src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSw_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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  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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  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_ElecEwSw_VdwLJSw_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSw_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       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 104     real             *ewtab;
 105     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 106     real             rswitch_scalar,d_scalar;
 107     _fjsp_v2r8       itab_tmp;
 108     _fjsp_v2r8       dummy_mask,cutoff_mask;
 109     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 110     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 111     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 112
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 131     ewtab            = fr->ic->tabq_coul_FDV0;
 132     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 133     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 138     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 139     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 143     rcutoff_scalar   = fr->rcoulomb;
 144     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 145     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 146
 147     rswitch_scalar   = fr->rcoulomb_switch;
 148     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 149     /* Setup switch parameters */
 150     d_scalar         = rcutoff_scalar-rswitch_scalar;
 151     d                = gmx_fjsp_set1_v2r8(d_scalar);
 152     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 153     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 154     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 155     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 156     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 157     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 184
 185         fix0             = _fjsp_setzero_v2r8();
 186         fiy0             = _fjsp_setzero_v2r8();
 187         fiz0             = _fjsp_setzero_v2r8();
 188         fix1             = _fjsp_setzero_v2r8();
 189         fiy1             = _fjsp_setzero_v2r8();
 190         fiz1             = _fjsp_setzero_v2r8();
 191         fix2             = _fjsp_setzero_v2r8();
 192         fiy2             = _fjsp_setzero_v2r8();
 193         fiz2             = _fjsp_setzero_v2r8();
 194         fix3             = _fjsp_setzero_v2r8();
 195         fiy3             = _fjsp_setzero_v2r8();
 196         fiz3             = _fjsp_setzero_v2r8();
 197
 198         /* Reset potential sums */
 199         velecsum         = _fjsp_setzero_v2r8();
 200         vvdwsum          = _fjsp_setzero_v2r8();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211
 212             /* load j atom coordinates */
 213             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                               &jx0,&jy0,&jz0);
 215
 216             /* Calculate displacement vector */
 217             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 218             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 219             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 220             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 221             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 222             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 223             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 224             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 225             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 226             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 227             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 228             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 229
 230             /* Calculate squared distance and things based on it */
 231             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 232             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 233             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 234             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 235
 236             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 237             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 238             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 239             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 240
 241             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 242             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 243             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 244             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 245
 246             /* Load parameters for j particles */
 247             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 248             vdwjidx0A        = 2*vdwtype[jnrA+0];
 249             vdwjidx0B        = 2*vdwtype[jnrB+0];
 250
 251             fjx0             = _fjsp_setzero_v2r8();
 252             fjy0             = _fjsp_setzero_v2r8();
 253             fjz0             = _fjsp_setzero_v2r8();
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 260             {
 261
 262             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 266                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 267
 268             /* LENNARD-JONES DISPERSION/REPULSION */
 269
 270             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 271             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 272             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 273             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 274             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 275
 276             d                = _fjsp_sub_v2r8(r00,rswitch);
 277             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 278             d2               = _fjsp_mul_v2r8(d,d);
 279             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 280
 281             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 282
 283             /* Evaluate switch function */
 284             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 285             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 286             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 287             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 291             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 292
 293             fscal            = fvdw;
 294
 295             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 296
 297             /* Update vectorial force */
 298             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 299             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 300             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 301
 302             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 303             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 304             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 305
 306             }
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 313             {
 314
 315             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 316
 317             /* Compute parameters for interactions between i and j atoms */
 318             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 324             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 325             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 326             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 327
 328             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 329             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 330             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 331             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 332             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 333             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 334             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 335             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 336             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 337             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 338
 339             d                = _fjsp_sub_v2r8(r10,rswitch);
 340             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 341             d2               = _fjsp_mul_v2r8(d,d);
 342             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 343
 344             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 345
 346             /* Evaluate switch function */
 347             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 348             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
 349             velec            = _fjsp_mul_v2r8(velec,sw);
 350             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 351
 352             /* Update potential sum for this i atom from the interaction with this j atom. */
 353             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 354             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 359
 360             /* Update vectorial force */
 361             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 362             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 363             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 364
 365             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 366             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 367             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 368
 369             }
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 376             {
 377
 378             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 379
 380             /* Compute parameters for interactions between i and j atoms */
 381             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 382
 383             /* EWALD ELECTROSTATICS */
 384
 385             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 386             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 387             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 388             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 389             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 390
