src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   6  * others, as listed in the AUTHORS file in the top-level source
   7  * 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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  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 "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_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_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              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  95     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 102     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 103     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 104     real             rswitch_scalar,d_scalar;
 105     _fjsp_v2r8       itab_tmp;
 106     _fjsp_v2r8       dummy_mask,cutoff_mask;
 107     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 108     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 109     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 110
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 125     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 126     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 134     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 135     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 141     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 142
 143     rswitch_scalar   = fr->rvdw_switch;
 144     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 145     /* Setup switch parameters */
 146     d_scalar         = rcutoff_scalar-rswitch_scalar;
 147     d                = gmx_fjsp_set1_v2r8(d_scalar);
 148     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 149     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 150     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 151     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 152     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 153     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168
 169         /* Load limits for loop over neighbors */
 170         j_index_start    = jindex[iidx];
 171         j_index_end      = jindex[iidx+1];
 172
 173         /* Get outer coordinate index */
 174         inr              = iinr[iidx];
 175         i_coord_offset   = DIM*inr;
 176
 177         /* Load i particle coords and add shift vector */
 178         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 179                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 180
 181         fix0             = _fjsp_setzero_v2r8();
 182         fiy0             = _fjsp_setzero_v2r8();
 183         fiz0             = _fjsp_setzero_v2r8();
 184         fix1             = _fjsp_setzero_v2r8();
 185         fiy1             = _fjsp_setzero_v2r8();
 186         fiz1             = _fjsp_setzero_v2r8();
 187         fix2             = _fjsp_setzero_v2r8();
 188         fiy2             = _fjsp_setzero_v2r8();
 189         fiz2             = _fjsp_setzero_v2r8();
 190         fix3             = _fjsp_setzero_v2r8();
 191         fiy3             = _fjsp_setzero_v2r8();
 192         fiz3             = _fjsp_setzero_v2r8();
 193
 194         /* Reset potential sums */
 195         velecsum         = _fjsp_setzero_v2r8();
 196         vvdwsum          = _fjsp_setzero_v2r8();
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 200         {
 201
 202             /* Get j neighbor index, and coordinate index */
 203             jnrA             = jjnr[jidx];
 204             jnrB             = jjnr[jidx+1];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207
 208             /* load j atom coordinates */
 209             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 210                                               &jx0,&jy0,&jz0);
 211
 212             /* Calculate displacement vector */
 213             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 214             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 215             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 216             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 217             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 218             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 219             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 220             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 221             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 222             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 223             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 224             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 228             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 229             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 230             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 231
 232             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 233             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 234             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 235             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 236
 237             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 238             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 239             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 240             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 241
 242             /* Load parameters for j particles */
 243             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 244             vdwjidx0A        = 2*vdwtype[jnrA+0];
 245             vdwjidx0B        = 2*vdwtype[jnrB+0];
 246
 247             fjx0             = _fjsp_setzero_v2r8();
 248             fjy0             = _fjsp_setzero_v2r8();
 249             fjz0             = _fjsp_setzero_v2r8();
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 256             {
 257
 258             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 259
 260             /* Compute parameters for interactions between i and j atoms */
 261             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 262                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 263
 264             /* LENNARD-JONES DISPERSION/REPULSION */
 265
 266             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 267             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 268             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 269             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 270             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 271
 272             d                = _fjsp_sub_v2r8(r00,rswitch);
 273             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 274             d2               = _fjsp_mul_v2r8(d,d);
 275             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 276
 277             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 278
 279             /* Evaluate switch function */
 280             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 281             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 282             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 283             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 287             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 288
 289             fscal            = fvdw;
 290
 291             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 292
 293             /* Update vectorial force */
 294             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 295             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 296             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 297
 298             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 299             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 300             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 309             {
 310
 311             /* Compute parameters for interactions between i and j atoms */
 312             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 316             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 317
 318             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 322             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 327
 328             /* Update vectorial force */
 329             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 330             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 331             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 332
 333             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 334             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 335             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 336
 337             }
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 344             {
 345
 346             /* Compute parameters for interactions between i and j atoms */
 347             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 348
 349             /* REACTION-FIELD ELECTROSTATICS */
 350             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 351             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 352
 353             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 354
 355             /* Update potential sum for this i atom from the interaction with this j atom. */
 356             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 357             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 358
 359             fscal            = felec;
 360
 361             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 362
 363             /* Update vectorial force */
 364             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 365             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 366             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 367
 368             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 369             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 370             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 371
 372             }
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 379             {
 380
 381             /* Compute parameters for interactions between i and j atoms */
 382             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 386             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 387
 388             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 392             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 397
 398             /* Update vectorial force */
 399             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 400             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 401             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 402
