src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwLJSw_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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  97     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  98     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  99     real             rswitch_scalar,d_scalar;
 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     rswitch_scalar   = fr->rvdw_switch;
 139     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 140     /* Setup switch parameters */
 141     d_scalar         = rcutoff_scalar-rswitch_scalar;
 142     d                = gmx_fjsp_set1_v2r8(d_scalar);
 143     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 144     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 145     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 146     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 147     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 148     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 174                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 175
 176         fix0             = _fjsp_setzero_v2r8();
 177         fiy0             = _fjsp_setzero_v2r8();
 178         fiz0             = _fjsp_setzero_v2r8();
 179         fix1             = _fjsp_setzero_v2r8();
 180         fiy1             = _fjsp_setzero_v2r8();
 181         fiz1             = _fjsp_setzero_v2r8();
 182         fix2             = _fjsp_setzero_v2r8();
 183         fiy2             = _fjsp_setzero_v2r8();
 184         fiz2             = _fjsp_setzero_v2r8();
 185
 186         /* Reset potential sums */
 187         velecsum         = _fjsp_setzero_v2r8();
 188         vvdwsum          = _fjsp_setzero_v2r8();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             j_coord_offsetA  = DIM*jnrA;
 198             j_coord_offsetB  = DIM*jnrB;
 199
 200             /* load j atom coordinates */
 201             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                               &jx0,&jy0,&jz0);
 203
 204             /* Calculate displacement vector */
 205             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 206             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 207             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 208             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 209             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 210             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 211             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 212             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 213             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 214
 215             /* Calculate squared distance and things based on it */
 216             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 217             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 218             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 219
 220             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 221             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 222             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 223
 224             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 225             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 226             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 227
 228             /* Load parameters for j particles */
 229             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 230             vdwjidx0A        = 2*vdwtype[jnrA+0];
 231             vdwjidx0B        = 2*vdwtype[jnrB+0];
 232
 233             fjx0             = _fjsp_setzero_v2r8();
 234             fjy0             = _fjsp_setzero_v2r8();
 235             fjz0             = _fjsp_setzero_v2r8();
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 242             {
 243
 244             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 245
 246             /* Compute parameters for interactions between i and j atoms */
 247             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 248             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 249                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 250
 251             /* REACTION-FIELD ELECTROSTATICS */
 252             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 253             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 254
 255             /* LENNARD-JONES DISPERSION/REPULSION */
 256
 257             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 258             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 259             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 260             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 261             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 262
 263             d                = _fjsp_sub_v2r8(r00,rswitch);
 264             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 265             d2               = _fjsp_mul_v2r8(d,d);
 266             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 267
 268             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 269
 270             /* Evaluate switch function */
 271             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 272             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 273             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 274             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 278             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 279             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 280             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 281
 282             fscal            = _fjsp_add_v2r8(felec,fvdw);
 283
 284             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 285
 286             /* Update vectorial force */
 287             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 288             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 289             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 290
 291             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 292             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 293             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 294
 295             }
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 302             {
 303
 304             /* Compute parameters for interactions between i and j atoms */
 305             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 306
 307             /* REACTION-FIELD ELECTROSTATICS */
 308             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 309             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 310
 311             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 312
 313             /* Update potential sum for this i atom from the interaction with this j atom. */
 314             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 315             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 316
 317             fscal            = felec;
 318
 319             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 320
 321             /* Update vectorial force */
 322             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 323             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 324             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 325
 326             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 327             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 328             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 329
 330             }
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 337             {
 338
 339             /* Compute parameters for interactions between i and j atoms */
 340             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 344             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 345
 346             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 350             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 355
 356             /* Update vectorial force */
 357             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 358             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 359             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 360
 361             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 362             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 363             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 364
 365             }
 366
 367             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 368
 369             /* Inner loop uses 154 flops */
 370         }
 371
 372         if(jidx<j_index_end)
 373         {
 374
 375             jnrA             = jjnr[jidx];
