src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_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_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_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_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     krf              = _mm_set1_ps(fr->ic->k_rf);
 106     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 107     crf              = _mm_set1_ps(fr->ic->c_rf);
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 115     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 116     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = jnrC = jnrD = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123     j_coord_offsetC = 0;
 124     j_coord_offsetD = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     for(iidx=0;iidx<4*DIM;iidx++)
 130     {
 131         scratch[iidx] = 0.0;
 132     }
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 150                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 151
 152         fix0             = _mm_setzero_ps();
 153         fiy0             = _mm_setzero_ps();
 154         fiz0             = _mm_setzero_ps();
 155         fix1             = _mm_setzero_ps();
 156         fiy1             = _mm_setzero_ps();
 157         fiz1             = _mm_setzero_ps();
 158         fix2             = _mm_setzero_ps();
 159         fiy2             = _mm_setzero_ps();
 160         fiz2             = _mm_setzero_ps();
 161
 162         /* Reset potential sums */
 163         velecsum         = _mm_setzero_ps();
 164         vvdwsum          = _mm_setzero_ps();
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 168         {
 169
 170             /* Get j neighbor index, and coordinate index */
 171             jnrA             = jjnr[jidx];
 172             jnrB             = jjnr[jidx+1];
 173             jnrC             = jjnr[jidx+2];
 174             jnrD             = jjnr[jidx+3];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               x+j_coord_offsetC,x+j_coord_offsetD,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm_sub_ps(ix0,jx0);
 187             dy00             = _mm_sub_ps(iy0,jy0);
 188             dz00             = _mm_sub_ps(iz0,jz0);
 189             dx10             = _mm_sub_ps(ix1,jx0);
 190             dy10             = _mm_sub_ps(iy1,jy0);
 191             dz10             = _mm_sub_ps(iz1,jz0);
 192             dx20             = _mm_sub_ps(ix2,jx0);
 193             dy20             = _mm_sub_ps(iy2,jy0);
 194             dz20             = _mm_sub_ps(iz2,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 198             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 199             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 200
 201             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 202             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 203             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 204
 205             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 206             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 207             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                               charge+jnrC+0,charge+jnrD+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214             vdwjidx0C        = 2*vdwtype[jnrC+0];
 215             vdwjidx0D        = 2*vdwtype[jnrD+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq00             = _mm_mul_ps(iq0,jq0);
 223             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 224                                          vdwparam+vdwioffset0+vdwjidx0B,
 225                                          vdwparam+vdwioffset0+vdwjidx0C,
 226                                          vdwparam+vdwioffset0+vdwjidx0D,
 227                                          &c6_00,&c12_00);
 228
 229             /* REACTION-FIELD ELECTROSTATICS */
 230             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 231             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 232
 233             /* LENNARD-JONES DISPERSION/REPULSION */
 234
 235             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 236             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 237             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 238             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 239             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 240
 241             /* Update potential sum for this i atom from the interaction with this j atom. */
 242             velecsum         = _mm_add_ps(velecsum,velec);
 243             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 244
 245             fscal            = _mm_add_ps(felec,fvdw);
 246
 247             /* Calculate temporary vectorial force */
 248             tx               = _mm_mul_ps(fscal,dx00);
 249             ty               = _mm_mul_ps(fscal,dy00);
 250             tz               = _mm_mul_ps(fscal,dz00);
 251
 252             /* Update vectorial force */
 253             fix0             = _mm_add_ps(fix0,tx);
 254             fiy0             = _mm_add_ps(fiy0,ty);
 255             fiz0             = _mm_add_ps(fiz0,tz);
 256
 257             fjptrA             = f+j_coord_offsetA;
 258             fjptrB             = f+j_coord_offsetB;
 259             fjptrC             = f+j_coord_offsetC;
 260             fjptrD             = f+j_coord_offsetD;
 261             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             /* Compute parameters for interactions between i and j atoms */
 268             qq10             = _mm_mul_ps(iq1,jq0);
 269
 270             /* REACTION-FIELD ELECTROSTATICS */
 271             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 272             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 273
