src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm_set1_pd(fr->ic->k_rf);
 119     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 120     crf              = _mm_set1_pd(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 133     rcutoff_scalar   = fr->rcoulomb;
 134     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 135     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 136
 137     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 138     rvdw             = _mm_set1_pd(fr->rvdw);
 139
 140     /* Avoid stupid compiler warnings */
 141     jnrA = jnrB = 0;
 142     j_coord_offsetA = 0;
 143     j_coord_offsetB = 0;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 164                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 165
 166         fix0             = _mm_setzero_pd();
 167         fiy0             = _mm_setzero_pd();
 168         fiz0             = _mm_setzero_pd();
 169         fix1             = _mm_setzero_pd();
 170         fiy1             = _mm_setzero_pd();
 171         fiz1             = _mm_setzero_pd();
 172         fix2             = _mm_setzero_pd();
 173         fiy2             = _mm_setzero_pd();
 174         fiz2             = _mm_setzero_pd();
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm_setzero_pd();
 178         vvdwsum          = _mm_setzero_pd();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189
 190             /* load j atom coordinates */
 191             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               &jx0,&jy0,&jz0);
 193
 194             /* Calculate displacement vector */
 195             dx00             = _mm_sub_pd(ix0,jx0);
 196             dy00             = _mm_sub_pd(iy0,jy0);
 197             dz00             = _mm_sub_pd(iz0,jz0);
 198             dx10             = _mm_sub_pd(ix1,jx0);
 199             dy10             = _mm_sub_pd(iy1,jy0);
 200             dz10             = _mm_sub_pd(iz1,jz0);
 201             dx20             = _mm_sub_pd(ix2,jx0);
 202             dy20             = _mm_sub_pd(iy2,jy0);
 203             dz20             = _mm_sub_pd(iz2,jz0);
 204
 205             /* Calculate squared distance and things based on it */
 206             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 207             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 208             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 209
 210             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 211             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 212             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 213
 214             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 215             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 216             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 217
 218             /* Load parameters for j particles */
 219             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222
 223             fjx0             = _mm_setzero_pd();
 224             fjy0             = _mm_setzero_pd();
 225             fjz0             = _mm_setzero_pd();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             if (gmx_mm_any_lt(rsq00,rcutoff2))
 232             {
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             qq00             = _mm_mul_pd(iq0,jq0);
 236             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 237                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 238
 239             /* REACTION-FIELD ELECTROSTATICS */
 240             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 241             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 242
 243             /* LENNARD-JONES DISPERSION/REPULSION */
 244
 245             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 246             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 247             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 248             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 249                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 250             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 251
 252             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 253
 254             /* Update potential sum for this i atom from the interaction with this j atom. */
 255             velec            = _mm_and_pd(velec,cutoff_mask);
 256             velecsum         = _mm_add_pd(velecsum,velec);
 257             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 258             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 259
 260             fscal            = _mm_add_pd(felec,fvdw);
 261
 262             fscal            = _mm_and_pd(fscal,cutoff_mask);
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = _mm_mul_pd(fscal,dx00);
 266             ty               = _mm_mul_pd(fscal,dy00);
 267             tz               = _mm_mul_pd(fscal,dz00);
 268
 269             /* Update vectorial force */