 376             j_coord_offsetA  = DIM*jnrA;
 377
 378             /* load j atom coordinates */
 379             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 380                                               &jx0,&jy0,&jz0);
 381
 382             /* Calculate displacement vector */
 383             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 384             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 385             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 386             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 387             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 388             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 389             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 390             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 391             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 392
 393             /* Calculate squared distance and things based on it */
 394             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 395             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 396             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 397
 398             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 399             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 400             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 401
 402             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 403             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 404             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 405
 406             /* Load parameters for j particles */
 407             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 408             vdwjidx0A        = 2*vdwtype[jnrA+0];
 409
 410             fjx0             = _fjsp_setzero_v2r8();
 411             fjy0             = _fjsp_setzero_v2r8();
 412             fjz0             = _fjsp_setzero_v2r8();
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 419             {
 420
 421             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 425             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 429             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 430
 431             /* LENNARD-JONES DISPERSION/REPULSION */
 432
 433             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 434             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 435             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 436             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 437             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 438
 439             d                = _fjsp_sub_v2r8(r00,rswitch);
 440             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 441             d2               = _fjsp_mul_v2r8(d,d);
 442             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 443
 444             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 445
 446             /* Evaluate switch function */
 447             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 448             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 449             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 450             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 454             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 455             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 456             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 457             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 458             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 459
 460             fscal            = _fjsp_add_v2r8(felec,fvdw);
 461
 462             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 463
 464             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 465
 466             /* Update vectorial force */
 467             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 468             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 469             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 470
 471             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 472             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 473             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 482             {
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 489             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 490
 491             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 492
 493             /* Update potential sum for this i atom from the interaction with this j atom. */
 494             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 495             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 496             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 501
 502             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 503
 504             /* Update vectorial force */
 505             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 506             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 507             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 508
 509             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 510             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 511             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 512
 513             }
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 520             {
 521
 522             /* Compute parameters for interactions between i and j atoms */
 523             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 524
 525             /* REACTION-FIELD ELECTROSTATICS */
 526             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 527             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 528
 529             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 533             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 534             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 535
 536             fscal            = felec;
 537
 538             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 539
 540             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 541
 542             /* Update vectorial force */
 543             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 544             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 545             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 546
 547             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 548             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 549             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 550
 551             }
 552
 553             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 554
 555             /* Inner loop uses 154 flops */
 556         }
 557
 558         /* End of innermost loop */
 559
 560         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 561                                               f+i_coord_offset,fshift+i_shift_offset);
 562
 563         ggid                        = gid[iidx];
 564         /* Update potential energies */
 565         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 566         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 567
 568         /* Increment number of inner iterations */
 569         inneriter                  += j_index_end - j_index_start;
 570
 571         /* Outer loop uses 20 flops */
 572     }
 573
 574     /* Increment number of outer iterations */
 575     outeriter        += nri;
 576
 577     /* Update outer/inner flops */
 578
 579     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
 580 }
 581 /*
 582  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
 583  * Electrostatics interaction: ReactionField
 584  * VdW interaction:            LennardJones
 585  * Geometry:                   Water3-Particle
 586  * Calculate force/pot:        Force
 587  */
 588 void
 589 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
 590                     (t_nblist                    * gmx_restrict       nlist,
 591                      rvec                        * gmx_restrict          xx,
 592                      rvec                        * gmx_restrict          ff,
 593                      t_forcerec                  * gmx_restrict          fr,
 594                      t_mdatoms                   * gmx_restrict     mdatoms,
 595                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 596                      t_nrnb                      * gmx_restrict        nrnb)
 597 {
 598     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 599      * just 0 for non-waters.
 600      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 601      * jnr indices corresponding to data put in the four positions in the SIMD register.