 274             /* Update potential sum for this i atom from the interaction with this j atom. */
 275             velecsum         = _mm_add_ps(velecsum,velec);
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = _mm_mul_ps(fscal,dx10);
 281             ty               = _mm_mul_ps(fscal,dy10);
 282             tz               = _mm_mul_ps(fscal,dz10);
 283
 284             /* Update vectorial force */
 285             fix1             = _mm_add_ps(fix1,tx);
 286             fiy1             = _mm_add_ps(fiy1,ty);
 287             fiz1             = _mm_add_ps(fiz1,tz);
 288
 289             fjptrA             = f+j_coord_offsetA;
 290             fjptrB             = f+j_coord_offsetB;
 291             fjptrC             = f+j_coord_offsetC;
 292             fjptrD             = f+j_coord_offsetD;
 293             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             /* Compute parameters for interactions between i and j atoms */
 300             qq20             = _mm_mul_ps(iq2,jq0);
 301
 302             /* REACTION-FIELD ELECTROSTATICS */
 303             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 304             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _mm_add_ps(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm_mul_ps(fscal,dx20);
 313             ty               = _mm_mul_ps(fscal,dy20);
 314             tz               = _mm_mul_ps(fscal,dz20);
 315
 316             /* Update vectorial force */
 317             fix2             = _mm_add_ps(fix2,tx);
 318             fiy2             = _mm_add_ps(fiy2,ty);
 319             fiz2             = _mm_add_ps(fiz2,tz);
 320
 321             fjptrA             = f+j_coord_offsetA;
 322             fjptrB             = f+j_coord_offsetB;
 323             fjptrC             = f+j_coord_offsetC;
 324             fjptrD             = f+j_coord_offsetD;
 325             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 326
 327             /* Inner loop uses 108 flops */
 328         }
 329
 330         if(jidx<j_index_end)
 331         {
 332
 333             /* Get j neighbor index, and coordinate index */
 334             jnrlistA         = jjnr[jidx];
 335             jnrlistB         = jjnr[jidx+1];
 336             jnrlistC         = jjnr[jidx+2];
 337             jnrlistD         = jjnr[jidx+3];
 338             /* Sign of each element will be negative for non-real atoms.
 339              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 340              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 341              */
 342             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 343             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 344             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 345             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 346             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 347             j_coord_offsetA  = DIM*jnrA;
 348             j_coord_offsetB  = DIM*jnrB;
 349             j_coord_offsetC  = DIM*jnrC;
 350             j_coord_offsetD  = DIM*jnrD;
 351
 352             /* load j atom coordinates */
 353             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 354                                               x+j_coord_offsetC,x+j_coord_offsetD,
 355                                               &jx0,&jy0,&jz0);
 356
 357             /* Calculate displacement vector */
 358             dx00             = _mm_sub_ps(ix0,jx0);
 359             dy00             = _mm_sub_ps(iy0,jy0);
 360             dz00             = _mm_sub_ps(iz0,jz0);
 361             dx10             = _mm_sub_ps(ix1,jx0);
 362             dy10             = _mm_sub_ps(iy1,jy0);
 363             dz10             = _mm_sub_ps(iz1,jz0);
 364             dx20             = _mm_sub_ps(ix2,jx0);
 365             dy20             = _mm_sub_ps(iy2,jy0);
 366             dz20             = _mm_sub_ps(iz2,jz0);
 367
 368             /* Calculate squared distance and things based on it */
 369             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 370             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 371             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 372
 373             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 374             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 375             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 376
 377             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 378             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 379             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 380
 381             /* Load parameters for j particles */
 382             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 383                                                               charge+jnrC+0,charge+jnrD+0);
 384             vdwjidx0A        = 2*vdwtype[jnrA+0];
 385             vdwjidx0B        = 2*vdwtype[jnrB+0];
 386             vdwjidx0C        = 2*vdwtype[jnrC+0];
 387             vdwjidx0D        = 2*vdwtype[jnrD+0];
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* Compute parameters for interactions between i and j atoms */
 394             qq00             = _mm_mul_ps(iq0,jq0);
 395             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 396                                          vdwparam+vdwioffset0+vdwjidx0B,
 397                                          vdwparam+vdwioffset0+vdwjidx0C,
 398                                          vdwparam+vdwioffset0+vdwjidx0D,
 399                                          &c6_00,&c12_00);
 400
 401             /* REACTION-FIELD ELECTROSTATICS */