 270             fix0             = _mm_add_pd(fix0,tx);
 271             fiy0             = _mm_add_pd(fiy0,ty);
 272             fiz0             = _mm_add_pd(fiz0,tz);
 273
 274             fjx0             = _mm_add_pd(fjx0,tx);
 275             fjy0             = _mm_add_pd(fjy0,ty);
 276             fjz0             = _mm_add_pd(fjz0,tz);
 277
 278             }
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             if (gmx_mm_any_lt(rsq10,rcutoff2))
 285             {
 286
 287             /* Compute parameters for interactions between i and j atoms */
 288             qq10             = _mm_mul_pd(iq1,jq0);
 289
 290             /* REACTION-FIELD ELECTROSTATICS */
 291             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 292             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 293
 294             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velec            = _mm_and_pd(velec,cutoff_mask);
 298             velecsum         = _mm_add_pd(velecsum,velec);
 299
 300             fscal            = felec;
 301
 302             fscal            = _mm_and_pd(fscal,cutoff_mask);
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = _mm_mul_pd(fscal,dx10);
 306             ty               = _mm_mul_pd(fscal,dy10);
 307             tz               = _mm_mul_pd(fscal,dz10);
 308
 309             /* Update vectorial force */
 310             fix1             = _mm_add_pd(fix1,tx);
 311             fiy1             = _mm_add_pd(fiy1,ty);
 312             fiz1             = _mm_add_pd(fiz1,tz);
 313
 314             fjx0             = _mm_add_pd(fjx0,tx);
 315             fjy0             = _mm_add_pd(fjy0,ty);
 316             fjz0             = _mm_add_pd(fjz0,tz);
 317
 318             }
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             if (gmx_mm_any_lt(rsq20,rcutoff2))
 325             {
 326
 327             /* Compute parameters for interactions between i and j atoms */
 328             qq20             = _mm_mul_pd(iq2,jq0);
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 332             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 333
 334             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velec            = _mm_and_pd(velec,cutoff_mask);
 338             velecsum         = _mm_add_pd(velecsum,velec);
 339
 340             fscal            = felec;
 341
 342             fscal            = _mm_and_pd(fscal,cutoff_mask);
 343
 344             /* Calculate temporary vectorial force */
 345             tx               = _mm_mul_pd(fscal,dx20);
 346             ty               = _mm_mul_pd(fscal,dy20);
 347             tz               = _mm_mul_pd(fscal,dz20);
 348
 349             /* Update vectorial force */
 350             fix2             = _mm_add_pd(fix2,tx);
 351             fiy2             = _mm_add_pd(fiy2,ty);
 352             fiz2             = _mm_add_pd(fiz2,tz);
 353
 354             fjx0             = _mm_add_pd(fjx0,tx);
 355             fjy0             = _mm_add_pd(fjy0,ty);
 356             fjz0             = _mm_add_pd(fjz0,tz);
 357
 358             }
 359
 360             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 361
 362             /* Inner loop uses 129 flops */
 363         }
 364
 365         if(jidx<j_index_end)
 366         {
 367
 368             jnrA             = jjnr[jidx];
 369             j_coord_offsetA  = DIM*jnrA;
 370
 371             /* load j atom coordinates */
 372             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 373                                               &jx0,&jy0,&jz0);
 374
 375             /* Calculate displacement vector */
 376             dx00             = _mm_sub_pd(ix0,jx0);
 377             dy00             = _mm_sub_pd(iy0,jy0);
 378             dz00             = _mm_sub_pd(iz0,jz0);
 379             dx10             = _mm_sub_pd(ix1,jx0);
 380             dy10             = _mm_sub_pd(iy1,jy0);
 381             dz10             = _mm_sub_pd(iz1,jz0);
 382             dx20             = _mm_sub_pd(ix2,jx0);
 383             dy20             = _mm_sub_pd(iy2,jy0);
 384             dz20             = _mm_sub_pd(iz2,jz0);
 385
 386             /* Calculate squared distance and things based on it */
 387             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 388             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 389             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 390
 391             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 392             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 393             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 394
 395             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 396             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 397             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 398
 399             /* Load parameters for j particles */
 400             jq0              = _mm_load_sd(charge+jnrA+0);
 401             vdwjidx0A        = 2*vdwtype[jnrA+0];
 402