 602      */
 603     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 604     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 605     int              jnrA,jnrB;
 606     int              j_coord_offsetA,j_coord_offsetB;
 607     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 608     real             rcutoff_scalar;
 609     real             *shiftvec,*fshift,*x,*f;
 610     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 611     int              vdwioffset0;
 612     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 613     int              vdwioffset1;
 614     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 615     int              vdwioffset2;
 616     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 617     int              vdwjidx0A,vdwjidx0B;
 618     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 619     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 620     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 621     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 622     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 623     real             *charge;
 624     int              nvdwtype;
 625     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 626     int              *vdwtype;
 627     real             *vdwparam;
 628     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 629     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 630     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 631     real             rswitch_scalar,d_scalar;
 632     _fjsp_v2r8       itab_tmp;
 633     _fjsp_v2r8       dummy_mask,cutoff_mask;
 634     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 635     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 636     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 637
 638     x                = xx[0];
 639     f                = ff[0];
 640
 641     nri              = nlist->nri;
 642     iinr             = nlist->iinr;
 643     jindex           = nlist->jindex;
 644     jjnr             = nlist->jjnr;
 645     shiftidx         = nlist->shift;
 646     gid              = nlist->gid;
 647     shiftvec         = fr->shift_vec[0];
 648     fshift           = fr->fshift[0];
 649     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 650     charge           = mdatoms->chargeA;
 651     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 652     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 653     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 654     nvdwtype         = fr->ntype;
 655     vdwparam         = fr->nbfp;
 656     vdwtype          = mdatoms->typeA;
 657
 658     /* Setup water-specific parameters */
 659     inr              = nlist->iinr[0];
 660     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 661     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 662     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 663     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 664
 665     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 666     rcutoff_scalar   = fr->rcoulomb;
 667     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 668     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 669
 670     rswitch_scalar   = fr->rvdw_switch;
 671     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 672     /* Setup switch parameters */
 673     d_scalar         = rcutoff_scalar-rswitch_scalar;
 674     d                = gmx_fjsp_set1_v2r8(d_scalar);
 675     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 676     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 677     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 678     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 679     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 680     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 681
 682     /* Avoid stupid compiler warnings */
 683     jnrA = jnrB = 0;
 684     j_coord_offsetA = 0;
 685     j_coord_offsetB = 0;
 686
 687     outeriter        = 0;
 688     inneriter        = 0;
 689
 690     /* Start outer loop over neighborlists */
 691     for(iidx=0; iidx<nri; iidx++)
 692     {
 693         /* Load shift vector for this list */
 694         i_shift_offset   = DIM*shiftidx[iidx];
 695
 696         /* Load limits for loop over neighbors */
 697         j_index_start    = jindex[iidx];
 698         j_index_end      = jindex[iidx+1];
 699
 700         /* Get outer coordinate index */
 701         inr              = iinr[iidx];
 702         i_coord_offset   = DIM*inr;
 703
 704         /* Load i particle coords and add shift vector */
 705         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 706                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 707
 708         fix0             = _fjsp_setzero_v2r8();
 709         fiy0             = _fjsp_setzero_v2r8();
 710         fiz0             = _fjsp_setzero_v2r8();
 711         fix1             = _fjsp_setzero_v2r8();
 712         fiy1             = _fjsp_setzero_v2r8();
 713         fiz1             = _fjsp_setzero_v2r8();
 714         fix2             = _fjsp_setzero_v2r8();
 715         fiy2             = _fjsp_setzero_v2r8();
 716         fiz2             = _fjsp_setzero_v2r8();
 717
 718         /* Start inner kernel loop */
 719         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 720         {
 721
 722             /* Get j neighbor index, and coordinate index */
 723             jnrA             = jjnr[jidx];
 724             jnrB             = jjnr[jidx+1];
 725             j_coord_offsetA  = DIM*jnrA;
 726             j_coord_offsetB  = DIM*jnrB;
 727
 728             /* load j atom coordinates */
 729             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 730                                               &jx0,&jy0,&jz0);
 731
 732             /* Calculate displacement vector */
 733             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 734             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 735             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 736             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 737             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 738             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 739             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 740             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 741             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 742
 743             /* Calculate squared distance and things based on it */
 744             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 745             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 746             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 747
 748             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 749             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 750             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 751
 752             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 753             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 754             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 755
 756             /* Load parameters for j particles */
 757             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 758             vdwjidx0A        = 2*vdwtype[jnrA+0];
 759             vdwjidx0B        = 2*vdwtype[jnrB+0];
 760
 761             fjx0             = _fjsp_setzero_v2r8();
 762             fjy0             = _fjsp_setzero_v2r8();
 763             fjz0             = _fjsp_setzero_v2r8();
 764
 765             /**************************
 766              * CALCULATE INTERACTIONS *
 767              **************************/
 768
 769             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 770             {
 771
 772             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 773
 774             /* Compute parameters for interactions between i and j atoms */
 775             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 776             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 777                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 781
 782             /* LENNARD-JONES DISPERSION/REPULSION */
 783
 784             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 785             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 786             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 787             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 788             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 789
 790             d                = _fjsp_sub_v2r8(r00,rswitch);
 791             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 792             d2               = _fjsp_mul_v2r8(d,d);
 793             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 794
 795             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 796
 797             /* Evaluate switch function */
 798             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 799             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 800             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 801
 802             fscal            = _fjsp_add_v2r8(felec,fvdw);
 803
 804             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 805
 806             /* Update vectorial force */
 807             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 808             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 809             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 810
 811             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 812             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 813             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 814
 815             }