 403             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 404             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 405             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 406
 407             }
 408
 409             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 410
 411             /* Inner loop uses 182 flops */
 412         }
 413
 414         if(jidx<j_index_end)
 415         {
 416
 417             jnrA             = jjnr[jidx];
 418             j_coord_offsetA  = DIM*jnrA;
 419
 420             /* load j atom coordinates */
 421             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 422                                               &jx0,&jy0,&jz0);
 423
 424             /* Calculate displacement vector */
 425             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 426             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 427             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 428             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 429             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 430             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 431             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 432             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 433             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 434             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 435             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 436             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 437
 438             /* Calculate squared distance and things based on it */
 439             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 440             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 441             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 442             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 443
 444             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 445             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 446             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 447             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 448
 449             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 450             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 451             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 452             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 453
 454             /* Load parameters for j particles */
 455             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 456             vdwjidx0A        = 2*vdwtype[jnrA+0];
 457
 458             fjx0             = _fjsp_setzero_v2r8();
 459             fjy0             = _fjsp_setzero_v2r8();
 460             fjz0             = _fjsp_setzero_v2r8();
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 467             {
 468
 469             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 470
 471             /* Compute parameters for interactions between i and j atoms */
 472             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 473
 474             /* LENNARD-JONES DISPERSION/REPULSION */
 475
 476             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 477             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 478             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 479             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 480             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 481
 482             d                = _fjsp_sub_v2r8(r00,rswitch);
 483             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 484             d2               = _fjsp_mul_v2r8(d,d);
 485             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 486
 487             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 488
 489             /* Evaluate switch function */
 490             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 491             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 492             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 493             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 497             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 498             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 499
 500             fscal            = fvdw;
 501
 502             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 503
 504             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 505
 506             /* Update vectorial force */
 507             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 508             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 509             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 510
 511             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 512             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 513             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 514
 515             }
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 522             {
 523
 524             /* Compute parameters for interactions between i and j atoms */
 525             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 529             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 530
 531             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 532
 533             /* Update potential sum for this i atom from the interaction with this j atom. */
 534             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 535             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 536             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 541
 542             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 543
 544             /* Update vectorial force */
 545             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 546             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 547             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 548
 549             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 550             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 551             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 552
 553             }
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 560             {
 561
 562             /* Compute parameters for interactions between i and j atoms */
 563             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 567             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 568
 569             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 570
 571             /* Update potential sum for this i atom from the interaction with this j atom. */
 572             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 573             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 574             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 579
 580             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 581
 582             /* Update vectorial force */
 583             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 584             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 585             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 586
 587             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 588             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 589             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 590
 591             }
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 598             {
 599
 600             /* Compute parameters for interactions between i and j atoms */
 601             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 605             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 606
 607             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 611             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 612             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 613
 614             fscal            = felec;
 615
 616             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 617
 618             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 619
 620             /* Update vectorial force */
 621             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 622             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 623             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 624
 625             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 626             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 627             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 628
 629             }
 630
 631             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 632
 633             /* Inner loop uses 182 flops */
 634         }
 635
 636         /* End of innermost loop */
 637
 638         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 639                                               f+i_coord_offset,fshift+i_shift_offset);
 640
 641         ggid                        = gid[iidx];
 642         /* Update potential energies */
 643         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 644         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 645
 646         /* Increment number of inner iterations */
 647         inneriter                  += j_index_end - j_index_start;
 648
 649         /* Outer loop uses 26 flops */
 650     }
 651
 652     /* Increment number of outer iterations */
 653     outeriter        += nri;
 654
 655     /* Update outer/inner flops */
 656
 657     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
 658 }
 659 /*
 660  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
 661  * Electrostatics interaction: ReactionField
 662  * VdW interaction:            LennardJones
 663  * Geometry:                   Water4-Particle
 664  * Calculate force/pot:        Force
 665  */
 666 void
 667 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
 668                     (t_nblist * gmx_restrict                nlist,
 669                      rvec * gmx_restrict                    xx,
 670                      rvec * gmx_restrict                    ff,
 671                      t_forcerec * gmx_restrict              fr,
 672                      t_mdatoms * gmx_restrict               mdatoms,
 673                      nb_kernel_data_t * gmx_restrict        kernel_data,
 674                      t_nrnb * gmx_restrict                  nrnb)
 675 {
 676     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 677      * just 0 for non-waters.
 678      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 679      * jnr indices corresponding to data put in the four positions in the SIMD register.
