src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sparc64_hpc_ace_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
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  29  * in the README & COPYING files - if they are missing, get the
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  31  *
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  97     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  98     _fjsp_v2r8       itab_tmp;
  99     _fjsp_v2r8       dummy_mask,cutoff_mask;
 100     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 101     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 102     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 103
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 118     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 119     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 127     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 128     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 132     rcutoff_scalar   = fr->rcoulomb;
 133     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 134     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 135
 136     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 137     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 163                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 164
 165         fix0             = _fjsp_setzero_v2r8();
 166         fiy0             = _fjsp_setzero_v2r8();
 167         fiz0             = _fjsp_setzero_v2r8();
 168         fix1             = _fjsp_setzero_v2r8();
 169         fiy1             = _fjsp_setzero_v2r8();
 170         fiz1             = _fjsp_setzero_v2r8();
 171         fix2             = _fjsp_setzero_v2r8();
 172         fiy2             = _fjsp_setzero_v2r8();
 173         fiz2             = _fjsp_setzero_v2r8();
 174
 175         /* Reset potential sums */
 176         velecsum         = _fjsp_setzero_v2r8();
 177         vvdwsum          = _fjsp_setzero_v2r8();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188
 189             /* load j atom coordinates */
 190             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                               &jx0,&jy0,&jz0);
 192
 193             /* Calculate displacement vector */
 194             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 195             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 196             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 197             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 198             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 199             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 200             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 201             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 202             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 206             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 207             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 208
 209             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 210             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 211             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 212
 213             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 214             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 215             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 219             vdwjidx0A        = 2*vdwtype[jnrA+0];
 220             vdwjidx0B        = 2*vdwtype[jnrB+0];
 221
 222             fjx0             = _fjsp_setzero_v2r8();
 223             fjy0             = _fjsp_setzero_v2r8();
 224             fjz0             = _fjsp_setzero_v2r8();
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 231             {
 232
 233             /* Compute parameters for interactions between i and j atoms */
 234             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 235             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 236                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 237
 238             /* REACTION-FIELD ELECTROSTATICS */
 239             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 240             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 241
 242             /* LENNARD-JONES DISPERSION/REPULSION */
 243
 244             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 245             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 246             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 247             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 248                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 249             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 250
 251             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 252
 253             /* Update potential sum for this i atom from the interaction with this j atom. */
 254             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 255             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 256             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 257             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 258
 259             fscal            = _fjsp_add_v2r8(felec,fvdw);
 260
 261             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 262
 263             /* Update vectorial force */
 264             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 265             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 266             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 267
 268             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 269             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 270             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 271
 272             }
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 279             {
 280
 281             /* Compute parameters for interactions between i and j atoms */
 282             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 283
 284             /* REACTION-FIELD ELECTROSTATICS */
 285             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 286             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 287
 288             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 292             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 293
 294             fscal            = felec;
 295
 296             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 297
 298             /* Update vectorial force */
 299             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 300             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 301             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 302
 303             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 304             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 305             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 306
 307             }
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 314             {
 315
 316             /* Compute parameters for interactions between i and j atoms */
 317             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 318
 319             /* REACTION-FIELD ELECTROSTATICS */
 320             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 321             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 322
 323             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 327             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 328
 329             fscal            = felec;
 330
 331             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 332
 333             /* Update vectorial force */
 334             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 335             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 336             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 337
 338             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 339             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 340             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 341
 342             }
 343
 344             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 345
 346             /* Inner loop uses 138 flops */
 347         }
 348
 349         if(jidx<j_index_end)
 350         {
 351
 352             jnrA             = jjnr[jidx];
 353             j_coord_offsetA  = DIM*jnrA;
