx+2];
 806             jnrD             = jjnr[jidx+3];
 807
 808             /* Sign of each element will be negative for non-real atoms.
 809              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 810              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 811              */
 812             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 813             jnrA       = (jnrA>=0) ? jnrA : 0;
 814             jnrB       = (jnrB>=0) ? jnrB : 0;
 815             jnrC       = (jnrC>=0) ? jnrC : 0;
 816             jnrD       = (jnrD>=0) ? jnrD : 0;
 817
 818             j_coord_offsetA  = DIM*jnrA;
 819             j_coord_offsetB  = DIM*jnrB;
 820             j_coord_offsetC  = DIM*jnrC;
 821             j_coord_offsetD  = DIM*jnrD;
 822
 823             /* load j atom coordinates */
 824             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 825                                               x+j_coord_offsetC,x+j_coord_offsetD,
 826                                               &jx0,&jy0,&jz0);
 827
 828             /* Calculate displacement vector */
 829             dx00             = _mm_sub_ps(ix0,jx0);
 830             dy00             = _mm_sub_ps(iy0,jy0);
 831             dz00             = _mm_sub_ps(iz0,jz0);
 832             dx10             = _mm_sub_ps(ix1,jx0);
 833             dy10             = _mm_sub_ps(iy1,jy0);
 834             dz10             = _mm_sub_ps(iz1,jz0);
 835             dx20             = _mm_sub_ps(ix2,jx0);
 836             dy20             = _mm_sub_ps(iy2,jy0);
 837             dz20             = _mm_sub_ps(iz2,jz0);
 838
 839             /* Calculate squared distance and things based on it */
 840             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 841             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 842             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 843
 844             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 845             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 846             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 847
 848             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 849             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 850             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 851
 852             /* Load parameters for j particles */
 853             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 854                                                               charge+jnrC+0,charge+jnrD+0);
 855             vdwjidx0A        = 2*vdwtype[jnrA+0];
 856             vdwjidx0B        = 2*vdwtype[jnrB+0];
 857             vdwjidx0C        = 2*vdwtype[jnrC+0];
 858             vdwjidx0D        = 2*vdwtype[jnrD+0];
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* Compute parameters for interactions between i and j atoms */
 865             qq00             = _mm_mul_ps(iq0,jq0);
 866             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 867                                          vdwparam+vdwioffset0+vdwjidx0B,
 868                                          vdwparam+vdwioffset0+vdwjidx0C,
 869                                          vdwparam+vdwioffset0+vdwjidx0D,
 870                                          &c6_00,&c12_00);
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 874
 875             /* LENNARD-JONES DISPERSION/REPULSION */
 876
 877             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 878             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 879
 880             fscal            = _mm_add_ps(felec,fvdw);
 881
 882             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 883
 884             /* Calculate temporary vectorial force */
 885             tx               = _mm_mul_ps(fscal,dx00);
 886             ty               = _mm_mul_ps(fscal,dy00);
 887             tz               = _mm_mul_ps(fscal,dz00);
 888
 889             /* Update vectorial force */
 890             fix0             = _mm_add_ps(fix0,tx);
 891             fiy0             = _mm_add_ps(fiy0,ty);
 892             fiz0             = _mm_add_ps(fiz0,tz);
 893
 894             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 895                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 896                                                    tx,ty,tz);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             /* Compute parameters for interactions between i and j atoms */
 903             qq10             = _mm_mul_ps(iq1,jq0);
 904
 905             /* REACTION-FIELD ELECTROSTATICS */
 906             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 907
 908             fscal            = felec;
 909
 910             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = _mm_mul_ps(fscal,dx10);
 914             ty               = _mm_mul_ps(fscal,dy10);
 915             tz               = _mm_mul_ps(fscal,dz10);
 916
 917             /* Update vectorial force */
 918             fix1             = _mm_add_ps(fix1,tx);
 919             fiy1             = _mm_add_ps(fiy1,ty);
 920             fiz1             = _mm_add_ps(fiz1,tz);
 921
 922             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 923                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 924                                                    tx,ty,tz);
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             /* Compute parameters for interactions between i and j atoms */
 931             qq20             = _mm_mul_ps(iq2,jq0);
 932
 933             /* REACTION-FIELD ELECTROSTATICS */
 934             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 935
 936             fscal            = felec;
 937
 938             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 939
 940             /* Calculate temporary vectorial force */
 941             tx               = _mm_mul_ps(fscal,dx20);
 942             ty               = _mm_mul_ps(fscal,dy20);
 943             tz               = _mm_mul_ps(fscal,dz20);
 944
 945             /* Update vectorial force */
 946             fix2             = _mm_add_ps(fix2,tx);
 947             fiy2             = _mm_add_ps(fiy2,ty);
 948             fiz2             = _mm_add_ps(fiz2,tz);
 949
 950             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 951                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 952                                                    tx,ty,tz);
 953
 954             /* Inner loop uses 88 flops */
 955         }
 956
 957         /* End of innermost loop */
 958
 959         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 960                                               f+i_coord_offset,fshift+i_shift_offset);
 961
 962         /* Increment number of inner iterations */
 963         inneriter                  += j_index_end - j_index_start;
 964
 965         /* Outer loop uses 27 flops */
 966     }
 967
 968     /* Increment number of outer iterations */
 969     outeriter        += nri;
 970
 971     /* Update outer/inner flops */
 972
 973     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*27 + inneriter*88);
 974 }