src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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_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              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       itab_tmp;
 106     _fjsp_v2r8       dummy_mask,cutoff_mask;
 107     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 108     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 109     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 110
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 129     ewtab            = fr->ic->tabq_coul_FDV0;
 130     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 131     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 136     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 137     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 141     rcutoff_scalar   = fr->rcoulomb;
 142     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 143     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 144
 145     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 146     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 147
 148     /* Avoid stupid compiler warnings */
 149     jnrA = jnrB = 0;
 150     j_coord_offsetA = 0;
 151     j_coord_offsetB = 0;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 172                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 173
 174         fix0             = _fjsp_setzero_v2r8();
 175         fiy0             = _fjsp_setzero_v2r8();
 176         fiz0             = _fjsp_setzero_v2r8();
 177         fix1             = _fjsp_setzero_v2r8();
 178         fiy1             = _fjsp_setzero_v2r8();
 179         fiz1             = _fjsp_setzero_v2r8();
 180         fix2             = _fjsp_setzero_v2r8();
 181         fiy2             = _fjsp_setzero_v2r8();
 182         fiz2             = _fjsp_setzero_v2r8();
 183         fix3             = _fjsp_setzero_v2r8();
 184         fiy3             = _fjsp_setzero_v2r8();
 185         fiz3             = _fjsp_setzero_v2r8();
 186
 187         /* Reset potential sums */
 188         velecsum         = _fjsp_setzero_v2r8();
 189         vvdwsum          = _fjsp_setzero_v2r8();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             j_coord_offsetA  = DIM*jnrA;
 199             j_coord_offsetB  = DIM*jnrB;
 200
 201             /* load j atom coordinates */
 202             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 203                                               &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 207             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 208             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 209             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 210             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 211             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 212             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 213             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 214             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 215             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 216             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 217             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 218
 219             /* Calculate squared distance and things based on it */
 220             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 221             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 222             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 223             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 224
 225             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 226             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 227             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 228
 229             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 230             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 231             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 232             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 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             /* Compute parameters for interactions between i and j atoms */
 251             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 252                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 253
 254             /* LENNARD-JONES DISPERSION/REPULSION */
 255
 256             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 257             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 258             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 259             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 260                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 261             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 262
 263             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 264
 265             /* Update potential sum for this i atom from the interaction with this j atom. */
 266             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 267             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 268
 269             fscal            = fvdw;
 270
 271             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 272
 273             /* Update vectorial force */
 274             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 275             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 276             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 277
 278             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 279             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 280             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 281
 282             }
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 289             {
 290
 291             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 292
 293             /* Compute parameters for interactions between i and j atoms */
 294             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 300             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 301             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 302             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 303
 304             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 305             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 306             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 307             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 308             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 309             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 310             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 311             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 312             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 313             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 314
 315             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 319             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 320
 321             fscal            = felec;
 322
 323             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 324
 325             /* Update vectorial force */
 326             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 327             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 328             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 329
 330             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 331             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 332             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 333
 334             }
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 341             {
 342
 343             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 344
 345             /* Compute parameters for interactions between i and j atoms */
 346             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 347
 348             /* EWALD ELECTROSTATICS */
 349
 350             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 351             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 352             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 353             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 354             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 355
 356             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 357             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 358             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 359             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 360             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 361             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 362             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 363             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 364             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 365             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 366
 367             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 371             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 376
 377             /* Update vectorial force */
 378             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 379             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 380             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 381
 382             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 383             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 384             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 385
 386             }
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 393             {
 394
 395             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 396
 397             /* Compute parameters for interactions between i and j atoms */
 398             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 399
 400             /* EWALD ELECTROSTATICS */
 401
 402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 403             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 404             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 405             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 406             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 407
 408             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 409             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 410             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 411             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 412             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 413             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 414             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 415             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 416             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 417             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 418
 419             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 420
 421             /* Update potential sum for this i atom from the interaction with this j atom. */
 422             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 423             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 428
 429             /* Update vectorial force */
 430             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 431             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 432             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 433
 434             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 435             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 436             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 437
 438             }
 439
 440             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 441
 442             /* Inner loop uses 194 flops */
 443         }
 444
 445         if(jidx<j_index_end)
 446         {
 447
 448             jnrA             = jjnr[jidx];
 449             j_coord_offsetA  = DIM*jnrA;
 450
 451             /* load j atom coordinates */
 452             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 453                                               &jx0,&jy0,&jz0);
 454
