src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJEwSh_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
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  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LJEwald
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  99     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 100     _fjsp_v2r8           c6grid_00;
 101     _fjsp_v2r8           c6grid_10;
 102     _fjsp_v2r8           c6grid_20;
 103     real                 *vdwgridparam;
 104     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 105     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 106     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 107     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 108     real             *ewtab;
 109     _fjsp_v2r8       itab_tmp;
 110     _fjsp_v2r8       dummy_mask,cutoff_mask;
 111     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 112     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 113     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 114
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131     vdwgridparam     = fr->ljpme_c6grid;
 132     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 133     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 134     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 135
 136     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 137     ewtab            = fr->ic->tabq_coul_FDV0;
 138     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 139     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 144     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 145     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 149     rcutoff_scalar   = fr->rcoulomb;
 150     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 151     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 152
 153     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 154     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 155
 156     /* Avoid stupid compiler warnings */
 157     jnrA = jnrB = 0;
 158     j_coord_offsetA = 0;
 159     j_coord_offsetB = 0;
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     /* Start outer loop over neighborlists */
 165     for(iidx=0; iidx<nri; iidx++)
 166     {
 167         /* Load shift vector for this list */
 168         i_shift_offset   = DIM*shiftidx[iidx];
 169
 170         /* Load limits for loop over neighbors */
 171         j_index_start    = jindex[iidx];
 172         j_index_end      = jindex[iidx+1];
 173
 174         /* Get outer coordinate index */
 175         inr              = iinr[iidx];
 176         i_coord_offset   = DIM*inr;
 177
 178         /* Load i particle coords and add shift vector */
 179         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 180                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 181
 182         fix0             = _fjsp_setzero_v2r8();
 183         fiy0             = _fjsp_setzero_v2r8();
 184         fiz0             = _fjsp_setzero_v2r8();
 185         fix1             = _fjsp_setzero_v2r8();
 186         fiy1             = _fjsp_setzero_v2r8();
 187         fiz1             = _fjsp_setzero_v2r8();
 188         fix2             = _fjsp_setzero_v2r8();
 189         fiy2             = _fjsp_setzero_v2r8();
 190         fiz2             = _fjsp_setzero_v2r8();
 191
 192         /* Reset potential sums */
 193         velecsum         = _fjsp_setzero_v2r8();
 194         vvdwsum          = _fjsp_setzero_v2r8();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             j_coord_offsetA  = DIM*jnrA;
 204             j_coord_offsetB  = DIM*jnrB;
 205
 206             /* load j atom coordinates */
 207             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 208                                               &jx0,&jy0,&jz0);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 212             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 213             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 214             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 215             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 216             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 217             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 218             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 219             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 220
 221             /* Calculate squared distance and things based on it */
 222             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 223             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 224             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 225
 226             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 227             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 228             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 229
 230             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 231             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 232             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 233
 234             /* Load parameters for j particles */
 235             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 236             vdwjidx0A        = 2*vdwtype[jnrA+0];
 237             vdwjidx0B        = 2*vdwtype[jnrB+0];
 238
 239             fjx0             = _fjsp_setzero_v2r8();
 240             fjy0             = _fjsp_setzero_v2r8();
 241             fjz0             = _fjsp_setzero_v2r8();
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 248             {
 249
 250             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 254             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 255                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 256
 257             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 258                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 259
 260             /* EWALD ELECTROSTATICS */
 261
 262             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 263             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 264             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 265             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 266             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 267
 268             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 269             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 270             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 271             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 272             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 273             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 274             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 275             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 276             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 277             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 278
 279             /* Analytical LJ-PME */
 280             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 281             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 282             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 283             exponent         = gmx_simd_exp_d(ewcljrsq);
 284             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 285             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 286             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 287             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 288             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 289             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 290                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 291             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 292             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 293
 294             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 298             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 299             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 300             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 301
 302             fscal            = _fjsp_add_v2r8(felec,fvdw);
 303
 304             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 305
 306             /* Update vectorial force */
 307             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 308             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 309             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 310
 311             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 312             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 313             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 314
 315             }
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 322             {
 323
 324             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 325
 326             /* Compute parameters for interactions between i and j atoms */
 327             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 328
 329             /* EWALD ELECTROSTATICS */
 330
 331             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 332             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 333             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 334             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 335             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 336