 680      */
 681     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 682     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 683     int              jnrA,jnrB;
 684     int              j_coord_offsetA,j_coord_offsetB;
 685     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 686     real             rcutoff_scalar;
 687     real             *shiftvec,*fshift,*x,*f;
 688     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 689     int              vdwioffset0;
 690     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 691     int              vdwioffset1;
 692     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 693     int              vdwioffset2;
 694     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 695     int              vdwioffset3;
 696     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 697     int              vdwjidx0A,vdwjidx0B;
 698     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 699     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 700     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 701     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 702     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 703     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 704     real             *charge;
 705     int              nvdwtype;
 706     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 707     int              *vdwtype;
 708     real             *vdwparam;
 709     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 710     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 711     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 712     real             rswitch_scalar,d_scalar;
 713     _fjsp_v2r8       itab_tmp;
 714     _fjsp_v2r8       dummy_mask,cutoff_mask;
 715     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 716     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 717     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 718
 719     x                = xx[0];
 720     f                = ff[0];
 721
 722     nri              = nlist->nri;
 723     iinr             = nlist->iinr;
 724     jindex           = nlist->jindex;
 725     jjnr             = nlist->jjnr;
 726     shiftidx         = nlist->shift;
 727     gid              = nlist->gid;
 728     shiftvec         = fr->shift_vec[0];
 729     fshift           = fr->fshift[0];
 730     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 731     charge           = mdatoms->chargeA;
 732     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 733     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 734     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 735     nvdwtype         = fr->ntype;
 736     vdwparam         = fr->nbfp;
 737     vdwtype          = mdatoms->typeA;
 738
 739     /* Setup water-specific parameters */
 740     inr              = nlist->iinr[0];
 741     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 742     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 743     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 744     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 745
 746     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 747     rcutoff_scalar   = fr->rcoulomb;
 748     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 749     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 750
 751     rswitch_scalar   = fr->rvdw_switch;
 752     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 753     /* Setup switch parameters */
 754     d_scalar         = rcutoff_scalar-rswitch_scalar;
 755     d                = gmx_fjsp_set1_v2r8(d_scalar);
 756     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 757     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 758     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 759     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 760     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 761     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 762
 763     /* Avoid stupid compiler warnings */
 764     jnrA = jnrB = 0;
 765     j_coord_offsetA = 0;
 766     j_coord_offsetB = 0;
 767
 768     outeriter        = 0;
 769     inneriter        = 0;
 770
 771     /* Start outer loop over neighborlists */
 772     for(iidx=0; iidx<nri; iidx++)
 773     {
 774         /* Load shift vector for this list */
 775         i_shift_offset   = DIM*shiftidx[iidx];
 776
 777         /* Load limits for loop over neighbors */
 778         j_index_start    = jindex[iidx];
 779         j_index_end      = jindex[iidx+1];
 780
 781         /* Get outer coordinate index */
 782         inr              = iinr[iidx];
 783         i_coord_offset   = DIM*inr;
 784
 785         /* Load i particle coords and add shift vector */
 786         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 787                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 788
 789         fix0             = _fjsp_setzero_v2r8();
 790         fiy0             = _fjsp_setzero_v2r8();
 791         fiz0             = _fjsp_setzero_v2r8();
 792         fix1             = _fjsp_setzero_v2r8();
 793         fiy1             = _fjsp_setzero_v2r8();
 794         fiz1             = _fjsp_setzero_v2r8();
 795         fix2             = _fjsp_setzero_v2r8();
 796         fiy2             = _fjsp_setzero_v2r8();
 797         fiz2             = _fjsp_setzero_v2r8();
 798         fix3             = _fjsp_setzero_v2r8();
 799         fiy3             = _fjsp_setzero_v2r8();
 800         fiz3             = _fjsp_setzero_v2r8();
 801
 802         /* Start inner kernel loop */
 803         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 804         {
 805
 806             /* Get j neighbor index, and coordinate index */
 807             jnrA             = jjnr[jidx];
 808             jnrB             = jjnr[jidx+1];
 809             j_coord_offsetA  = DIM*jnrA;
 810             j_coord_offsetB  = DIM*jnrB;
 811
 812             /* load j atom coordinates */
 813             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 814                                               &jx0,&jy0,&jz0);
 815
 816             /* Calculate displacement vector */
 817             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 818             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 819             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 820             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 821             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 822             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 823             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 824             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 825             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 826             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 827             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 828             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 829
 830             /* Calculate squared distance and things based on it */
 831             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 832             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 833             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 834             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 835
 836             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 837             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 838             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 839             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 840
 841             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 842             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 843             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 844             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 845
 846             /* Load parameters for j particles */
 847             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 848             vdwjidx0A        = 2*vdwtype[jnrA+0];
 849             vdwjidx0B        = 2*vdwtype[jnrB+0];
 850
 851             fjx0             = _fjsp_setzero_v2r8();
 852             fjy0             = _fjsp_setzero_v2r8();
 853             fjz0             = _fjsp_setzero_v2r8();
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 860             {
 861
 862             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 863
 864             /* Compute parameters for interactions between i and j atoms */
 865             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 866                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 867
 868             /* LENNARD-JONES DISPERSION/REPULSION */
 869
 870             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 871             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 872             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 873             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 874             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 875
 876             d                = _fjsp_sub_v2r8(r00,rswitch);
 877             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 878             d2               = _fjsp_mul_v2r8(d,d);
 879             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 880
 881             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 882
 883             /* Evaluate switch function */
 884             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 885             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 886             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 887
 888             fscal            = fvdw;
 889
 890             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 891
 892             /* Update vectorial force */
 893             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 894             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 895             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 896
 897             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 898             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 899             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 900
 901             }
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 908             {
 909
 910             /* Compute parameters for interactions between i and j atoms */