 455             /* Calculate displacement vector */
 456             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 457             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 458             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 459             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 460             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 461             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 462             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 463             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 464             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 465             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 466             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 467             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 468
 469             /* Calculate squared distance and things based on it */
 470             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 471             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 472             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 473             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 474
 475             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 476             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 477             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 478
 479             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 480             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 481             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 482             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 483
 484             /* Load parameters for j particles */
 485             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 486             vdwjidx0A        = 2*vdwtype[jnrA+0];
 487
 488             fjx0             = _fjsp_setzero_v2r8();
 489             fjy0             = _fjsp_setzero_v2r8();
 490             fjz0             = _fjsp_setzero_v2r8();
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 497             {
 498
 499             /* Compute parameters for interactions between i and j atoms */
 500             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 501
 502             /* LENNARD-JONES DISPERSION/REPULSION */
 503
 504             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 505             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 506             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 507             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 508                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 509             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 510
 511             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 515             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 516             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 517
 518             fscal            = fvdw;
 519
 520             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 521
 522             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 523
 524             /* Update vectorial force */
 525             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 526             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 527             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 528
 529             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 530             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 531             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 532
 533             }
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 540             {
 541
 542             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 543
 544             /* Compute parameters for interactions between i and j atoms */
 545             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 546
 547             /* EWALD ELECTROSTATICS */
 548
 549             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 550             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 551             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 552             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 553             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 554
 555             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 556             ewtabD           = _fjsp_setzero_v2r8();
 557             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 558             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 559             ewtabFn          = _fjsp_setzero_v2r8();
 560             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 561             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 562             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 563             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 564             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 565
 566             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 567
 568             /* Update potential sum for this i atom from the interaction with this j atom. */
 569             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 570             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 571             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 572
 573             fscal            = felec;
 574
 575             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 576
 577             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 578
 579             /* Update vectorial force */
 580             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 581             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 582             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 583
 584             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 585             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 586             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 587
 588             }
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 595             {
 596
 597             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 598
 599             /* Compute parameters for interactions between i and j atoms */
 600             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 601
 602             /* EWALD ELECTROSTATICS */
 603
 604             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 605             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 606             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 607             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 608             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 609
 610             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 611             ewtabD           = _fjsp_setzero_v2r8();
 612             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 613             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 614             ewtabFn          = _fjsp_setzero_v2r8();
 615             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 616             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 617             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 618             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 619             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 620
 621             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 625             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 626             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 631
 632             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 633
 634             /* Update vectorial force */
 635             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 636             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 637             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 638
 639             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 640             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 641             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 642
 643             }
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 650             {
 651
 652             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 653
 654             /* Compute parameters for interactions between i and j atoms */
 655             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 656
 657             /* EWALD ELECTROSTATICS */
 658
 659             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 660             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 661             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 662             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 663             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 664
 665             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 666             ewtabD           = _fjsp_setzero_v2r8();
 667             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 668             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 669             ewtabFn          = _fjsp_setzero_v2r8();
 670             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 671             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 672             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 673             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 674             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 675
 676             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 680             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 681             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 682
 683             fscal            = felec;
 684
 685             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 686
 687             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 688
 689             /* Update vectorial force */
 690             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 691             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 692             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 693
 694             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 695             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 696             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 697
 698             }
 699
 700             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 701
 702             /* Inner loop uses 194 flops */
 703         }
 704
 705         /* End of innermost loop */
 706
 707         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 708                                               f+i_coord_offset,fshift+i_shift_offset);
 709
 710         ggid                        = gid[iidx];
 711         /* Update potential energies */
 712         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 713         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 714
 715         /* Increment number of inner iterations */
 716         inneriter                  += j_index_end - j_index_start;
 717
 718         /* Outer loop uses 26 flops */
 719     }
 720
 721     /* Increment number of outer iterations */
 722     outeriter        += nri;
 723
 724     /* Update outer/inner flops */
 725
 726     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 727 }
 728 /*
 729  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 730  * Electrostatics interaction: Ewald
 731  * VdW interaction:            LennardJones
 732  * Geometry:                   Water4-Particle
 733  * Calculate force/pot:        Force
 734  */
 735 void
 736 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 737                     (t_nblist                    * gmx_restrict       nlist,
 738                      rvec                        * gmx_restrict          xx,
 739                      rvec                        * gmx_restrict          ff,
 740                      t_forcerec                  * gmx_restrict          fr,
 741                      t_mdatoms                   * gmx_restrict     mdatoms,
 742                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 743                      t_nrnb                      * gmx_restrict        nrnb)
 744 {
 745     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 746      * just 0 for non-waters.
