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
  25  * consider that scientific software is very special. Version
  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  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  99     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 100     _fjsp_v2r8       itab_tmp;
 101     _fjsp_v2r8       dummy_mask,cutoff_mask;
 102     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 103     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 104     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 120     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 121     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 129     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 130     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff_scalar   = fr->rcoulomb;
 135     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 136     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 137
 138     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 139     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 166
 167         fix0             = _fjsp_setzero_v2r8();
 168         fiy0             = _fjsp_setzero_v2r8();
 169         fiz0             = _fjsp_setzero_v2r8();
 170         fix1             = _fjsp_setzero_v2r8();
 171         fiy1             = _fjsp_setzero_v2r8();
 172         fiz1             = _fjsp_setzero_v2r8();
 173         fix2             = _fjsp_setzero_v2r8();
 174         fiy2             = _fjsp_setzero_v2r8();
 175         fiz2             = _fjsp_setzero_v2r8();
 176
 177         /* Reset potential sums */
 178         velecsum         = _fjsp_setzero_v2r8();
 179         vvdwsum          = _fjsp_setzero_v2r8();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190
 191             /* load j atom coordinates */
 192             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 196             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 197             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 198             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 199             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 200             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 201             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 202             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 203             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 204             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 208             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 209             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 210
 211             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 212             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 213             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 214
 215             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 216             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 217             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223
 224             fjx0             = _fjsp_setzero_v2r8();
 225             fjy0             = _fjsp_setzero_v2r8();
 226             fjz0             = _fjsp_setzero_v2r8();
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 233             {
 234
 235             /* Compute parameters for interactions between i and j atoms */
 236             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 237             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 238                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 239
 240             /* REACTION-FIELD ELECTROSTATICS */
 241             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 242             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 243
 244             /* LENNARD-JONES DISPERSION/REPULSION */
 245
 246             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 247             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 248             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 249             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 250                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 251             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 252
 253             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 254
 255             /* Update potential sum for this i atom from the interaction with this j atom. */
 256             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 257             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 258             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 259             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 260
 261             fscal            = _fjsp_add_v2r8(felec,fvdw);
 262
 263             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 264
 265             /* Update vectorial force */
 266             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 267             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 268             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 269
 270             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 271             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 272             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 273
 274             }
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 281             {
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 285
 286             /* REACTION-FIELD ELECTROSTATICS */
 287             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 288             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 289
 290             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 294             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 295
 296             fscal            = felec;
 297
 298             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 299
 300             /* Update vectorial force */
 301             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 302             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 303             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 304
 305             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 306             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 307             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 308
 309             }
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 316             {
 317
 318             /* Compute parameters for interactions between i and j atoms */
 319             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 320
 321             /* REACTION-FIELD ELECTROSTATICS */
 322             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 323             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 324
 325             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 329             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 330
 331             fscal            = felec;
 332
 333             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 334
 335             /* Update vectorial force */
 336             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 337             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 338             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 339
 340             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 341             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 342             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 343
 344             }
 345
 346             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 347
 348             /* Inner loop uses 138 flops */
 349         }
 350
 351         if(jidx<j_index_end)
 352         {
 353
 354             jnrA             = jjnr[jidx];
 355             j_coord_offsetA  = DIM*jnrA;
 356
 357             /* load j atom coordinates */
 358             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 359                                               &jx0,&jy0,&jz0);
 360
 361             /* Calculate displacement vector */