 337             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 338             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 339             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 340             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 341             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 342             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 343             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 344             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 345             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 346             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 347
 348             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 352             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 353
 354             fscal            = felec;
 355
 356             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 357
 358             /* Update vectorial force */
 359             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 360             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 361             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 362
 363             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 364             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 365             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 366
 367             }
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 374             {
 375
 376             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 377
 378             /* Compute parameters for interactions between i and j atoms */
 379             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 380
 381             /* EWALD ELECTROSTATICS */
 382
 383             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 384             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 385             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 386             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 387             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 388
 389             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 390             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 391             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 392             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 393             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 394             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 395             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 396             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 397             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 398             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 399
 400             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 404             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 409
 410             /* Update vectorial force */
 411             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 412             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 413             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 414
 415             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 416             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 417             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 418
 419             }
 420
 421             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 422
 423             /* Inner loop uses 180 flops */
 424         }
 425
 426         if(jidx<j_index_end)
 427         {
 428
 429             jnrA             = jjnr[jidx];
 430             j_coord_offsetA  = DIM*jnrA;
 431
 432             /* load j atom coordinates */
 433             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 434                                               &jx0,&jy0,&jz0);
 435
 436             /* Calculate displacement vector */
 437             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 438             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 439             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 440             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 441             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 442             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 443             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 444             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 445             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 446
 447             /* Calculate squared distance and things based on it */
 448             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 449             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 450             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 451
 452             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 453             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 454             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 455
 456             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 457             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 458             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 459
 460             /* Load parameters for j particles */
 461             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 462             vdwjidx0A        = 2*vdwtype[jnrA+0];
 463
 464             fjx0             = _fjsp_setzero_v2r8();
 465             fjy0             = _fjsp_setzero_v2r8();
 466             fjz0             = _fjsp_setzero_v2r8();
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 473             {
 474
 475             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 476
 477             /* Compute parameters for interactions between i and j atoms */
 478             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 479             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 480                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 481
 482             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 483                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 484
 485             /* EWALD ELECTROSTATICS */
 486
 487             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 488             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 489             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 490             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 491             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 492
 493             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 494             ewtabD           = _fjsp_setzero_v2r8();
 495             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 496             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 497             ewtabFn          = _fjsp_setzero_v2r8();
 498             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 499             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 500             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 501             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 502             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 503
 504             /* Analytical LJ-PME */
 505             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 506             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 507             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 508             exponent         = gmx_simd_exp_d(ewcljrsq);
 509             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 510             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 511             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 512             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 513             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 514             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 515                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 516             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 517             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 518
 519             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 523             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 524             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 525             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 526             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 527             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 528
 529             fscal            = _fjsp_add_v2r8(felec,fvdw);
 530
 531             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 532
 533             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 534
 535             /* Update vectorial force */
 536             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 537             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 538             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 539
 540             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 541             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 542             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 543
 544             }
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 551             {
 552
 553             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 554
 555             /* Compute parameters for interactions between i and j atoms */
 556             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 557
 558             /* EWALD ELECTROSTATICS */
 559