 747      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 748      * jnr indices corresponding to data put in the four positions in the SIMD register.
 749      */
 750     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 751     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 752     int              jnrA,jnrB;
 753     int              j_coord_offsetA,j_coord_offsetB;
 754     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 755     real             rcutoff_scalar;
 756     real             *shiftvec,*fshift,*x,*f;
 757     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 758     int              vdwioffset0;
 759     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 760     int              vdwioffset1;
 761     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 762     int              vdwioffset2;
 763     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 764     int              vdwioffset3;
 765     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 766     int              vdwjidx0A,vdwjidx0B;
 767     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 768     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 769     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 770     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 771     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 772     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 773     real             *charge;
 774     int              nvdwtype;
 775     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 776     int              *vdwtype;
 777     real             *vdwparam;
 778     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 779     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 780     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 781     real             *ewtab;
 782     _fjsp_v2r8       itab_tmp;
 783     _fjsp_v2r8       dummy_mask,cutoff_mask;
 784     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 785     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 786     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 787
 788     x                = xx[0];
 789     f                = ff[0];
 790
 791     nri              = nlist->nri;
 792     iinr             = nlist->iinr;
 793     jindex           = nlist->jindex;
 794     jjnr             = nlist->jjnr;
 795     shiftidx         = nlist->shift;
 796     gid              = nlist->gid;
 797     shiftvec         = fr->shift_vec[0];
 798     fshift           = fr->fshift[0];
 799     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 800     charge           = mdatoms->chargeA;
 801     nvdwtype         = fr->ntype;
 802     vdwparam         = fr->nbfp;
 803     vdwtype          = mdatoms->typeA;
 804
 805     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 806     ewtab            = fr->ic->tabq_coul_F;
 807     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 808     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 809
 810     /* Setup water-specific parameters */
 811     inr              = nlist->iinr[0];
 812     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 813     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 814     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 815     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 816
 817     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 818     rcutoff_scalar   = fr->rcoulomb;
 819     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 820     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 821
 822     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 823     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 824
 825     /* Avoid stupid compiler warnings */
 826     jnrA = jnrB = 0;
 827     j_coord_offsetA = 0;
 828     j_coord_offsetB = 0;
 829
 830     outeriter        = 0;
 831     inneriter        = 0;
 832
 833     /* Start outer loop over neighborlists */
 834     for(iidx=0; iidx<nri; iidx++)
 835     {
 836         /* Load shift vector for this list */
 837         i_shift_offset   = DIM*shiftidx[iidx];
 838
 839         /* Load limits for loop over neighbors */
 840         j_index_start    = jindex[iidx];
 841         j_index_end      = jindex[iidx+1];
 842
 843         /* Get outer coordinate index */
 844         inr              = iinr[iidx];
 845         i_coord_offset   = DIM*inr;
 846
 847         /* Load i particle coords and add shift vector */
 848         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 849                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 850
 851         fix0             = _fjsp_setzero_v2r8();
 852         fiy0             = _fjsp_setzero_v2r8();
 853         fiz0             = _fjsp_setzero_v2r8();
 854         fix1             = _fjsp_setzero_v2r8();
 855         fiy1             = _fjsp_setzero_v2r8();
 856         fiz1             = _fjsp_setzero_v2r8();
 857         fix2             = _fjsp_setzero_v2r8();
 858         fiy2             = _fjsp_setzero_v2r8();
 859         fiz2             = _fjsp_setzero_v2r8();
 860         fix3             = _fjsp_setzero_v2r8();
 861         fiy3             = _fjsp_setzero_v2r8();
 862         fiz3             = _fjsp_setzero_v2r8();
 863
 864         /* Start inner kernel loop */
 865         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 866         {
 867
 868             /* Get j neighbor index, and coordinate index */
 869             jnrA             = jjnr[jidx];
 870             jnrB             = jjnr[jidx+1];
 871             j_coord_offsetA  = DIM*jnrA;
 872             j_coord_offsetB  = DIM*jnrB;
 873
 874             /* load j atom coordinates */
 875             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 876                                               &jx0,&jy0,&jz0);
 877
 878             /* Calculate displacement vector */
 879             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 880             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 881             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 882             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 883             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 884             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 885             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 886             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 887             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 888             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 889             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 890             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 891
 892             /* Calculate squared distance and things based on it */
 893             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 894             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 895             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 896             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 897
 898             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 899             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 900             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 901
 902             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 903             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 904             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 905             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 906
 907             /* Load parameters for j particles */
 908             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 909             vdwjidx0A        = 2*vdwtype[jnrA+0];
 910             vdwjidx0B        = 2*vdwtype[jnrB+0];
 911
 912             fjx0             = _fjsp_setzero_v2r8();
 913             fjy0             = _fjsp_setzero_v2r8();
 914             fjz0             = _fjsp_setzero_v2r8();
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 921             {