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 822             {
 823
 824             /* Compute parameters for interactions between i and j atoms */
 825             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 826
 827             /* REACTION-FIELD ELECTROSTATICS */
 828             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 829
 830             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 831
 832             fscal            = felec;
 833
 834             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 835
 836             /* Update vectorial force */
 837             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 838             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 839             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 840
 841             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 842             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 843             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 844
 845             }
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 852             {
 853
 854             /* Compute parameters for interactions between i and j atoms */
 855             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 856
 857             /* REACTION-FIELD ELECTROSTATICS */
 858             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 859
 860             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 861
 862             fscal            = felec;
 863
 864             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 865
 866             /* Update vectorial force */
 867             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 868             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 869             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 870
 871             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 872             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 873             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 874
 875             }
 876
 877             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 878
 879             /* Inner loop uses 133 flops */
 880         }
 881
 882         if(jidx<j_index_end)
 883         {
 884
 885             jnrA             = jjnr[jidx];
 886             j_coord_offsetA  = DIM*jnrA;
 887
 888             /* load j atom coordinates */
 889             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 890                                               &jx0,&jy0,&jz0);
 891
 892             /* Calculate displacement vector */
 893             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 894             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 895             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 896             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 897             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 898             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 899             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 900             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 901             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 902
 903             /* Calculate squared distance and things based on it */
 904             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 905             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 906             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 907
 908             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 909             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 910             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 911
 912             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 913             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 914             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 915
 916             /* Load parameters for j particles */
 917             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 918             vdwjidx0A        = 2*vdwtype[jnrA+0];
 919
 920             fjx0             = _fjsp_setzero_v2r8();
 921             fjy0             = _fjsp_setzero_v2r8();
 922             fjz0             = _fjsp_setzero_v2r8();
 923
 924             /**************************
 925              * CALCULATE INTERACTIONS *
 926              **************************/
 927
 928             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 929             {
 930
 931             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 932
 933             /* Compute parameters for interactions between i and j atoms */
 934             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 935             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 936
 937             /* REACTION-FIELD ELECTROSTATICS */
 938             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 939
 940             /* LENNARD-JONES DISPERSION/REPULSION */
 941
 942             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 943             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 944             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 945             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 946             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 947
 948             d                = _fjsp_sub_v2r8(r00,rswitch);
 949             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 950             d2               = _fjsp_mul_v2r8(d,d);
 951             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 952
 953             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 954
 955             /* Evaluate switch function */
 956             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 957             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 958             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 959
 960             fscal            = _fjsp_add_v2r8(felec,fvdw);
 961
 962             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 963
 964             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 965
 966             /* Update vectorial force */
 967             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 968             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 969             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 970
 971             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 972             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 973             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 974
 975             }
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 982             {
 983
 984             /* Compute parameters for interactions between i and j atoms */
 985             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 986
 987             /* REACTION-FIELD ELECTROSTATICS */
 988             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 989
 990             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 991
 992             fscal            = felec;
 993
 994             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 995
 996             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 997
 998             /* Update vectorial force */
 999             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1000             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1001             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1002
1003             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1004             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1005             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1006
1007             }
1008
1009             /**************************
1010              * CALCULATE INTERACTIONS *
1011              **************************/
1012
1013             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1014             {
1015
1016             /* Compute parameters for interactions between i and j atoms */
1017             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1018
1019             /* REACTION-FIELD ELECTROSTATICS */
1020             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1021
1022             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1023
1024             fscal            = felec;
1025
1026             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1027
1028             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1029
1030             /* Update vectorial force */
1031             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1032             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1033             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1034
1035             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1036             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1037             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1038
1039             }
1040
1041             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1042
1043             /* Inner loop uses 133 flops */
1044         }
1045
1046         /* End of innermost loop */
1047
1048         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1049                                               f+i_coord_offset,fshift+i_shift_offset);
1050
1051         /* Increment number of inner iterations */
1052         inneriter                  += j_index_end - j_index_start;
1053
1054         /* Outer loop uses 18 flops */
1055     }
1056
1057     /* Increment number of outer iterations */
1058     outeriter        += nri;
1059
1060     /* Update outer/inner flops */
1061
1062     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*133);
1063 }