 391             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 392             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 393             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 394             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 395             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 396             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 397             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 398             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 399             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 400             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 401
 402             d                = _fjsp_sub_v2r8(r20,rswitch);
 403             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 404             d2               = _fjsp_mul_v2r8(d,d);
 405             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 406
 407             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 408
 409             /* Evaluate switch function */
 410             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 411             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
 412             velec            = _fjsp_mul_v2r8(velec,sw);
 413             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 417             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 422
 423             /* Update vectorial force */
 424             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 425             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 426             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 427
 428             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 429             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 430             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 431
 432             }
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 439             {
 440
 441             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 445
 446             /* EWALD ELECTROSTATICS */
 447
 448             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 449             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 450             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 451             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 452             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 453
 454             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 455             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 456             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 457             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 458             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 459             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 460             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 461             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 462             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 463             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 464
 465             d                = _fjsp_sub_v2r8(r30,rswitch);
 466             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 467             d2               = _fjsp_mul_v2r8(d,d);
 468             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 469
 470             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 471
 472             /* Evaluate switch function */
 473             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 474             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
 475             velec            = _fjsp_mul_v2r8(velec,sw);
 476             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 480             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 481
 482             fscal            = felec;
 483
 484             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 485
 486             /* Update vectorial force */
 487             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 488             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 489             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 490
 491             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 492             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 493             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 494
 495             }
 496
 497             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 498
 499             /* Inner loop uses 269 flops */
 500         }
 501
 502         if(jidx<j_index_end)
 503         {
 504
 505             jnrA             = jjnr[jidx];
 506             j_coord_offsetA  = DIM*jnrA;
 507
 508             /* load j atom coordinates */
 509             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 510                                               &jx0,&jy0,&jz0);
 511
 512             /* Calculate displacement vector */
 513             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 514             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 515             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 516             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 517             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 518             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 519             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 520             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 521             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 522             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 523             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 524             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 525
 526             /* Calculate squared distance and things based on it */
 527             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 528             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 529             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 530             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 531
 532             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 533             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 534             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 535             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 536
 537             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 538             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 539             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 540             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 541
 542             /* Load parameters for j particles */
 543             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 544             vdwjidx0A        = 2*vdwtype[jnrA+0];
 545
 546             fjx0             = _fjsp_setzero_v2r8();
 547             fjy0             = _fjsp_setzero_v2r8();
 548             fjz0             = _fjsp_setzero_v2r8();
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 555             {
 556
 557             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 558
 559             /* Compute parameters for interactions between i and j atoms */
 560             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 561
 562             /* LENNARD-JONES DISPERSION/REPULSION */
 563
 564             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 565             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 566             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 567             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 568             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 569
 570             d                = _fjsp_sub_v2r8(r00,rswitch);
 571             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 572             d2               = _fjsp_mul_v2r8(d,d);
 573             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 574
 575             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 576
 577             /* Evaluate switch function */
 578             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 579             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 580             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 581             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 585             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 586             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 587
 588             fscal            = fvdw;
 589
 590             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 591
 592             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 593
 594             /* Update vectorial force */
 595             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 596             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 597             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 598
 599             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 600             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 601             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 602
 603             }
 604
 605             /**************************
 606              * CALCULATE INTERACTIONS *
 607              **************************/
 608
 609             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 610             {
 611
 612             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 613
 614             /* Compute parameters for interactions between i and j atoms */
 615             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 616
 617             /* EWALD ELECTROSTATICS */
 618
 619             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 620             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 621             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 622             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 623             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 624
 625             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 626             ewtabD           = _fjsp_setzero_v2r8();