 402             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 403             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 404
 405             /* LENNARD-JONES DISPERSION/REPULSION */
 406
 407             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 408             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 409             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 410             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 411             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velec            = _mm_andnot_ps(dummy_mask,velec);
 415             velecsum         = _mm_add_ps(velecsum,velec);
 416             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 417             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 418
 419             fscal            = _mm_add_ps(felec,fvdw);
 420
 421             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = _mm_mul_ps(fscal,dx00);
 425             ty               = _mm_mul_ps(fscal,dy00);
 426             tz               = _mm_mul_ps(fscal,dz00);
 427
 428             /* Update vectorial force */
 429             fix0             = _mm_add_ps(fix0,tx);
 430             fiy0             = _mm_add_ps(fiy0,ty);
 431             fiz0             = _mm_add_ps(fiz0,tz);
 432
 433             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 434             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 435             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 436             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 437             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             qq10             = _mm_mul_ps(iq1,jq0);
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 448             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velec            = _mm_andnot_ps(dummy_mask,velec);
 452             velecsum         = _mm_add_ps(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = _mm_mul_ps(fscal,dx10);
 460             ty               = _mm_mul_ps(fscal,dy10);
 461             tz               = _mm_mul_ps(fscal,dz10);
 462
 463             /* Update vectorial force */
 464             fix1             = _mm_add_ps(fix1,tx);
 465             fiy1             = _mm_add_ps(fiy1,ty);
 466             fiz1             = _mm_add_ps(fiz1,tz);
 467
 468             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 469             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 470             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 471             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 472             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* Compute parameters for interactions between i and j atoms */
 479             qq20             = _mm_mul_ps(iq2,jq0);
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 483             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velec            = _mm_andnot_ps(dummy_mask,velec);
 487             velecsum         = _mm_add_ps(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm_mul_ps(fscal,dx20);
 495             ty               = _mm_mul_ps(fscal,dy20);
 496             tz               = _mm_mul_ps(fscal,dz20);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm_add_ps(fix2,tx);
 500             fiy2             = _mm_add_ps(fiy2,ty);
 501             fiz2             = _mm_add_ps(fiz2,tz);
 502
 503             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 504             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 505             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 506             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 507             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 508
 509             /* Inner loop uses 108 flops */
 510         }
 511
 512         /* End of innermost loop */
 513
 514         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 515                                               f+i_coord_offset,fshift+i_shift_offset);
 516
 517         ggid                        = gid[iidx];
 518         /* Update potential energies */
 519         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 520         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 521
 522         /* Increment number of inner iterations */
 523         inneriter                  += j_index_end - j_index_start;
 524
 525         /* Outer loop uses 20 flops */
 526     }
 527
 528     /* Increment number of outer iterations */
 529     outeriter        += nri;
 530
 531     /* Update outer/inner flops */
 532
 533     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*108);
 534 }
 535 /*
 536  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single
 537  * Electrostatics interaction: ReactionField
 538  * VdW interaction:            LennardJones
 539  * Geometry:                   Water3-Particle
 540  * Calculate force/pot:        Force
 541  */
 542 void
 543 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_single
 544                     (t_nblist * gmx_restrict                nlist,
 545                      rvec * gmx_restrict                    xx,
 546                      rvec * gmx_restrict                    ff,
 547                      t_forcerec * gmx_restrict              fr,
 548                      t_mdatoms * gmx_restrict               mdatoms,
 549                      nb_kernel_data_t * gmx_restrict        kernel_data,
 550                      t_nrnb * gmx_restrict                  nrnb)
 551 {
 552     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 553      * just 0 for non-waters.
 554      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 555      * jnr indices corresponding to data put in the four positions in the SIMD register.