 560             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 561             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 562             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 563             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 564             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 565
 566             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 567             ewtabD           = _fjsp_setzero_v2r8();
 568             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 569             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 570             ewtabFn          = _fjsp_setzero_v2r8();
 571             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 572             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 573             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 574             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 575             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 576
 577             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 578
 579             /* Update potential sum for this i atom from the interaction with this j atom. */
 580             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 581             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 582             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 583
 584             fscal            = felec;
 585
 586             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 587
 588             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 589
 590             /* Update vectorial force */
 591             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 592             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 593             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 594
 595             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 596             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 597             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 598
 599             }
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 606             {
 607
 608             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 609
 610             /* Compute parameters for interactions between i and j atoms */
 611             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 612
 613             /* EWALD ELECTROSTATICS */
 614
 615             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 616             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 617             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 618             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 619             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 620
 621             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 622             ewtabD           = _fjsp_setzero_v2r8();
 623             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 624             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 625             ewtabFn          = _fjsp_setzero_v2r8();
 626             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 627             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 628             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 629             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 630             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 631
 632             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 633
 634             /* Update potential sum for this i atom from the interaction with this j atom. */
 635             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 636             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 637             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 638
 639             fscal            = felec;
 640
 641             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 642
 643             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 644
 645             /* Update vectorial force */
 646             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 647             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 648             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 649
 650             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 651             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 652             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 653
 654             }
 655
 656             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 657
 658             /* Inner loop uses 180 flops */
 659         }
 660
 661         /* End of innermost loop */
 662
 663         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 664                                               f+i_coord_offset,fshift+i_shift_offset);
 665
 666         ggid                        = gid[iidx];
 667         /* Update potential energies */
 668         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 669         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 20 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*180);
 683 }
 684 /*
 685  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sparc64_hpc_ace_double
 686  * Electrostatics interaction: Ewald
 687  * VdW interaction:            LJEwald
 688  * Geometry:                   Water3-Particle
 689  * Calculate force/pot:        Force
 690  */
 691 void
 692 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sparc64_hpc_ace_double
 693                     (t_nblist                    * gmx_restrict       nlist,
 694                      rvec                        * gmx_restrict          xx,
 695                      rvec                        * gmx_restrict          ff,
 696                      t_forcerec                  * gmx_restrict          fr,
 697                      t_mdatoms                   * gmx_restrict     mdatoms,
 698                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 699                      t_nrnb                      * gmx_restrict        nrnb)
 700 {
 701     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 702      * just 0 for non-waters.
 703      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 704      * jnr indices corresponding to data put in the four positions in the SIMD register.
 705      */
 706     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 707     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 708     int              jnrA,jnrB;
 709     int              j_coord_offsetA,j_coord_offsetB;
 710     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 711     real             rcutoff_scalar;
 712     real             *shiftvec,*fshift,*x,*f;
 713     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 714     int              vdwioffset0;
 715     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 716     int              vdwioffset1;
 717     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 718     int              vdwioffset2;
 719     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 720     int              vdwjidx0A,vdwjidx0B;
 721     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 722     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 723     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 724     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 725     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 726     real             *charge;
 727     int              nvdwtype;
 728     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 729     int              *vdwtype;
 730     real             *vdwparam;
 731     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 732     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 733     _fjsp_v2r8           c6grid_00;
 734     _fjsp_v2r8           c6grid_10;
 735     _fjsp_v2r8           c6grid_20;
 736     real                 *vdwgridparam;
 737     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 738     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 739     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 740     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 741     real             *ewtab;
 742     _fjsp_v2r8       itab_tmp;
 743     _fjsp_v2r8       dummy_mask,cutoff_mask;
 744     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 745     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 746     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 747
 748     x                = xx[0];
 749     f                = ff[0];
 750
 751     nri              = nlist->nri;
 752     iinr             = nlist->iinr;
 753     jindex           = nlist->jindex;
 754     jjnr             = nlist->jjnr;
 755     shiftidx         = nlist->shift;
 756     gid              = nlist->gid;
 757     shiftvec         = fr->shift_vec[0];
 758     fshift           = fr->fshift[0];
 759     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 760     charge           = mdatoms->chargeA;
 761     nvdwtype         = fr->ntype;
 762     vdwparam         = fr->nbfp;
 763     vdwtype          = mdatoms->typeA;
 764     vdwgridparam     = fr->ljpme_c6grid;
 765     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 766     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 767     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 768
 769     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 770     ewtab            = fr->ic->tabq_coul_F;
 771     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 772     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 773
 774     /* Setup water-specific parameters */
 775     inr              = nlist->iinr[0];
 776     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 777     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 778     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 779     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 780