 354
 355             /* load j atom coordinates */
 356             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 357                                               &jx0,&jy0,&jz0);
 358
 359             /* Calculate displacement vector */
 360             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 361             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 362             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 363             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 364             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 365             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 366             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 367             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 368             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 369
 370             /* Calculate squared distance and things based on it */
 371             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 372             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 373             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 374
 375             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 376             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 377             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 378
 379             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 380             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 381             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 382
 383             /* Load parameters for j particles */
 384             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 385             vdwjidx0A        = 2*vdwtype[jnrA+0];
 386
 387             fjx0             = _fjsp_setzero_v2r8();
 388             fjy0             = _fjsp_setzero_v2r8();
 389             fjz0             = _fjsp_setzero_v2r8();
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 396             {
 397
 398             /* Compute parameters for interactions between i and j atoms */
 399             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 400             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 404             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 405
 406             /* LENNARD-JONES DISPERSION/REPULSION */
 407
 408             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 409             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 410             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 411             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 412                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 413             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 414
 415             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 419             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 420             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 421             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 422             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 423             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 424
 425             fscal            = _fjsp_add_v2r8(felec,fvdw);
 426
 427             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 428
 429             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 430
 431             /* Update vectorial force */
 432             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 433             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 434             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 435
 436             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 437             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 438             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 439
 440             }
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 447             {
 448
 449             /* Compute parameters for interactions between i and j atoms */
 450             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 451
 452             /* REACTION-FIELD ELECTROSTATICS */
 453             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 454             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 455
 456             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 460             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 461             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 462
 463             fscal            = felec;
 464
 465             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 466
 467             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 468
 469             /* Update vectorial force */
 470             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 471             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 472             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 473
 474             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 475             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 476             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 477
 478             }
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 485             {
 486
 487             /* Compute parameters for interactions between i and j atoms */
 488             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 492             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 493
 494             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 498             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 499             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 504
 505             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 506
 507             /* Update vectorial force */
 508             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 509             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 510             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 511
 512             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 513             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 514             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 515
 516             }
 517
 518             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 519
 520             /* Inner loop uses 138 flops */
 521         }
 522
 523         /* End of innermost loop */
 524
 525         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 526                                               f+i_coord_offset,fshift+i_shift_offset);
 527
 528         ggid                        = gid[iidx];
 529         /* Update potential energies */
 530         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 531         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 532
 533         /* Increment number of inner iterations */
 534         inneriter                  += j_index_end - j_index_start;
 535
 536         /* Outer loop uses 20 flops */
 537     }
 538
 539     /* Increment number of outer iterations */
 540     outeriter        += nri;
 541
 542     /* Update outer/inner flops */
 543
 544     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
 545 }
 546 /*
 547  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sparc64_hpc_ace_double
 548  * Electrostatics interaction: ReactionField
 549  * VdW interaction:            LennardJones
 550  * Geometry:                   Water3-Particle
 551  * Calculate force/pot:        Force
 552  */
 553 void
 554 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sparc64_hpc_ace_double
 555                     (t_nblist                    * gmx_restrict       nlist,
 556                      rvec                        * gmx_restrict          xx,
 557                      rvec                        * gmx_restrict          ff,
 558                      t_forcerec                  * gmx_restrict          fr,
 559                      t_mdatoms                   * gmx_restrict     mdatoms,
 560                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 561                      t_nrnb                      * gmx_restrict        nrnb)
 562 {
 563     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 564      * just 0 for non-waters.
 565      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 566      * jnr indices corresponding to data put in the four positions in the SIMD register.