 362             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 363             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 364             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 365             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 366             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 367             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 368             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 369             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 370             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 371
 372             /* Calculate squared distance and things based on it */
 373             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 374             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 375             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 376
 377             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 378             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 379             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 380
 381             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 382             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 383             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 384
 385             /* Load parameters for j particles */
 386             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 387             vdwjidx0A        = 2*vdwtype[jnrA+0];
 388
 389             fjx0             = _fjsp_setzero_v2r8();
 390             fjy0             = _fjsp_setzero_v2r8();
 391             fjz0             = _fjsp_setzero_v2r8();
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 398             {
 399
 400             /* Compute parameters for interactions between i and j atoms */
 401             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 402             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 403                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 407             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 408
 409             /* LENNARD-JONES DISPERSION/REPULSION */
 410
 411             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 412             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 413             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 414             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 415                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 416             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 417
 418             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 422             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 423             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 424             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 425             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 426             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 427
 428             fscal            = _fjsp_add_v2r8(felec,fvdw);
 429
 430             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 431
 432             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 433
 434             /* Update vectorial force */
 435             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 436             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 437             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 438
 439             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 440             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 441             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 442
 443             }
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 450             {
 451
 452             /* Compute parameters for interactions between i and j atoms */
 453             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 454
 455             /* REACTION-FIELD ELECTROSTATICS */
 456             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 457             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 458
 459             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 463             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 464             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 465
 466             fscal            = felec;
 467
 468             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 469
 470             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 471
 472             /* Update vectorial force */
 473             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 474             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 475             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 476
 477             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 478             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 479             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 480
 481             }
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 488             {
 489
 490             /* Compute parameters for interactions between i and j atoms */
 491             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 495             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 496
 497             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 501             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 502             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 503
 504             fscal            = felec;
 505
 506             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 507
 508             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 509
 510             /* Update vectorial force */
 511             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 512             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 513             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 514
 515             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 516             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 517             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 518
 519             }
 520
 521             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 522
 523             /* Inner loop uses 138 flops */
 524         }
 525
 526         /* End of innermost loop */
 527
 528         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 529                                               f+i_coord_offset,fshift+i_shift_offset);
 530
 531         ggid                        = gid[iidx];
 532         /* Update potential energies */
 533         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 534         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 535
 536         /* Increment number of inner iterations */
 537         inneriter                  += j_index_end - j_index_start;
 538
 539         /* Outer loop uses 20 flops */
 540     }
 541
 542     /* Increment number of outer iterations */
 543     outeriter        += nri;
 544
 545     /* Update outer/inner flops */
 546
 547     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
 548 }
 549 /*
 550  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sparc64_hpc_ace_double
 551  * Electrostatics interaction: ReactionField
 552  * VdW interaction:            LennardJones
 553  * Geometry:                   Water3-Particle
 554  * Calculate force/pot:        Force
 555  */
 556 void
 557 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sparc64_hpc_ace_double
 558                     (t_nblist                    * gmx_restrict       nlist,
 559                      rvec                        * gmx_restrict          xx,
 560                      rvec                        * gmx_restrict          ff,
 561                      t_forcerec                  * gmx_restrict          fr,
 562                      t_mdatoms                   * gmx_restrict     mdatoms,
 563                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 564                      t_nrnb                      * gmx_restrict        nrnb)
 565 {
 566     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 567      * just 0 for non-waters.
 568      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 569      * jnr indices corresponding to data put in the four positions in the SIMD register.