 627             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 628             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 629             ewtabFn          = _fjsp_setzero_v2r8();
 630             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 631             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 632             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 633             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 634             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 635
 636             d                = _fjsp_sub_v2r8(r10,rswitch);
 637             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 638             d2               = _fjsp_mul_v2r8(d,d);
 639             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 640
 641             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 642
 643             /* Evaluate switch function */
 644             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 645             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
 646             velec            = _fjsp_mul_v2r8(velec,sw);
 647             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 648
 649             /* Update potential sum for this i atom from the interaction with this j atom. */
 650             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 651             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 652             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 657
 658             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 659
 660             /* Update vectorial force */
 661             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 662             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 663             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 664
 665             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 666             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 667             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 668
 669             }
 670
 671             /**************************
 672              * CALCULATE INTERACTIONS *
 673              **************************/
 674
 675             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 676             {
 677
 678             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 679
 680             /* Compute parameters for interactions between i and j atoms */
 681             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 682
 683             /* EWALD ELECTROSTATICS */
 684
 685             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 686             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 687             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 688             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 689             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 690
 691             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 692             ewtabD           = _fjsp_setzero_v2r8();
 693             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 694             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 695             ewtabFn          = _fjsp_setzero_v2r8();
 696             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 697             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 698             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 699             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 700             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 701
 702             d                = _fjsp_sub_v2r8(r20,rswitch);
 703             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 704             d2               = _fjsp_mul_v2r8(d,d);
 705             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 706
 707             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 708
 709             /* Evaluate switch function */
 710             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 711             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
 712             velec            = _fjsp_mul_v2r8(velec,sw);
 713             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 714
 715             /* Update potential sum for this i atom from the interaction with this j atom. */
 716             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 717             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 718             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 719
 720             fscal            = felec;
 721
 722             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 723
 724             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 725
 726             /* Update vectorial force */
 727             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 728             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 729             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 730
 731             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 732             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 733             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 734
 735             }
 736
 737             /**************************
 738              * CALCULATE INTERACTIONS *
 739              **************************/
 740
 741             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 742             {
 743
 744             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 745
 746             /* Compute parameters for interactions between i and j atoms */
 747             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 748
 749             /* EWALD ELECTROSTATICS */
 750
 751             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 752             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 753             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 754             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 755             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 756
 757             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 758             ewtabD           = _fjsp_setzero_v2r8();
 759             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 760             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 761             ewtabFn          = _fjsp_setzero_v2r8();
 762             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 763             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 764             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 765             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 766             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 767
 768             d                = _fjsp_sub_v2r8(r30,rswitch);
 769             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 770             d2               = _fjsp_mul_v2r8(d,d);
 771             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 772
 773             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 774
 775             /* Evaluate switch function */
 776             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 777             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
 778             velec            = _fjsp_mul_v2r8(velec,sw);
 779             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 780
 781             /* Update potential sum for this i atom from the interaction with this j atom. */
 782             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 783             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 784             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 785
 786             fscal            = felec;
 787
 788             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 789
 790             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 791
 792             /* Update vectorial force */
 793             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 794             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 795             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 796
 797             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 798             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 799             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 800
 801             }
 802
 803             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 804
 805             /* Inner loop uses 269 flops */
 806         }
 807
 808         /* End of innermost loop */
 809
 810         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 811                                               f+i_coord_offset,fshift+i_shift_offset);
 812
 813         ggid                        = gid[iidx];
 814         /* Update potential energies */
 815         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 816         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 817
 818         /* Increment number of inner iterations */
 819         inneriter                  += j_index_end - j_index_start;
 820
 821         /* Outer loop uses 26 flops */
 822     }
 823
 824     /* Increment number of outer iterations */
 825     outeriter        += nri;
 826
 827     /* Update outer/inner flops */
 828
 829     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*269);
 830 }
 831 /*
 832  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
 833  * Electrostatics interaction: Ewald
 834  * VdW interaction:            LennardJones
 835  * Geometry:                   Water4-Particle
 836  * Calculate force/pot:        Force
 837  */
 838 void
 839 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
 840                     (t_nblist * gmx_restrict                nlist,
 841                      rvec * gmx_restrict                    xx,
 842                      rvec * gmx_restrict                    ff,
 843                      t_forcerec * gmx_restrict              fr,
 844                      t_mdatoms * gmx_restrict               mdatoms,
 845                      nb_kernel_data_t * gmx_restrict        kernel_data,
 846                      t_nrnb * gmx_restrict                  nrnb)
 847 {
 848     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 849      * just 0 for non-waters.
 850      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 851      * jnr indices corresponding to data put in the four positions in the SIMD register.