 911             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 915
 916             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 917
 918             fscal            = felec;
 919
 920             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 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             /* Update vectorial force */
 953             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 954             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 955             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 956
 957             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 958             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 959             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 960
 961             }
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 968             {
 969
 970             /* Compute parameters for interactions between i and j atoms */
 971             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 972
 973             /* REACTION-FIELD ELECTROSTATICS */
 974             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 975
 976             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 977
 978             fscal            = felec;
 979
 980             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 981
 982             /* Update vectorial force */
 983             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 984             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 985             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 986
 987             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 988             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 989             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 990
 991             }
 992
 993             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 994
 995             /* Inner loop uses 161 flops */
 996         }
 997
 998         if(jidx<j_index_end)
 999         {
1000
1001             jnrA             = jjnr[jidx];
1002             j_coord_offsetA  = DIM*jnrA;
1003
1004             /* load j atom coordinates */
1005             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1006                                               &jx0,&jy0,&jz0);
1007
1008             /* Calculate displacement vector */
1009             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1010             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1011             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1012             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1013             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1014             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1015             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1016             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1017             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1018             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1019             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1020             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1021
1022             /* Calculate squared distance and things based on it */
1023             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1024             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1025             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1026             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1027
1028             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1029             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1030             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1031             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1032
1033             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1034             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1035             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1036             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1037
1038             /* Load parameters for j particles */
1039             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1040             vdwjidx0A        = 2*vdwtype[jnrA+0];
1041
1042             fjx0             = _fjsp_setzero_v2r8();
1043             fjy0             = _fjsp_setzero_v2r8();
1044             fjz0             = _fjsp_setzero_v2r8();
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1051             {
1052
1053             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1054
1055             /* Compute parameters for interactions between i and j atoms */
1056             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1057
1058             /* LENNARD-JONES DISPERSION/REPULSION */
1059
1060             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1061             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1062             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1063             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1064             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1065
1066             d                = _fjsp_sub_v2r8(r00,rswitch);
1067             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1068             d2               = _fjsp_mul_v2r8(d,d);
1069             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1070
1071             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1072
1073             /* Evaluate switch function */
1074             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1075             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1076             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1077
1078             fscal            = fvdw;
1079
1080             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1081
1082             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1083
1084             /* Update vectorial force */
1085             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1086             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1087             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1088
1089             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1090             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1091             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1100             {
1101
1102             /* Compute parameters for interactions between i and j atoms */
1103             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1104
1105             /* REACTION-FIELD ELECTROSTATICS */
1106             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1107
1108             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1109
1110             fscal            = felec;
1111
1112             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1113
1114             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1115
1116             /* Update vectorial force */
1117             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1118             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1119             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1120
1121             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1122             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1123             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1124
1125             }
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1132             {
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1136
1137             /* REACTION-FIELD ELECTROSTATICS */
1138             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1139
1140             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1141
1142             fscal            = felec;
1143
1144             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1145
1146             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1147
1148             /* Update vectorial force */
1149             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1150             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1151             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1152
1153             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1154             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1155             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1156
1157             }
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1164             {
1165
1166             /* Compute parameters for interactions between i and j atoms */
1167             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1168
1169             /* REACTION-FIELD ELECTROSTATICS */
1170             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
1171
1172             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1173
1174             fscal            = felec;
1175
1176             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1177
1178             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1179
1180             /* Update vectorial force */
1181             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1182             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1183             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1184
1185             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1186             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1187             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1188
1189             }
1190
1191             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1192
1193             /* Inner loop uses 161 flops */
1194         }
1195
1196         /* End of innermost loop */
1197
1198         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1199                                               f+i_coord_offset,fshift+i_shift_offset);
1200
1201         /* Increment number of inner iterations */
1202         inneriter                  += j_index_end - j_index_start;
1203
1204         /* Outer loop uses 24 flops */
1205     }
1206
1207     /* Increment number of outer iterations */
1208     outeriter        += nri;
1209
1210     /* Update outer/inner flops */
1211
1212     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*161);
1213 }