 570      */
 571     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 572     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 573     int              jnrA,jnrB;
 574     int              j_coord_offsetA,j_coord_offsetB;
 575     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 576     real             rcutoff_scalar;
 577     real             *shiftvec,*fshift,*x,*f;
 578     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 579     int              vdwioffset0;
 580     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 581     int              vdwioffset1;
 582     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 583     int              vdwioffset2;
 584     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 585     int              vdwjidx0A,vdwjidx0B;
 586     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 587     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 588     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 589     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 590     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 591     real             *charge;
 592     int              nvdwtype;
 593     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 594     int              *vdwtype;
 595     real             *vdwparam;
 596     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 597     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 598     _fjsp_v2r8       itab_tmp;
 599     _fjsp_v2r8       dummy_mask,cutoff_mask;
 600     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 601     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 602     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 603
 604     x                = xx[0];
 605     f                = ff[0];
 606
 607     nri              = nlist->nri;
 608     iinr             = nlist->iinr;
 609     jindex           = nlist->jindex;
 610     jjnr             = nlist->jjnr;
 611     shiftidx         = nlist->shift;
 612     gid              = nlist->gid;
 613     shiftvec         = fr->shift_vec[0];
 614     fshift           = fr->fshift[0];
 615     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 616     charge           = mdatoms->chargeA;
 617     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 618     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 619     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 620     nvdwtype         = fr->ntype;
 621     vdwparam         = fr->nbfp;
 622     vdwtype          = mdatoms->typeA;
 623
 624     /* Setup water-specific parameters */
 625     inr              = nlist->iinr[0];
 626     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 627     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 628     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 629     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 630
 631     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 632     rcutoff_scalar   = fr->rcoulomb;
 633     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 634     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 635
 636     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 637     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 638
 639     /* Avoid stupid compiler warnings */
 640     jnrA = jnrB = 0;
 641     j_coord_offsetA = 0;
 642     j_coord_offsetB = 0;
 643
 644     outeriter        = 0;
 645     inneriter        = 0;
 646
 647     /* Start outer loop over neighborlists */
 648     for(iidx=0; iidx<nri; iidx++)
 649     {
 650         /* Load shift vector for this list */
 651         i_shift_offset   = DIM*shiftidx[iidx];
 652
 653         /* Load limits for loop over neighbors */
 654         j_index_start    = jindex[iidx];
 655         j_index_end      = jindex[iidx+1];
 656
 657         /* Get outer coordinate index */
 658         inr              = iinr[iidx];
 659         i_coord_offset   = DIM*inr;
 660
 661         /* Load i particle coords and add shift vector */
 662         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 663                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 664
 665         fix0             = _fjsp_setzero_v2r8();
 666         fiy0             = _fjsp_setzero_v2r8();
 667         fiz0             = _fjsp_setzero_v2r8();
 668         fix1             = _fjsp_setzero_v2r8();
 669         fiy1             = _fjsp_setzero_v2r8();
 670         fiz1             = _fjsp_setzero_v2r8();
 671         fix2             = _fjsp_setzero_v2r8();
 672         fiy2             = _fjsp_setzero_v2r8();
 673         fiz2             = _fjsp_setzero_v2r8();
 674
 675         /* Start inner kernel loop */
 676         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 677         {
 678
 679             /* Get j neighbor index, and coordinate index */
 680             jnrA             = jjnr[jidx];
 681             jnrB             = jjnr[jidx+1];
 682             j_coord_offsetA  = DIM*jnrA;
 683             j_coord_offsetB  = DIM*jnrB;
 684
 685             /* load j atom coordinates */
 686             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 687                                               &jx0,&jy0,&jz0);
 688
 689             /* Calculate displacement vector */
 690             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 691             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 692             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 693             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 694             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 695             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 696             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 697             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 698             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 699
 700             /* Calculate squared distance and things based on it */
 701             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 702             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 703             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 704
 705             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 706             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 707             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 708
 709             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 710             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 711             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 712
 713             /* Load parameters for j particles */
 714             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 715             vdwjidx0A        = 2*vdwtype[jnrA+0];
 716             vdwjidx0B        = 2*vdwtype[jnrB+0];
 717
 718             fjx0             = _fjsp_setzero_v2r8();
 719             fjy0             = _fjsp_setzero_v2r8();
 720             fjz0             = _fjsp_setzero_v2r8();
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 727             {
 728
 729             /* Compute parameters for interactions between i and j atoms */
 730             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 731             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 732                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 733
 734             /* REACTION-FIELD ELECTROSTATICS */
 735             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 736
 737             /* LENNARD-JONES DISPERSION/REPULSION */
 738
 739             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 740             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 741
 742             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 743
 744             fscal            = _fjsp_add_v2r8(felec,fvdw);
 745
 746             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 747
 748             /* Update vectorial force */
 749             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 750             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 751             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 752
 753             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 754             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 755             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 756
 757             }
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 764             {
 765
 766             /* Compute parameters for interactions between i and j atoms */
 767             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 768