 403             fjx0             = _mm_setzero_pd();
 404             fjy0             = _mm_setzero_pd();
 405             fjz0             = _mm_setzero_pd();
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (gmx_mm_any_lt(rsq00,rcutoff2))
 412             {
 413
 414             /* Compute parameters for interactions between i and j atoms */
 415             qq00             = _mm_mul_pd(iq0,jq0);
 416             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 420             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 421
 422             /* LENNARD-JONES DISPERSION/REPULSION */
 423
 424             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 425             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 426             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 427             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 428                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 429             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 430
 431             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 432
 433             /* Update potential sum for this i atom from the interaction with this j atom. */
 434             velec            = _mm_and_pd(velec,cutoff_mask);
 435             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 436             velecsum         = _mm_add_pd(velecsum,velec);
 437             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 438             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 439             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 440
 441             fscal            = _mm_add_pd(felec,fvdw);
 442
 443             fscal            = _mm_and_pd(fscal,cutoff_mask);
 444
 445             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = _mm_mul_pd(fscal,dx00);
 449             ty               = _mm_mul_pd(fscal,dy00);
 450             tz               = _mm_mul_pd(fscal,dz00);
 451
 452             /* Update vectorial force */
 453             fix0             = _mm_add_pd(fix0,tx);
 454             fiy0             = _mm_add_pd(fiy0,ty);
 455             fiz0             = _mm_add_pd(fiz0,tz);
 456
 457             fjx0             = _mm_add_pd(fjx0,tx);
 458             fjy0             = _mm_add_pd(fjy0,ty);
 459             fjz0             = _mm_add_pd(fjz0,tz);
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (gmx_mm_any_lt(rsq10,rcutoff2))
 468             {
 469
 470             /* Compute parameters for interactions between i and j atoms */
 471             qq10             = _mm_mul_pd(iq1,jq0);
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 475             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 476
 477             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velec            = _mm_and_pd(velec,cutoff_mask);
 481             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 482             velecsum         = _mm_add_pd(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             fscal            = _mm_and_pd(fscal,cutoff_mask);
 487
 488             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = _mm_mul_pd(fscal,dx10);
 492             ty               = _mm_mul_pd(fscal,dy10);
 493             tz               = _mm_mul_pd(fscal,dz10);
 494
 495             /* Update vectorial force */
 496             fix1             = _mm_add_pd(fix1,tx);
 497             fiy1             = _mm_add_pd(fiy1,ty);
 498             fiz1             = _mm_add_pd(fiz1,tz);
 499
 500             fjx0             = _mm_add_pd(fjx0,tx);
 501             fjy0             = _mm_add_pd(fjy0,ty);
 502             fjz0             = _mm_add_pd(fjz0,tz);
 503
 504             }
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             if (gmx_mm_any_lt(rsq20,rcutoff2))
 511             {
 512
 513             /* Compute parameters for interactions between i and j atoms */
 514             qq20             = _mm_mul_pd(iq2,jq0);
 515
 516             /* REACTION-FIELD ELECTROSTATICS */
 517             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 518             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 519
 520             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velec            = _mm_and_pd(velec,cutoff_mask);
 524             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 525             velecsum         = _mm_add_pd(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             fscal            = _mm_and_pd(fscal,cutoff_mask);
 530
 531             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 532
 533             /* Calculate temporary vectorial force */
 534             tx               = _mm_mul_pd(fscal,dx20);
 535             ty               = _mm_mul_pd(fscal,dy20);
 536             tz               = _mm_mul_pd(fscal,dz20);
 537
 538             /* Update vectorial force */
 539             fix2             = _mm_add_pd(fix2,tx);
 540             fiy2             = _mm_add_pd(fiy2,ty);