 852      */
 853     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 854     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 855     int              jnrA,jnrB;
 856     int              j_coord_offsetA,j_coord_offsetB;
 857     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 858     real             rcutoff_scalar;
 859     real             *shiftvec,*fshift,*x,*f;
 860     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 861     int              vdwioffset0;
 862     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 863     int              vdwioffset1;
 864     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 865     int              vdwioffset2;
 866     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 867     int              vdwioffset3;
 868     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 869     int              vdwjidx0A,vdwjidx0B;
 870     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 871     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 872     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 873     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 874     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 875     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 876     real             *charge;
 877     int              nvdwtype;
 878     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 879     int              *vdwtype;
 880     real             *vdwparam;
 881     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 882     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 883     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 884     real             *ewtab;
 885     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 886     real             rswitch_scalar,d_scalar;
 887     _fjsp_v2r8       itab_tmp;
 888     _fjsp_v2r8       dummy_mask,cutoff_mask;
 889     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 890     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 891     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 892
 893     x                = xx[0];
 894     f                = ff[0];
 895
 896     nri              = nlist->nri;
 897     iinr             = nlist->iinr;
 898     jindex           = nlist->jindex;
 899     jjnr             = nlist->jjnr;
 900     shiftidx         = nlist->shift;
 901     gid              = nlist->gid;
 902     shiftvec         = fr->shift_vec[0];
 903     fshift           = fr->fshift[0];
 904     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 905     charge           = mdatoms->chargeA;
 906     nvdwtype         = fr->ntype;
 907     vdwparam         = fr->nbfp;
 908     vdwtype          = mdatoms->typeA;
 909
 910     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 911     ewtab            = fr->ic->tabq_coul_FDV0;
 912     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 913     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 914
 915     /* Setup water-specific parameters */
 916     inr              = nlist->iinr[0];
 917     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 918     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 919     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 920     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 921
 922     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 923     rcutoff_scalar   = fr->rcoulomb;
 924     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 925     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 926
 927     rswitch_scalar   = fr->rcoulomb_switch;
 928     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 929     /* Setup switch parameters */
 930     d_scalar         = rcutoff_scalar-rswitch_scalar;
 931     d                = gmx_fjsp_set1_v2r8(d_scalar);
 932     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 933     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 934     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 935     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 936     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 937     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 938
 939     /* Avoid stupid compiler warnings */
 940     jnrA = jnrB = 0;
 941     j_coord_offsetA = 0;
 942     j_coord_offsetB = 0;
 943
 944     outeriter        = 0;
 945     inneriter        = 0;
 946
 947     /* Start outer loop over neighborlists */
 948     for(iidx=0; iidx<nri; iidx++)
 949     {
 950         /* Load shift vector for this list */
 951         i_shift_offset   = DIM*shiftidx[iidx];
 952
 953         /* Load limits for loop over neighbors */
 954         j_index_start    = jindex[iidx];
 955         j_index_end      = jindex[iidx+1];
 956
 957         /* Get outer coordinate index */
 958         inr              = iinr[iidx];
 959         i_coord_offset   = DIM*inr;
 960
 961         /* Load i particle coords and add shift vector */
 962         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 963                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 964
 965         fix0             = _fjsp_setzero_v2r8();
 966         fiy0             = _fjsp_setzero_v2r8();
 967         fiz0             = _fjsp_setzero_v2r8();
 968         fix1             = _fjsp_setzero_v2r8();
 969         fiy1             = _fjsp_setzero_v2r8();
 970         fiz1             = _fjsp_setzero_v2r8();
 971         fix2             = _fjsp_setzero_v2r8();
 972         fiy2             = _fjsp_setzero_v2r8();
 973         fiz2             = _fjsp_setzero_v2r8();
 974         fix3             = _fjsp_setzero_v2r8();
 975         fiy3             = _fjsp_setzero_v2r8();
 976         fiz3             = _fjsp_setzero_v2r8();
 977
 978         /* Start inner kernel loop */
 979         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 980         {
 981
 982             /* Get j neighbor index, and coordinate index */
 983             jnrA             = jjnr[jidx];
 984             jnrB             = jjnr[jidx+1];
 985             j_coord_offsetA  = DIM*jnrA;
 986             j_coord_offsetB  = DIM*jnrB;
 987
 988             /* load j atom coordinates */
 989             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 990                                               &jx0,&jy0,&jz0);
 991
 992             /* Calculate displacement vector */
 993             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 994             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 995             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 996             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 997             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 998             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 999             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1000             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1001             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1002             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1003             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1004             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1005
1006             /* Calculate squared distance and things based on it */
1007             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1008             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1009             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1010             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1011
1012             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1013             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1014             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1015             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1016
1017             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1018             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1019             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1020             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1021
1022             /* Load parameters for j particles */
1023             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
1024             vdwjidx0A        = 2*vdwtype[jnrA+0];
1025             vdwjidx0B        = 2*vdwtype[jnrB+0];
1026
1027             fjx0             = _fjsp_setzero_v2r8();
1028             fjy0             = _fjsp_setzero_v2r8();
1029             fjz0             = _fjsp_setzero_v2r8();
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1036             {
1037
1038             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1039
1040             /* Compute parameters for interactions between i and j atoms */
1041             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1042                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1043
1044             /* LENNARD-JONES DISPERSION/REPULSION */
1045
1046             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1047             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1048             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1049             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1050             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1051
1052             d                = _fjsp_sub_v2r8(r00,rswitch);
1053             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1054             d2               = _fjsp_mul_v2r8(d,d);
1055             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1056
1057             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1058
1059             /* Evaluate switch function */
1060             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1061             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1062             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1063
1064             fscal            = fvdw;
1065
1066             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1067
1068             /* Update vectorial force */
1069             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1070             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1071             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1072
1073             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1074             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1075             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1076
1077             }
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1084             {
1085
1086             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1087
1088             /* Compute parameters for interactions between i and j atoms */