 556      */
 557     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 558     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 559     int              jnrA,jnrB,jnrC,jnrD;
 560     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 561     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 562     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 563     real             rcutoff_scalar;
 564     real             *shiftvec,*fshift,*x,*f;
 565     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 566     real             scratch[4*DIM];
 567     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 568     int              vdwioffset0;
 569     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 570     int              vdwioffset1;
 571     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 572     int              vdwioffset2;
 573     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 574     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 575     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 576     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 577     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 578     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 579     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 580     real             *charge;
 581     int              nvdwtype;
 582     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 583     int              *vdwtype;
 584     real             *vdwparam;
 585     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 586     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 587     __m128           dummy_mask,cutoff_mask;
 588     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 589     __m128           one     = _mm_set1_ps(1.0);
 590     __m128           two     = _mm_set1_ps(2.0);
 591     x                = xx[0];
 592     f                = ff[0];
 593
 594     nri              = nlist->nri;
 595     iinr             = nlist->iinr;
 596     jindex           = nlist->jindex;
 597     jjnr             = nlist->jjnr;
 598     shiftidx         = nlist->shift;
 599     gid              = nlist->gid;
 600     shiftvec         = fr->shift_vec[0];
 601     fshift           = fr->fshift[0];
 602     facel            = _mm_set1_ps(fr->epsfac);
 603     charge           = mdatoms->chargeA;
 604     krf              = _mm_set1_ps(fr->ic->k_rf);
 605     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 606     crf              = _mm_set1_ps(fr->ic->c_rf);
 607     nvdwtype         = fr->ntype;
 608     vdwparam         = fr->nbfp;
 609     vdwtype          = mdatoms->typeA;
 610
 611     /* Setup water-specific parameters */
 612     inr              = nlist->iinr[0];
 613     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 614     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 615     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 616     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 617
 618     /* Avoid stupid compiler warnings */
 619     jnrA = jnrB = jnrC = jnrD = 0;
 620     j_coord_offsetA = 0;
 621     j_coord_offsetB = 0;
 622     j_coord_offsetC = 0;
 623     j_coord_offsetD = 0;
 624
 625     outeriter        = 0;
 626     inneriter        = 0;
 627
 628     for(iidx=0;iidx<4*DIM;iidx++)
 629     {
 630         scratch[iidx] = 0.0;
 631     }
 632
 633     /* Start outer loop over neighborlists */
 634     for(iidx=0; iidx<nri; iidx++)
 635     {
 636         /* Load shift vector for this list */
 637         i_shift_offset   = DIM*shiftidx[iidx];
 638
 639         /* Load limits for loop over neighbors */
 640         j_index_start    = jindex[iidx];
 641         j_index_end      = jindex[iidx+1];
 642
 643         /* Get outer coordinate index */
 644         inr              = iinr[iidx];
 645         i_coord_offset   = DIM*inr;
 646
 647         /* Load i particle coords and add shift vector */
 648         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 649                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 650
 651         fix0             = _mm_setzero_ps();
 652         fiy0             = _mm_setzero_ps();
 653         fiz0             = _mm_setzero_ps();
 654         fix1             = _mm_setzero_ps();
 655         fiy1             = _mm_setzero_ps();
 656         fiz1             = _mm_setzero_ps();
 657         fix2             = _mm_setzero_ps();
 658         fiy2             = _mm_setzero_ps();
 659         fiz2             = _mm_setzero_ps();
 660
 661         /* Start inner kernel loop */
 662         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 663         {
 664
 665             /* Get j neighbor index, and coordinate index */
 666             jnrA             = jjnr[jidx];
 667             jnrB             = jjnr[jidx+1];
 668             jnrC             = jjnr[jidx+2];
 669             jnrD             = jjnr[jidx+3];
 670             j_coord_offsetA  = DIM*jnrA;
 671             j_coord_offsetB  = DIM*jnrB;
 672             j_coord_offsetC  = DIM*jnrC;
 673             j_coord_offsetD  = DIM*jnrD;
 674
 675             /* load j atom coordinates */
 676             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 677                                               x+j_coord_offsetC,x+j_coord_offsetD,
 678                                               &jx0,&jy0,&jz0);
 679
 680             /* Calculate displacement vector */
 681             dx00             = _mm_sub_ps(ix0,jx0);
 682             dy00             = _mm_sub_ps(iy0,jy0);
 683             dz00             = _mm_sub_ps(iz0,jz0);
 684             dx10             = _mm_sub_ps(ix1,jx0);