 541             fiz2             = _mm_add_pd(fiz2,tz);
 542
 543             fjx0             = _mm_add_pd(fjx0,tx);
 544             fjy0             = _mm_add_pd(fjy0,ty);
 545             fjz0             = _mm_add_pd(fjz0,tz);
 546
 547             }
 548
 549             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 550
 551             /* Inner loop uses 129 flops */
 552         }
 553
 554         /* End of innermost loop */
 555
 556         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 557                                               f+i_coord_offset,fshift+i_shift_offset);
 558
 559         ggid                        = gid[iidx];
 560         /* Update potential energies */
 561         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 562         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 563
 564         /* Increment number of inner iterations */
 565         inneriter                  += j_index_end - j_index_start;
 566
 567         /* Outer loop uses 20 flops */
 568     }
 569
 570     /* Increment number of outer iterations */
 571     outeriter        += nri;
 572
 573     /* Update outer/inner flops */
 574
 575     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
 576 }
 577 /*
 578  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_double
 579  * Electrostatics interaction: ReactionField
 580  * VdW interaction:            LennardJones
 581  * Geometry:                   Water3-Particle
 582  * Calculate force/pot:        Force
 583  */
 584 void
 585 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_double
 586                     (t_nblist                    * gmx_restrict       nlist,
 587                      rvec                        * gmx_restrict          xx,
 588                      rvec                        * gmx_restrict          ff,
 589                      t_forcerec                  * gmx_restrict          fr,
 590                      t_mdatoms                   * gmx_restrict     mdatoms,
 591                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 592                      t_nrnb                      * gmx_restrict        nrnb)
 593 {
 594     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 595      * just 0 for non-waters.
 596      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 597      * jnr indices corresponding to data put in the four positions in the SIMD register.
 598      */
 599     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 600     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 601     int              jnrA,jnrB;
 602     int              j_coord_offsetA,j_coord_offsetB;
 603     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 604     real             rcutoff_scalar;
 605     real             *shiftvec,*fshift,*x,*f;
 606     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 607     int              vdwioffset0;
 608     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 609     int              vdwioffset1;
 610     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 611     int              vdwioffset2;
 612     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 613     int              vdwjidx0A,vdwjidx0B;
 614     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 615     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 616     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 617     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 618     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 619     real             *charge;
 620     int              nvdwtype;
 621     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 622     int              *vdwtype;
 623     real             *vdwparam;
 624     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 625     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 626     __m128d          dummy_mask,cutoff_mask;
 627     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 628     __m128d          one     = _mm_set1_pd(1.0);
 629     __m128d          two     = _mm_set1_pd(2.0);
 630     x                = xx[0];
 631     f                = ff[0];
 632
 633     nri              = nlist->nri;
 634     iinr             = nlist->iinr;
 635     jindex           = nlist->jindex;
 636     jjnr             = nlist->jjnr;
 637     shiftidx         = nlist->shift;
 638     gid              = nlist->gid;
 639     shiftvec         = fr->shift_vec[0];
 640     fshift           = fr->fshift[0];
 641     facel            = _mm_set1_pd(fr->epsfac);
 642     charge           = mdatoms->chargeA;
 643     krf              = _mm_set1_pd(fr->ic->k_rf);
 644     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 645     crf              = _mm_set1_pd(fr->ic->c_rf);
 646     nvdwtype         = fr->ntype;
 647     vdwparam         = fr->nbfp;
 648     vdwtype          = mdatoms->typeA;
 649
 650     /* Setup water-specific parameters */
 651     inr              = nlist->iinr[0];