 567      */
 568     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 569     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 570     int              jnrA,jnrB;
 571     int              j_coord_offsetA,j_coord_offsetB;
 572     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 573     real             rcutoff_scalar;
 574     real             *shiftvec,*fshift,*x,*f;
 575     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 576     int              vdwioffset0;
 577     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 578     int              vdwioffset1;
 579     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 580     int              vdwioffset2;
 581     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 582     int              vdwjidx0A,vdwjidx0B;
 583     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 584     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 585     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 586     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 587     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 588     real             *charge;
 589     int              nvdwtype;
 590     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 591     int              *vdwtype;
 592     real             *vdwparam;
 593     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 594     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 595     _fjsp_v2r8       itab_tmp;
 596     _fjsp_v2r8       dummy_mask,cutoff_mask;
 597     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 598     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 599     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 600
 601     x                = xx[0];
 602     f                = ff[0];
 603
 604     nri              = nlist->nri;
 605     iinr             = nlist->iinr;
 606     jindex           = nlist->jindex;
 607     jjnr             = nlist->jjnr;
 608     shiftidx         = nlist->shift;
 609     gid              = nlist->gid;
 610     shiftvec         = fr->shift_vec[0];
 611     fshift           = fr->fshift[0];
 612     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 613     charge           = mdatoms->chargeA;
 614     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 615     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 616     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 617     nvdwtype         = fr->ntype;
 618     vdwparam         = fr->nbfp;
 619     vdwtype          = mdatoms->typeA;
 620
 621     /* Setup water-specific parameters */
 622     inr              = nlist->iinr[0];
 623     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 624     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 625     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 626     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 627
 628     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 629     rcutoff_scalar   = fr->rcoulomb;
 630     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 631     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 632
 633     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 634     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 635
 636     /* Avoid stupid compiler warnings */
 637     jnrA = jnrB = 0;
 638     j_coord_offsetA = 0;
 639     j_coord_offsetB = 0;
 640
 641     outeriter        = 0;
 642     inneriter        = 0;
 643
 644     /* Start outer loop over neighborlists */
 645     for(iidx=0; iidx<nri; iidx++)
 646     {
 647         /* Load shift vector for this list */
 648         i_shift_offset   = DIM*shiftidx[iidx];
 649
 650         /* Load limits for loop over neighbors */
 651         j_index_start    = jindex[iidx];
 652         j_index_end      = jindex[iidx+1];
 653
 654         /* Get outer coordinate index */
 655         inr              = iinr[iidx];
 656         i_coord_offset   = DIM*inr;
 657
 658         /* Load i particle coords and add shift vector */
 659         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 660                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 661
 662         fix0             = _fjsp_setzero_v2r8();
 663         fiy0             = _fjsp_setzero_v2r8();
 664         fiz0             = _fjsp_setzero_v2r8();
 665         fix1             = _fjsp_setzero_v2r8();
 666         fiy1             = _fjsp_setzero_v2r8();
 667         fiz1             = _fjsp_setzero_v2r8();
 668         fix2             = _fjsp_setzero_v2r8();
 669         fiy2             = _fjsp_setzero_v2r8();
 670         fiz2             = _fjsp_setzero_v2r8();
 671
 672         /* Start inner kernel loop */
 673         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 674         {
 675
 676             /* Get j neighbor index, and coordinate index */
 677             jnrA             = jjnr[jidx];
 678             jnrB             = jjnr[jidx+1];
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681
 682             /* load j atom coordinates */
 683             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 684                                               &jx0,&jy0,&jz0);
 685
 686             /* Calculate displacement vector */
 687             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 688             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 689             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 690             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 691             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 692             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 693             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 694             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 695             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 696
 697             /* Calculate squared distance and things based on it */
 698             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 699             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 700             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 701
 702             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 703             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 704             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 705
 706             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 707             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 708             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 709
 710             /* Load parameters for j particles */
 711             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 712             vdwjidx0A        = 2*vdwtype[jnrA+0];
 713             vdwjidx0B        = 2*vdwtype[jnrB+0];
 714
 715             fjx0             = _fjsp_setzero_v2r8();
 716             fjy0             = _fjsp_setzero_v2r8();
 717             fjz0             = _fjsp_setzero_v2r8();
 718
 719             /**************************
 720              * CALCULATE INTERACTIONS *
 721              **************************/
 722
 723             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 724             {
 725
 726             /* Compute parameters for interactions between i and j atoms */
 727             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 728             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 729                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 730
 731             /* REACTION-FIELD ELECTROSTATICS */
 732             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 733
 734             /* LENNARD-JONES DISPERSION/REPULSION */
 735
 736             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 737             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 738
 739             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 740
 741             fscal            = _fjsp_add_v2r8(felec,fvdw);
 742
 743             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 744
 745             /* Update vectorial force */
 746             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 747             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 748             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 749
 750             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 751             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 752             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 753
 754             }
 755
 756             /**************************
 757              * CALCULATE INTERACTIONS *
 758              **************************/
 759