 769             /* REACTION-FIELD ELECTROSTATICS */
 770             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 771
 772             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 773
 774             fscal            = felec;
 775
 776             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 777
 778             /* Update vectorial force */
 779             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 780             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 781             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 782
 783             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 784             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 785             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 786
 787             }
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 794             {
 795
 796             /* Compute parameters for interactions between i and j atoms */
 797             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 798
 799             /* REACTION-FIELD ELECTROSTATICS */
 800             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 801
 802             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 803
 804             fscal            = felec;
 805
 806             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 807
 808             /* Update vectorial force */
 809             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 810             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 811             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 812
 813             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 814             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 815             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 816
 817             }
 818
 819             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 820
 821             /* Inner loop uses 109 flops */
 822         }
 823
 824         if(jidx<j_index_end)
 825         {
 826
 827             jnrA             = jjnr[jidx];
 828             j_coord_offsetA  = DIM*jnrA;
 829
 830             /* load j atom coordinates */
 831             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 832                                               &jx0,&jy0,&jz0);
 833
 834             /* Calculate displacement vector */
 835             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 836             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 837             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 838             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 839             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 840             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 841             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 842             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 843             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 844
 845             /* Calculate squared distance and things based on it */
 846             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 847             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 848             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 849
 850             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 851             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 852             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 853
 854             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 855             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 856             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 857
 858             /* Load parameters for j particles */
 859             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 860             vdwjidx0A        = 2*vdwtype[jnrA+0];
 861
 862             fjx0             = _fjsp_setzero_v2r8();
 863             fjy0             = _fjsp_setzero_v2r8();
 864             fjz0             = _fjsp_setzero_v2r8();
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 871             {
 872
 873             /* Compute parameters for interactions between i and j atoms */
 874             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 875             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 876                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 877
 878             /* REACTION-FIELD ELECTROSTATICS */
 879             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 880
 881             /* LENNARD-JONES DISPERSION/REPULSION */
 882
 883             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 884             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 885
 886             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 887
 888             fscal            = _fjsp_add_v2r8(felec,fvdw);
 889
 890             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 891
 892             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 893
 894             /* Update vectorial force */
 895             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 896             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 897             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 898
 899             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 900             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 901             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 902
 903             }
 904
 905             /**************************
 906              * CALCULATE INTERACTIONS *
 907              **************************/
 908
 909             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 910             {
 911
 912             /* Compute parameters for interactions between i and j atoms */
 913             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 917
 918             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 919
 920             fscal            = felec;
 921
 922             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 923
 924             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 925
 926             /* Update vectorial force */
 927             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 928             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 929             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 930
 931             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 932             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 933             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 934
 935             }
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 942             {
 943
 944             /* Compute parameters for interactions between i and j atoms */
 945             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 946
 947             /* REACTION-FIELD ELECTROSTATICS */
 948             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 949
 950             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 951
 952             fscal            = felec;
 953
 954             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 955
 956             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 957
 958             /* Update vectorial force */
 959             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 960             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 961             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 962
 963             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 964             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 965             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 966
 967             }
 968
 969             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 970
 971             /* Inner loop uses 109 flops */
 972         }
 973
 974         /* End of innermost loop */
 975
 976         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 977                                               f+i_coord_offset,fshift+i_shift_offset);
 978
 979         /* Increment number of inner iterations */
 980         inneriter                  += j_index_end - j_index_start;
 981
 982         /* Outer loop uses 18 flops */
 983     }
 984
 985     /* Increment number of outer iterations */
 986     outeriter        += nri;
 987
 988     /* Update outer/inner flops */
 989
 990     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);
 991 }