 781     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 782     rcutoff_scalar   = fr->rcoulomb;
 783     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 784     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 785
 786     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 787     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 788
 789     /* Avoid stupid compiler warnings */
 790     jnrA = jnrB = 0;
 791     j_coord_offsetA = 0;
 792     j_coord_offsetB = 0;
 793
 794     outeriter        = 0;
 795     inneriter        = 0;
 796
 797     /* Start outer loop over neighborlists */
 798     for(iidx=0; iidx<nri; iidx++)
 799     {
 800         /* Load shift vector for this list */
 801         i_shift_offset   = DIM*shiftidx[iidx];
 802
 803         /* Load limits for loop over neighbors */
 804         j_index_start    = jindex[iidx];
 805         j_index_end      = jindex[iidx+1];
 806
 807         /* Get outer coordinate index */
 808         inr              = iinr[iidx];
 809         i_coord_offset   = DIM*inr;
 810
 811         /* Load i particle coords and add shift vector */
 812         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 813                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 814
 815         fix0             = _fjsp_setzero_v2r8();
 816         fiy0             = _fjsp_setzero_v2r8();
 817         fiz0             = _fjsp_setzero_v2r8();
 818         fix1             = _fjsp_setzero_v2r8();
 819         fiy1             = _fjsp_setzero_v2r8();
 820         fiz1             = _fjsp_setzero_v2r8();
 821         fix2             = _fjsp_setzero_v2r8();
 822         fiy2             = _fjsp_setzero_v2r8();
 823         fiz2             = _fjsp_setzero_v2r8();
 824
 825         /* Start inner kernel loop */
 826         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 827         {
 828
 829             /* Get j neighbor index, and coordinate index */
 830             jnrA             = jjnr[jidx];
 831             jnrB             = jjnr[jidx+1];
 832             j_coord_offsetA  = DIM*jnrA;
 833             j_coord_offsetB  = DIM*jnrB;
 834
 835             /* load j atom coordinates */
 836             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 837                                               &jx0,&jy0,&jz0);
 838
 839             /* Calculate displacement vector */
 840             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 841             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 842             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 843             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 844             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 845             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 846             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 847             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 848             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 849
 850             /* Calculate squared distance and things based on it */
 851             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 852             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 853             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 854
 855             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 856             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 857             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 858
 859             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 860             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 861             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 862
 863             /* Load parameters for j particles */
 864             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 865             vdwjidx0A        = 2*vdwtype[jnrA+0];
 866             vdwjidx0B        = 2*vdwtype[jnrB+0];
 867
 868             fjx0             = _fjsp_setzero_v2r8();
 869             fjy0             = _fjsp_setzero_v2r8();
 870             fjz0             = _fjsp_setzero_v2r8();
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 877             {
 878
 879             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 880
 881             /* Compute parameters for interactions between i and j atoms */
 882             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 883             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 884                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 885
 886             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 887                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 888
 889             /* EWALD ELECTROSTATICS */
 890
 891             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 892             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 893             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 894             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 895             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 896
 897             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 898                                          &ewtabF,&ewtabFn);
 899             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 900             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 901
 902             /* Analytical LJ-PME */
 903             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 904             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 905             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 906             exponent         = gmx_simd_exp_d(ewcljrsq);
 907             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 908             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 909             /* f6A = 6 * C6grid * (1 - poly) */
 910             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
 911             /* f6B = C6grid * exponent * beta^6 */
 912             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 913             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 914             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 915
 916             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 917
 918             fscal            = _fjsp_add_v2r8(felec,fvdw);
 919
 920             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 921
 922             /* Update vectorial force */
 923             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 924             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 925             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 926
 927             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 928             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 929             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 938             {
 939
 940             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 941
 942             /* Compute parameters for interactions between i and j atoms */
 943             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 944
 945             /* EWALD ELECTROSTATICS */
 946
 947             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 948             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 949             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 950             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 951             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 952
 953             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 954                                          &ewtabF,&ewtabFn);
 955             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 956             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 957
 958             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 959
 960             fscal            = felec;
 961
 962             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 963
 964             /* Update vectorial force */
 965             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 966             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 967             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 968
 969             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 970             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 971             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 972
 973             }
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 980             {
 981
 982             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 983
 984             /* Compute parameters for interactions between i and j atoms */
 985             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 986
 987             /* EWALD ELECTROSTATICS */
 988
 989             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 990             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 991             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 992             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 993             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 994
 995             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 996                                          &ewtabF,&ewtabFn);
 997             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 998             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 999
1000             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1001
1002             fscal            = felec;
1003
1004             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1005