 922
 923             /* Compute parameters for interactions between i and j atoms */
 924             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 925                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 926
 927             /* LENNARD-JONES DISPERSION/REPULSION */
 928
 929             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 930             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 931
 932             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 933
 934             fscal            = fvdw;
 935
 936             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 937
 938             /* Update vectorial force */
 939             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 940             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 941             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 942
 943             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 944             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 945             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 946
 947             }
 948
 949             /**************************
 950              * CALCULATE INTERACTIONS *
 951              **************************/
 952
 953             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 954             {
 955
 956             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 957
 958             /* Compute parameters for interactions between i and j atoms */
 959             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 965             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 966             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 967             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 968
 969             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 970                                          &ewtabF,&ewtabFn);
 971             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 972             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 973
 974             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 975
 976             fscal            = felec;
 977
 978             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 979
 980             /* Update vectorial force */
 981             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 982             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 983             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 984
 985             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 986             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 987             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 988
 989             }
 990
 991             /**************************
 992              * CALCULATE INTERACTIONS *
 993              **************************/
 994
 995             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 996             {
 997
 998             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 999
1000             /* Compute parameters for interactions between i and j atoms */
1001             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1002
1003             /* EWALD ELECTROSTATICS */
1004
1005             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1007             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1008             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1009             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1010
1011             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1012                                          &ewtabF,&ewtabFn);
1013             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1014             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1015
1016             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1017
1018             fscal            = felec;
1019
1020             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1021
1022             /* Update vectorial force */
1023             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1024             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1025             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1026
1027             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1028             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1029             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1030
1031             }
1032
1033             /**************************
1034              * CALCULATE INTERACTIONS *
1035              **************************/
1036
1037             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1038             {
1039
1040             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1041
1042             /* Compute parameters for interactions between i and j atoms */
1043             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1044
1045             /* EWALD ELECTROSTATICS */
1046
1047             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1048             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1049             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1050             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1051             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1052
1053             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1054                                          &ewtabF,&ewtabFn);
1055             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1056             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1057
1058             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1059
1060             fscal            = felec;
1061
1062             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1063
1064             /* Update vectorial force */
1065             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1066             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1067             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1068
1069             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1070             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1071             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1072
1073             }
1074
1075             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1076
1077             /* Inner loop uses 162 flops */
1078         }
1079
1080         if(jidx<j_index_end)
1081         {
1082
1083             jnrA             = jjnr[jidx];
1084             j_coord_offsetA  = DIM*jnrA;
1085
1086             /* load j atom coordinates */
1087             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1088                                               &jx0,&jy0,&jz0);
1089
1090             /* Calculate displacement vector */
1091             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1092             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1093             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1094             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1095             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1096             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1097             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1098             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1099             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1100             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1101             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1102             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1103
1104             /* Calculate squared distance and things based on it */
1105             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1106             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1107             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1108             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1109