 685             dy10             = _mm_sub_ps(iy1,jy0);
 686             dz10             = _mm_sub_ps(iz1,jz0);
 687             dx20             = _mm_sub_ps(ix2,jx0);
 688             dy20             = _mm_sub_ps(iy2,jy0);
 689             dz20             = _mm_sub_ps(iz2,jz0);
 690
 691             /* Calculate squared distance and things based on it */
 692             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 693             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 694             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 695
 696             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 697             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 698             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 699
 700             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 701             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 702             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 703
 704             /* Load parameters for j particles */
 705             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 706                                                               charge+jnrC+0,charge+jnrD+0);
 707             vdwjidx0A        = 2*vdwtype[jnrA+0];
 708             vdwjidx0B        = 2*vdwtype[jnrB+0];
 709             vdwjidx0C        = 2*vdwtype[jnrC+0];
 710             vdwjidx0D        = 2*vdwtype[jnrD+0];
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq00             = _mm_mul_ps(iq0,jq0);
 718             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 719                                          vdwparam+vdwioffset0+vdwjidx0B,
 720                                          vdwparam+vdwioffset0+vdwjidx0C,
 721                                          vdwparam+vdwioffset0+vdwjidx0D,
 722                                          &c6_00,&c12_00);
 723
 724             /* REACTION-FIELD ELECTROSTATICS */
 725             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 726
 727             /* LENNARD-JONES DISPERSION/REPULSION */
 728
 729             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 730             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 731
 732             fscal            = _mm_add_ps(felec,fvdw);
 733
 734             /* Calculate temporary vectorial force */
 735             tx               = _mm_mul_ps(fscal,dx00);
 736             ty               = _mm_mul_ps(fscal,dy00);
 737             tz               = _mm_mul_ps(fscal,dz00);
 738
 739             /* Update vectorial force */
 740             fix0             = _mm_add_ps(fix0,tx);
 741             fiy0             = _mm_add_ps(fiy0,ty);
 742             fiz0             = _mm_add_ps(fiz0,tz);
 743
 744             fjptrA             = f+j_coord_offsetA;
 745             fjptrB             = f+j_coord_offsetB;
 746             fjptrC             = f+j_coord_offsetC;
 747             fjptrD             = f+j_coord_offsetD;
 748             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             /* Compute parameters for interactions between i and j atoms */
 755             qq10             = _mm_mul_ps(iq1,jq0);
 756
 757             /* REACTION-FIELD ELECTROSTATICS */
 758             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 759
 760             fscal            = felec;
 761
 762             /* Calculate temporary vectorial force */
 763             tx               = _mm_mul_ps(fscal,dx10);
 764             ty               = _mm_mul_ps(fscal,dy10);
 765             tz               = _mm_mul_ps(fscal,dz10);
 766
 767             /* Update vectorial force */
 768             fix1             = _mm_add_ps(fix1,tx);
 769             fiy1             = _mm_add_ps(fiy1,ty);
 770             fiz1             = _mm_add_ps(fiz1,tz);
 771
 772             fjptrA             = f+j_coord_offsetA;
 773             fjptrB             = f+j_coord_offsetB;
 774             fjptrC             = f+j_coord_offsetC;
 775             fjptrD             = f+j_coord_offsetD;
 776             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* Compute parameters for interactions between i and j atoms */
 783             qq20             = _mm_mul_ps(iq2,jq0);
 784
 785             /* REACTION-FIELD ELECTROSTATICS */
 786             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 787
 788             fscal            = felec;
 789
 790             /* Calculate temporary vectorial force */
 791             tx               = _mm_mul_ps(fscal,dx20);
 792             ty               = _mm_mul_ps(fscal,dy20);
 793             tz               = _mm_mul_ps(fscal,dz20);
 794
 795             /* Update vectorial force */
 796             fix2             = _mm_add_ps(fix2,tx);
 797             fiy2             = _mm_add_ps(fiy2,ty);
 798             fiz2             = _mm_add_ps(fiz2,tz);
 799
 800             fjptrA             = f+j_coord_offsetA;
 801             fjptrB             = f+j_coord_offsetB;
 802             fjptrC             = f+j_coord_offsetC;
 803             fjptrD             = f+j_coord_offsetD;
 804             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 805
 806             /* Inner loop uses 88 flops */
 807         }
 808
 809         if(jidx<j_index_end)
 810         {
 811
 812             /* Get j neighbor index, and coordinate index */
 813             jnrlistA         = jjnr[jidx];
 814             jnrlistB         = jjnr[jidx+1];
 815             jnrlistC         = jjnr[jidx+2];
 816             jnrlistD         = jjnr[jidx+3];
 817             /* Sign of each element will be negative for non-real atoms.