 652     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 653     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 654     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 655     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 656
 657     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 658     rcutoff_scalar   = fr->rcoulomb;
 659     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 660     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 661
 662     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 663     rvdw             = _mm_set1_pd(fr->rvdw);
 664
 665     /* Avoid stupid compiler warnings */
 666     jnrA = jnrB = 0;
 667     j_coord_offsetA = 0;
 668     j_coord_offsetB = 0;
 669
 670     outeriter        = 0;
 671     inneriter        = 0;
 672
 673     /* Start outer loop over neighborlists */
 674     for(iidx=0; iidx<nri; iidx++)
 675     {
 676         /* Load shift vector for this list */
 677         i_shift_offset   = DIM*shiftidx[iidx];
 678
 679         /* Load limits for loop over neighbors */
 680         j_index_start    = jindex[iidx];
 681         j_index_end      = jindex[iidx+1];
 682
 683         /* Get outer coordinate index */
 684         inr              = iinr[iidx];
 685         i_coord_offset   = DIM*inr;
 686
 687         /* Load i particle coords and add shift vector */
 688         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 689                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 690
 691         fix0             = _mm_setzero_pd();
 692         fiy0             = _mm_setzero_pd();
 693         fiz0             = _mm_setzero_pd();
 694         fix1             = _mm_setzero_pd();
 695         fiy1             = _mm_setzero_pd();
 696         fiz1             = _mm_setzero_pd();
 697         fix2             = _mm_setzero_pd();
 698         fiy2             = _mm_setzero_pd();
 699         fiz2             = _mm_setzero_pd();
 700
 701         /* Start inner kernel loop */
 702         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 703         {
 704
 705             /* Get j neighbor index, and coordinate index */
 706             jnrA             = jjnr[jidx];
 707             jnrB             = jjnr[jidx+1];
 708             j_coord_offsetA  = DIM*jnrA;
 709             j_coord_offsetB  = DIM*jnrB;
 710
 711             /* load j atom coordinates */
 712             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 713                                               &jx0,&jy0,&jz0);
 714
 715             /* Calculate displacement vector */
 716             dx00             = _mm_sub_pd(ix0,jx0);
 717             dy00             = _mm_sub_pd(iy0,jy0);
 718             dz00             = _mm_sub_pd(iz0,jz0);
 719             dx10             = _mm_sub_pd(ix1,jx0);
 720             dy10             = _mm_sub_pd(iy1,jy0);
 721             dz10             = _mm_sub_pd(iz1,jz0);
 722             dx20             = _mm_sub_pd(ix2,jx0);
 723             dy20             = _mm_sub_pd(iy2,jy0);
 724             dz20             = _mm_sub_pd(iz2,jz0);
 725
 726             /* Calculate squared distance and things based on it */
 727             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 728             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 729             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 730
 731             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 732             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 733             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 734
 735             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 736             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 737             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 738
 739             /* Load parameters for j particles */
 740             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 741             vdwjidx0A        = 2*vdwtype[jnrA+0];
 742             vdwjidx0B        = 2*vdwtype[jnrB+0];
 743
 744             fjx0             = _mm_setzero_pd();
 745             fjy0             = _mm_setzero_pd();
 746             fjz0             = _mm_setzero_pd();
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             if (gmx_mm_any_lt(rsq00,rcutoff2))
 753             {
 754
 755             /* Compute parameters for interactions between i and j atoms */
 756             qq00             = _mm_mul_pd(iq0,jq0);
 757             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 758                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 759
 760             /* REACTION-FIELD ELECTROSTATICS */
 761             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 762
 763             /* LENNARD-JONES DISPERSION/REPULSION */
 764
 765             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 766             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 767
 768             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 769
 770             fscal            = _mm_add_pd(felec,fvdw);
 771