1110             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1111             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1112             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1113
1114             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1115             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1116             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1117             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1118
1119             /* Load parameters for j particles */
1120             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1121             vdwjidx0A        = 2*vdwtype[jnrA+0];
1122
1123             fjx0             = _fjsp_setzero_v2r8();
1124             fjy0             = _fjsp_setzero_v2r8();
1125             fjz0             = _fjsp_setzero_v2r8();
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1132             {
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1136
1137             /* LENNARD-JONES DISPERSION/REPULSION */
1138
1139             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1140             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1141
1142             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1143
1144             fscal            = fvdw;
1145
1146             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1147
1148             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1149
1150             /* Update vectorial force */
1151             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1152             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1153             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1154
1155             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1156             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1157             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1158
1159             }
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1166             {
1167
1168             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1169
1170             /* Compute parameters for interactions between i and j atoms */
1171             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1172
1173             /* EWALD ELECTROSTATICS */
1174
1175             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1176             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1177             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1178             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1179             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1180
1181             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1182             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1183             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1184
1185             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1186
1187             fscal            = felec;
1188
1189             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1190
1191             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1192
1193             /* Update vectorial force */
1194             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1195             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1196             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1197
1198             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1199             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1200             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1201
1202             }
1203
1204             /**************************
1205              * CALCULATE INTERACTIONS *
1206              **************************/
1207
1208             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1209             {
1210
1211             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1212
1213             /* Compute parameters for interactions between i and j atoms */
1214             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1215
1216             /* EWALD ELECTROSTATICS */
1217
1218             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1219             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1220             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1221             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1222             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1223
1224             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1225             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1226             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1227
1228             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1229
1230             fscal            = felec;
1231
1232             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1233
1234             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1235
1236             /* Update vectorial force */
1237             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1238             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1239             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1240
1241             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1242             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1243             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1244
1245             }
1246
1247             /**************************
1248              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1252             {
1253
1254             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1255
1256             /* Compute parameters for interactions between i and j atoms */
1257             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1258
1259             /* EWALD ELECTROSTATICS */
1260
1261             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1263             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1264             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1265             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1266
1267             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1268             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1269             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1270
1271             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1272
1273             fscal            = felec;
1274
1275             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1276
1277             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1278
1279             /* Update vectorial force */
1280             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1281             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1282             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1283
1284             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1285             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1286             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1287
1288             }
1289
1290             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1291
1292             /* Inner loop uses 162 flops */
1293         }
1294
1295         /* End of innermost loop */
1296
1297         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1298                                               f+i_coord_offset,fshift+i_shift_offset);
1299
1300         /* Increment number of inner iterations */
1301         inneriter                  += j_index_end - j_index_start;
1302
1303         /* Outer loop uses 24 flops */
1304     }
1305
1306     /* Increment number of outer iterations */
1307     outeriter        += nri;
1308
1309     /* Update outer/inner flops */
1310
1311     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*162);
1312 }