 818              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 819              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 820              */
 821             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 822             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 823             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 824             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 825             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 826             j_coord_offsetA  = DIM*jnrA;
 827             j_coord_offsetB  = DIM*jnrB;
 828             j_coord_offsetC  = DIM*jnrC;
 829             j_coord_offsetD  = DIM*jnrD;
 830
 831             /* load j atom coordinates */
 832             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 833                                               x+j_coord_offsetC,x+j_coord_offsetD,
 834                                               &jx0,&jy0,&jz0);
 835
 836             /* Calculate displacement vector */
 837             dx00             = _mm_sub_ps(ix0,jx0);
 838             dy00             = _mm_sub_ps(iy0,jy0);
 839             dz00             = _mm_sub_ps(iz0,jz0);
 840             dx10             = _mm_sub_ps(ix1,jx0);
 841             dy10             = _mm_sub_ps(iy1,jy0);
 842             dz10             = _mm_sub_ps(iz1,jz0);
 843             dx20             = _mm_sub_ps(ix2,jx0);
 844             dy20             = _mm_sub_ps(iy2,jy0);
 845             dz20             = _mm_sub_ps(iz2,jz0);
 846
 847             /* Calculate squared distance and things based on it */
 848             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 849             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 850             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 851
 852             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 853             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 854             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 855
 856             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 857             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 858             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 859
 860             /* Load parameters for j particles */
 861             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 862                                                               charge+jnrC+0,charge+jnrD+0);
 863             vdwjidx0A        = 2*vdwtype[jnrA+0];
 864             vdwjidx0B        = 2*vdwtype[jnrB+0];
 865             vdwjidx0C        = 2*vdwtype[jnrC+0];
 866             vdwjidx0D        = 2*vdwtype[jnrD+0];
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             /* Compute parameters for interactions between i and j atoms */
 873             qq00             = _mm_mul_ps(iq0,jq0);
 874             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 875                                          vdwparam+vdwioffset0+vdwjidx0B,
 876                                          vdwparam+vdwioffset0+vdwjidx0C,
 877                                          vdwparam+vdwioffset0+vdwjidx0D,
 878                                          &c6_00,&c12_00);
 879
 880             /* REACTION-FIELD ELECTROSTATICS */
 881             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 882
 883             /* LENNARD-JONES DISPERSION/REPULSION */
 884
 885             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 886             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 887
 888             fscal            = _mm_add_ps(felec,fvdw);
 889
 890             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 891
 892             /* Calculate temporary vectorial force */
 893             tx               = _mm_mul_ps(fscal,dx00);
 894             ty               = _mm_mul_ps(fscal,dy00);
 895             tz               = _mm_mul_ps(fscal,dz00);
 896
 897             /* Update vectorial force */
 898             fix0             = _mm_add_ps(fix0,tx);
 899             fiy0             = _mm_add_ps(fiy0,ty);
 900             fiz0             = _mm_add_ps(fiz0,tz);
 901
 902             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 903             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 904             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 905             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 906             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 907
 908             /**************************
 909              * CALCULATE INTERACTIONS *
 910              **************************/
 911
 912             /* Compute parameters for interactions between i and j atoms */
 913             qq10             = _mm_mul_ps(iq1,jq0);
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 917
 918             fscal            = felec;
 919
 920             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = _mm_mul_ps(fscal,dx10);
 924             ty               = _mm_mul_ps(fscal,dy10);
 925             tz               = _mm_mul_ps(fscal,dz10);
 926
 927             /* Update vectorial force */
 928             fix1             = _mm_add_ps(fix1,tx);
 929             fiy1             = _mm_add_ps(fiy1,ty);
 930             fiz1             = _mm_add_ps(fiz1,tz);
 931
 932             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 933             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 934             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 935             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 936             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 937
 938             /**************************
 939              * CALCULATE INTERACTIONS *
 940              **************************/
 941
 942             /* Compute parameters for interactions between i and j atoms */
 943             qq20             = _mm_mul_ps(iq2,jq0);
 944
 945             /* REACTION-FIELD ELECTROSTATICS */
 946             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 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 }