 772             fscal            = _mm_and_pd(fscal,cutoff_mask);
 773
 774             /* Calculate temporary vectorial force */
 775             tx               = _mm_mul_pd(fscal,dx00);
 776             ty               = _mm_mul_pd(fscal,dy00);
 777             tz               = _mm_mul_pd(fscal,dz00);
 778
 779             /* Update vectorial force */
 780             fix0             = _mm_add_pd(fix0,tx);
 781             fiy0             = _mm_add_pd(fiy0,ty);
 782             fiz0             = _mm_add_pd(fiz0,tz);
 783
 784             fjx0             = _mm_add_pd(fjx0,tx);
 785             fjy0             = _mm_add_pd(fjy0,ty);
 786             fjz0             = _mm_add_pd(fjz0,tz);
 787
 788             }
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             if (gmx_mm_any_lt(rsq10,rcutoff2))
 795             {
 796
 797             /* Compute parameters for interactions between i and j atoms */
 798             qq10             = _mm_mul_pd(iq1,jq0);
 799
 800             /* REACTION-FIELD ELECTROSTATICS */
 801             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 802
 803             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 804
 805             fscal            = felec;
 806
 807             fscal            = _mm_and_pd(fscal,cutoff_mask);
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = _mm_mul_pd(fscal,dx10);
 811             ty               = _mm_mul_pd(fscal,dy10);
 812             tz               = _mm_mul_pd(fscal,dz10);
 813
 814             /* Update vectorial force */
 815             fix1             = _mm_add_pd(fix1,tx);
 816             fiy1             = _mm_add_pd(fiy1,ty);
 817             fiz1             = _mm_add_pd(fiz1,tz);
 818
 819             fjx0             = _mm_add_pd(fjx0,tx);
 820             fjy0             = _mm_add_pd(fjy0,ty);
 821             fjz0             = _mm_add_pd(fjz0,tz);
 822
 823             }
 824
 825             /**************************
 826              * CALCULATE INTERACTIONS *
 827              **************************/
 828
 829             if (gmx_mm_any_lt(rsq20,rcutoff2))
 830             {
 831
 832             /* Compute parameters for interactions between i and j atoms */
 833             qq20             = _mm_mul_pd(iq2,jq0);
 834
 835             /* REACTION-FIELD ELECTROSTATICS */
 836             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 837
 838             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 839
 840             fscal            = felec;
 841
 842             fscal            = _mm_and_pd(fscal,cutoff_mask);
 843
 844             /* Calculate temporary vectorial force */
 845             tx               = _mm_mul_pd(fscal,dx20);
 846             ty               = _mm_mul_pd(fscal,dy20);
 847             tz               = _mm_mul_pd(fscal,dz20);
 848
 849             /* Update vectorial force */
 850             fix2             = _mm_add_pd(fix2,tx);
 851             fiy2             = _mm_add_pd(fiy2,ty);
 852             fiz2             = _mm_add_pd(fiz2,tz);
 853
 854             fjx0             = _mm_add_pd(fjx0,tx);
 855             fjy0             = _mm_add_pd(fjy0,ty);
 856             fjz0             = _mm_add_pd(fjz0,tz);
 857
 858             }
 859
 860             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 861
 862             /* Inner loop uses 100 flops */
 863         }
 864
 865         if(jidx<j_index_end)
 866         {
 867
 868             jnrA             = jjnr[jidx];
 869             j_coord_offsetA  = DIM*jnrA;
 870
 871             /* load j atom coordinates */
 872             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 873                                               &jx0,&jy0,&jz0);
 874
 875             /* Calculate displacement vector */
 876             dx00             = _mm_sub_pd(ix0,jx0);
 877             dy00             = _mm_sub_pd(iy0,jy0);
 878             dz00             = _mm_sub_pd(iz0,jz0);
 879             dx10             = _mm_sub_pd(ix1,jx0);
 880             dy10             = _mm_sub_pd(iy1,jy0);
 881             dz10             = _mm_sub_pd(iz1,jz0);
 882             dx20             = _mm_sub_pd(ix2,jx0);
 883             dy20             = _mm_sub_pd(iy2,jy0);
 884             dz20             = _mm_sub_pd(iz2,jz0);
 885
 886             /* Calculate squared distance and things based on it */
 887             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 888             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 889             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 890
 891             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 892             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 893             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 894
 895             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 896             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 897             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 898