 760             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 761             {
 762
 763             /* Compute parameters for interactions between i and j atoms */
 764             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 768
 769             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 770
 771             fscal            = felec;
 772
 773             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 774
 775             /* Update vectorial force */
 776             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 777             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 778             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 779
 780             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 781             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 782             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 783
 784             }
 785
 786             /**************************
 787              * CALCULATE INTERACTIONS *
 788              **************************/
 789
 790             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 791             {
 792
 793             /* Compute parameters for interactions between i and j atoms */
 794             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 795
 796             /* REACTION-FIELD ELECTROSTATICS */
 797             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 798
 799             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 800
 801             fscal            = felec;
 802
 803             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 804
 805             /* Update vectorial force */
 806             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 807             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 808             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 809
 810             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 811             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 812             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 813
 814             }
 815
 816             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 817
 818             /* Inner loop uses 109 flops */
 819         }
 820
 821         if(jidx<j_index_end)
 822         {
 823
 824             jnrA             = jjnr[jidx];
 825             j_coord_offsetA  = DIM*jnrA;
 826
 827             /* load j atom coordinates */
 828             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 829                                               &jx0,&jy0,&jz0);
 830
 831             /* Calculate displacement vector */
 832             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 833             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 834             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 835             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 836             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 837             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 838             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 839             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 840             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 841
 842             /* Calculate squared distance and things based on it */
 843             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 844             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 845             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 846
 847             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 848             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 849             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 850
 851             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 852             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 853             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 854
 855             /* Load parameters for j particles */
 856             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 857             vdwjidx0A        = 2*vdwtype[jnrA+0];
 858
 859             fjx0             = _fjsp_setzero_v2r8();
 860             fjy0             = _fjsp_setzero_v2r8();
 861             fjz0             = _fjsp_setzero_v2r8();
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 868             {
 869
 870             /* Compute parameters for interactions between i and j atoms */
 871             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 872             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 873
 874             /* REACTION-FIELD ELECTROSTATICS */
 875             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 876
 877             /* LENNARD-JONES DISPERSION/REPULSION */
 878
 879             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 880             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 881
 882             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 883
 884             fscal            = _fjsp_add_v2r8(felec,fvdw);
 885
 886             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 887
 888             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 889
 890             /* Update vectorial force */
 891             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 892             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 893             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 894
 895             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 896             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 897             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 898
 899             }
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 906             {
 907
 908             /* Compute parameters for interactions between i and j atoms */
 909             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 910
 911             /* REACTION-FIELD ELECTROSTATICS */
 912             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 913
 914             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 915
 916             fscal            = felec;
 917
 918             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 919
 920             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 921
 922             /* Update vectorial force */
 923             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 924             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 925             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 926
 927             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 928             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 929             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 938             {
 939
 940             /* Compute parameters for interactions between i and j atoms */
 941             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 942
 943             /* REACTION-FIELD ELECTROSTATICS */
 944             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 945
 946             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 947
 948             fscal            = felec;
 949
 950             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 951
 952             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 953
 954             /* Update vectorial force */
 955             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 956             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 957             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 958
 959             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 960             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 961             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 962
 963             }
 964
 965             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 966
 967             /* Inner loop uses 109 flops */
 968         }
 969
 970         /* End of innermost loop */
 971
 972         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 973                                               f+i_coord_offset,fshift+i_shift_offset);
 974
 975         /* Increment number of inner iterations */
 976         inneriter                  += j_index_end - j_index_start;
 977
 978         /* Outer loop uses 18 flops */
 979     }
 980
 981     /* Increment number of outer iterations */
 982     outeriter        += nri;
 983
 984     /* Update outer/inner flops */
 985
 986     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);
 987 }