1089             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1090
1091             /* EWALD ELECTROSTATICS */
1092
1093             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1094             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1095             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1096             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1097             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1098
1099             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1100             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1101             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1102             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1103             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1104             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1105             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1106             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1107             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1108             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1109
1110             d                = _fjsp_sub_v2r8(r10,rswitch);
1111             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1112             d2               = _fjsp_mul_v2r8(d,d);
1113             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1114
1115             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1116
1117             /* Evaluate switch function */
1118             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1119             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1120             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1121
1122             fscal            = felec;
1123
1124             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1125
1126             /* Update vectorial force */
1127             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1128             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1129             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1130
1131             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1132             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1133             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1134
1135             }
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1142             {
1143
1144             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1145
1146             /* Compute parameters for interactions between i and j atoms */
1147             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1148
1149             /* EWALD ELECTROSTATICS */
1150
1151             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1152             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1153             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1154             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1155             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1156
1157             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1158             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1159             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1160             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1161             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1162             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1163             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1164             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1165             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1166             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1167
1168             d                = _fjsp_sub_v2r8(r20,rswitch);
1169             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1170             d2               = _fjsp_mul_v2r8(d,d);
1171             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1172
1173             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1174
1175             /* Evaluate switch function */
1176             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1177             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1178             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1179
1180             fscal            = felec;
1181
1182             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1183
1184             /* Update vectorial force */
1185             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1186             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1187             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1188
1189             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1190             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1191             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1192
1193             }
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1200             {
1201
1202             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1203
1204             /* Compute parameters for interactions between i and j atoms */
1205             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1206
1207             /* EWALD ELECTROSTATICS */
1208
1209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1211             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1212             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1213             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1214
1215             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1216             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1217             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1218             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1219             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1220             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1221             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1222             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1223             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
1224             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1225
1226             d                = _fjsp_sub_v2r8(r30,rswitch);
1227             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1228             d2               = _fjsp_mul_v2r8(d,d);
1229             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1230
1231             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1232
1233             /* Evaluate switch function */
1234             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1235             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
1236             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1237
1238             fscal            = felec;
1239
1240             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1241
1242             /* Update vectorial force */
1243             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1244             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1245             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1246
1247             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1248             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1249             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1250
1251             }
1252
1253             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1254
1255             /* Inner loop uses 257 flops */
1256         }
1257
1258         if(jidx<j_index_end)
1259         {
1260
1261             jnrA             = jjnr[jidx];
1262             j_coord_offsetA  = DIM*jnrA;
1263
1264             /* load j atom coordinates */
1265             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1266                                               &jx0,&jy0,&jz0);
1267
1268             /* Calculate displacement vector */
1269             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1270             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1271             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1272             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1273             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1274             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1275             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1276             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1277             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1278             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1279             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1280             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1281
1282             /* Calculate squared distance and things based on it */
1283             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1284             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1285             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1286             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1287
1288             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1289             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1290             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1291             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1292
1293             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1294             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1295             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1296             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1297
1298             /* Load parameters for j particles */
1299             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1300             vdwjidx0A        = 2*vdwtype[jnrA+0];
1301
1302             fjx0             = _fjsp_setzero_v2r8();
1303             fjy0             = _fjsp_setzero_v2r8();
1304             fjz0             = _fjsp_setzero_v2r8();
1305
1306             /**************************
1307              * CALCULATE INTERACTIONS *
1308              **************************/
1309
1310             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1311             {
1312
1313             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1314
1315             /* Compute parameters for interactions between i and j atoms */
1316             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1317
1318             /* LENNARD-JONES DISPERSION/REPULSION */
1319