1006             /* Update vectorial force */
1007             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1008             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1009             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1010
1011             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1012             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1013             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1014
1015             }
1016
1017             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1018
1019             /* Inner loop uses 151 flops */
1020         }
1021
1022         if(jidx<j_index_end)
1023         {
1024
1025             jnrA             = jjnr[jidx];
1026             j_coord_offsetA  = DIM*jnrA;
1027
1028             /* load j atom coordinates */
1029             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1030                                               &jx0,&jy0,&jz0);
1031
1032             /* Calculate displacement vector */
1033             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1034             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1035             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1036             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1037             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1038             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1039             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1040             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1041             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1042
1043             /* Calculate squared distance and things based on it */
1044             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1045             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1046             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1047
1048             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1049             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1050             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1051
1052             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1053             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1054             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1055
1056             /* Load parameters for j particles */
1057             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1058             vdwjidx0A        = 2*vdwtype[jnrA+0];
1059
1060             fjx0             = _fjsp_setzero_v2r8();
1061             fjy0             = _fjsp_setzero_v2r8();
1062             fjz0             = _fjsp_setzero_v2r8();
1063
1064             /**************************
1065              * CALCULATE INTERACTIONS *
1066              **************************/
1067
1068             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1069             {
1070
1071             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1072
1073             /* Compute parameters for interactions between i and j atoms */
1074             qq00             = _fjsp_mul_v2r8(iq0,jq0);
1075             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1076                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1077
1078             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
1079                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1085             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1086             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1087             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1088
1089             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1090             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1091             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1092
1093             /* Analytical LJ-PME */
1094             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1095             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1096             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1097             exponent         = gmx_simd_exp_d(ewcljrsq);
1098             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1099             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1100             /* f6A = 6 * C6grid * (1 - poly) */
1101             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
1102             /* f6B = C6grid * exponent * beta^6 */
1103             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1104             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1105             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1106
1107             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1108
1109             fscal            = _fjsp_add_v2r8(felec,fvdw);
1110
1111             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1112
1113             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1114
1115             /* Update vectorial force */
1116             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1117             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1118             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1119
1120             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1121             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1122             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1123
1124             }
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1131             {
1132
1133             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1134
1135             /* Compute parameters for interactions between i and j atoms */
1136             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1137
1138             /* EWALD ELECTROSTATICS */
1139
1140             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1141             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1142             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1143             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1144             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1145
1146             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1147             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1148             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1149
1150             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1151
1152             fscal            = felec;
1153
1154             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1155
1156             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1157
1158             /* Update vectorial force */
1159             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1160             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1161             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1162
1163             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1164             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1165             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1166
1167             }
1168
1169             /**************************
1170              * CALCULATE INTERACTIONS *
1171              **************************/
1172
1173             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1174             {
1175
1176             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1177
1178             /* Compute parameters for interactions between i and j atoms */
1179             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1180
1181             /* EWALD ELECTROSTATICS */
1182
1183             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1184             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1185             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1186             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1187             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1188
1189             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1190             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1191             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1192
1193             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1194
1195             fscal            = felec;
1196
1197             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1198
1199             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1200
1201             /* Update vectorial force */
1202             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1203             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1204             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1205
1206             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1207             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1208             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1209
1210             }
1211
1212             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1213
1214             /* Inner loop uses 151 flops */
1215         }
1216
1217         /* End of innermost loop */
1218
1219         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1220                                               f+i_coord_offset,fshift+i_shift_offset);
1221
1222         /* Increment number of inner iterations */
1223         inneriter                  += j_index_end - j_index_start;
1224
1225         /* Outer loop uses 18 flops */
1226     }
1227
1228     /* Increment number of outer iterations */
1229     outeriter        += nri;
1230
1231     /* Update outer/inner flops */
1232
1233     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);
1234 }