 899             /* Load parameters for j particles */
 900             jq0              = _mm_load_sd(charge+jnrA+0);
 901             vdwjidx0A        = 2*vdwtype[jnrA+0];
 902
 903             fjx0             = _mm_setzero_pd();
 904             fjy0             = _mm_setzero_pd();
 905             fjz0             = _mm_setzero_pd();
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             if (gmx_mm_any_lt(rsq00,rcutoff2))
 912             {
 913
 914             /* Compute parameters for interactions between i and j atoms */
 915             qq00             = _mm_mul_pd(iq0,jq0);
 916             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 917
 918             /* REACTION-FIELD ELECTROSTATICS */
 919             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 920
 921             /* LENNARD-JONES DISPERSION/REPULSION */
 922
 923             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 924             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 927
 928             fscal            = _mm_add_pd(felec,fvdw);
 929
 930             fscal            = _mm_and_pd(fscal,cutoff_mask);
 931
 932             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 933
 934             /* Calculate temporary vectorial force */
 935             tx               = _mm_mul_pd(fscal,dx00);
 936             ty               = _mm_mul_pd(fscal,dy00);
 937             tz               = _mm_mul_pd(fscal,dz00);
 938
 939             /* Update vectorial force */
 940             fix0             = _mm_add_pd(fix0,tx);
 941             fiy0             = _mm_add_pd(fiy0,ty);
 942             fiz0             = _mm_add_pd(fiz0,tz);
 943
 944             fjx0             = _mm_add_pd(fjx0,tx);
 945             fjy0             = _mm_add_pd(fjy0,ty);
 946             fjz0             = _mm_add_pd(fjz0,tz);
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (gmx_mm_any_lt(rsq10,rcutoff2))
 955             {
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq10             = _mm_mul_pd(iq1,jq0);
 959
 960             /* REACTION-FIELD ELECTROSTATICS */
 961             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 962
 963             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 964
 965             fscal            = felec;
 966
 967             fscal            = _mm_and_pd(fscal,cutoff_mask);
 968
 969             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 970
 971             /* Calculate temporary vectorial force */
 972             tx               = _mm_mul_pd(fscal,dx10);
 973             ty               = _mm_mul_pd(fscal,dy10);
 974             tz               = _mm_mul_pd(fscal,dz10);
 975
 976             /* Update vectorial force */
 977             fix1             = _mm_add_pd(fix1,tx);
 978             fiy1             = _mm_add_pd(fiy1,ty);
 979             fiz1             = _mm_add_pd(fiz1,tz);
 980
 981             fjx0             = _mm_add_pd(fjx0,tx);
 982             fjy0             = _mm_add_pd(fjy0,ty);
 983             fjz0             = _mm_add_pd(fjz0,tz);
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (gmx_mm_any_lt(rsq20,rcutoff2))
 992             {
 993
 994             /* Compute parameters for interactions between i and j atoms */
 995             qq20             = _mm_mul_pd(iq2,jq0);
 996
 997             /* REACTION-FIELD ELECTROSTATICS */
 998             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 999
1000             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1001
1002             fscal            = felec;
1003
1004             fscal            = _mm_and_pd(fscal,cutoff_mask);
1005
1006             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = _mm_mul_pd(fscal,dx20);
1010             ty               = _mm_mul_pd(fscal,dy20);
1011             tz               = _mm_mul_pd(fscal,dz20);
1012
1013             /* Update vectorial force */
1014             fix2             = _mm_add_pd(fix2,tx);
1015             fiy2             = _mm_add_pd(fiy2,ty);
1016             fiz2             = _mm_add_pd(fiz2,tz);
1017
1018             fjx0             = _mm_add_pd(fjx0,tx);
1019             fjy0             = _mm_add_pd(fjy0,ty);
1020             fjz0             = _mm_add_pd(fjz0,tz);
1021
1022             }
1023
1024             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1025
1026             /* Inner loop uses 100 flops */
1027         }
1028
1029         /* End of innermost loop */
1030
1031         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1032                                               f+i_coord_offset,fshift+i_shift_offset);
1033
1034         /* Increment number of inner iterations */
1035         inneriter                  += j_index_end - j_index_start;
1036
1037         /* Outer loop uses 18 flops */
1038     }
1039
1040     /* Increment number of outer iterations */
1041     outeriter        += nri;
1042
1043     /* Update outer/inner flops */
1044
1045     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);
1046 }