1320             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1321             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1322             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1323             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1324             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1325
1326             d                = _fjsp_sub_v2r8(r00,rswitch);
1327             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1328             d2               = _fjsp_mul_v2r8(d,d);
1329             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1330
1331             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1332
1333             /* Evaluate switch function */
1334             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1335             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1336             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1337
1338             fscal            = fvdw;
1339
1340             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1341
1342             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1343
1344             /* Update vectorial force */
1345             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1346             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1347             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1348
1349             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1350             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1351             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1352
1353             }
1354
1355             /**************************
1356              * CALCULATE INTERACTIONS *
1357              **************************/
1358
1359             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1360             {
1361
1362             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1363
1364             /* Compute parameters for interactions between i and j atoms */
1365             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1366
1367             /* EWALD ELECTROSTATICS */
1368
1369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1370             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1371             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1372             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1373             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1374
1375             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1376             ewtabD           = _fjsp_setzero_v2r8();
1377             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1378             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1379             ewtabFn          = _fjsp_setzero_v2r8();
1380             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1381             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1382             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1383             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1384             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1385
1386             d                = _fjsp_sub_v2r8(r10,rswitch);
1387             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1388             d2               = _fjsp_mul_v2r8(d,d);
1389             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1390
1391             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1392
1393             /* Evaluate switch function */
1394             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1395             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1396             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1397
1398             fscal            = felec;
1399
1400             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1401
1402             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1403
1404             /* Update vectorial force */
1405             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1406             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1407             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1408
1409             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1410             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1411             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1412
1413             }
1414
1415             /**************************
1416              * CALCULATE INTERACTIONS *
1417              **************************/
1418
1419             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1420             {
1421
1422             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1423
1424             /* Compute parameters for interactions between i and j atoms */
1425             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1426
1427             /* EWALD ELECTROSTATICS */
1428
1429             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1430             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1431             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1432             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1433             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1434
1435             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1436             ewtabD           = _fjsp_setzero_v2r8();
1437             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1438             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1439             ewtabFn          = _fjsp_setzero_v2r8();
1440             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1441             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1442             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1443             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1444             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1445
1446             d                = _fjsp_sub_v2r8(r20,rswitch);
1447             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1448             d2               = _fjsp_mul_v2r8(d,d);
1449             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1450
1451             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1452
1453             /* Evaluate switch function */
1454             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1455             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1456             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1457
1458             fscal            = felec;
1459
1460             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1461
1462             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1463
1464             /* Update vectorial force */
1465             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1466             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1467             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1468
1469             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1470             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1471             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1472
1473             }
1474
1475             /**************************
1476              * CALCULATE INTERACTIONS *
1477              **************************/
1478
1479             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1480             {
1481
1482             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1483
1484             /* Compute parameters for interactions between i and j atoms */
1485             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1486
1487             /* EWALD ELECTROSTATICS */
1488
1489             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1490             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1491             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1492             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1493             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1494
1495             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1496             ewtabD           = _fjsp_setzero_v2r8();
1497             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1498             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1499             ewtabFn          = _fjsp_setzero_v2r8();
1500             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1501             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1502             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1503             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
1504             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1505
1506             d                = _fjsp_sub_v2r8(r30,rswitch);
1507             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1508             d2               = _fjsp_mul_v2r8(d,d);
1509             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1510
1511             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1512
1513             /* Evaluate switch function */
1514             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1515             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
1516             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1517
1518             fscal            = felec;
1519
1520             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1521
1522             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1523
1524             /* Update vectorial force */
1525             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1526             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1527             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1528
1529             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1530             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1531             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1532
1533             }
1534
1535             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1536
1537             /* Inner loop uses 257 flops */
1538         }
1539
1540         /* End of innermost loop */
1541
1542         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1543                                               f+i_coord_offset,fshift+i_shift_offset);
1544
1545         /* Increment number of inner iterations */
1546         inneriter                  += j_index_end - j_index_start;
1547
1548         /* Outer loop uses 24 flops */
1549     }
1550
1551     /* Increment number of outer iterations */
1552     outeriter        += nri;
1553
1554     /* Update outer/inner flops */
1555
1556     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*257);
1557 }