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
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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
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  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_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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 501                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 502
 503             /* LENNARD-JONES DISPERSION/REPULSION */
 504
 505             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 506             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 507             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 508             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 509                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 510             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 511
 512             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 513
 514             /* Update potential sum for this i atom from the interaction with this j atom. */
 515             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 516             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 517             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 518
 519             fscal            = fvdw;
 520
 521             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 522
 523             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 524
 525             /* Update vectorial force */
 526             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 527             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 528             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 529
 530             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 531             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 532             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 533
 534             }
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 541             {
 542
 543             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 544
 545             /* Compute parameters for interactions between i and j atoms */
 546             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 547
 548             /* EWALD ELECTROSTATICS */
 549
 550             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 551             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 552             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 553             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 554             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 555
 556             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 557             ewtabD           = _fjsp_setzero_v2r8();
 558             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 559             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 560             ewtabFn          = _fjsp_setzero_v2r8();
 561             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 562             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 563             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 564             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 565             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 566
 567             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 568
 569             /* Update potential sum for this i atom from the interaction with this j atom. */
 570             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 571             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 572             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 577
 578             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 579
 580             /* Update vectorial force */
 581             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 582             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 583             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 584
 585             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 586             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 587             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 596             {
 597
 598             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 599
 600             /* Compute parameters for interactions between i and j atoms */
 601             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 602
 603             /* EWALD ELECTROSTATICS */
 604
 605             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 606             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 607             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 608             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 609             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 610
 611             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 612             ewtabD           = _fjsp_setzero_v2r8();
 613             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 614             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 615             ewtabFn          = _fjsp_setzero_v2r8();
 616             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 617             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 618             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 619             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 620             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 621
 622             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 623
 624             /* Update potential sum for this i atom from the interaction with this j atom. */
 625             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 626             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 627             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 628
 629             fscal            = felec;
 630
 631             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 632
 633             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 634
 635             /* Update vectorial force */
 636             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 637             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 638             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 639
 640             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 641             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 642             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 643
 644             }
 645
 646             /**************************
 647              * CALCULATE INTERACTIONS *
 648              **************************/
 649
 650             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 651             {
 652
 653             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 654
 655             /* Compute parameters for interactions between i and j atoms */
 656             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 657
 658             /* EWALD ELECTROSTATICS */
 659
 660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 661             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 662             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 663             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 664             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 665
 666             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 667             ewtabD           = _fjsp_setzero_v2r8();
 668             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 669             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 670             ewtabFn          = _fjsp_setzero_v2r8();
 671             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 672             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 673             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 674             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 675             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 676
 677             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 678
 679             /* Update potential sum for this i atom from the interaction with this j atom. */
 680             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 681             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 682             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 683
 684             fscal            = felec;
 685
 686             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 687
 688             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 689
 690             /* Update vectorial force */
 691             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 692             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 693             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 694
 695             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 696             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 697             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 698
 699             }
 700
 701             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 702
 703             /* Inner loop uses 194 flops */
 704         }
 705
 706         /* End of innermost loop */
 707
 708         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 709                                               f+i_coord_offset,fshift+i_shift_offset);
 710
 711         ggid                        = gid[iidx];
 712         /* Update potential energies */
 713         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 714         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 715
 716         /* Increment number of inner iterations */
 717         inneriter                  += j_index_end - j_index_start;
 718
 719         /* Outer loop uses 26 flops */
 720     }
 721
 722     /* Increment number of outer iterations */
 723     outeriter        += nri;
 724
 725     /* Update outer/inner flops */
 726
 727     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 728 }
 729 /*
 730  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 731  * Electrostatics interaction: Ewald
 732  * VdW interaction:            LennardJones
 733  * Geometry:                   Water4-Particle
 734  * Calculate force/pot:        Force
 735  */
 736 void
 737 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 738                     (t_nblist                    * gmx_restrict       nlist,
 739                      rvec                        * gmx_restrict          xx,
 740                      rvec                        * gmx_restrict          ff,
 741                      t_forcerec                  * gmx_restrict          fr,
 742                      t_mdatoms                   * gmx_restrict     mdatoms,
 743                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 744                      t_nrnb                      * gmx_restrict        nrnb)
 745 {
 746     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 747      * just 0 for non-waters.
 748      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 749      * jnr indices corresponding to data put in the four positions in the SIMD register.
 750      */
 751     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 752     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 753     int              jnrA,jnrB;
 754     int              j_coord_offsetA,j_coord_offsetB;
 755     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 756     real             rcutoff_scalar;
 757     real             *shiftvec,*fshift,*x,*f;
 758     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 759     int              vdwioffset0;
 760     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 761     int              vdwioffset1;
 762     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 763     int              vdwioffset2;
 764     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 765     int              vdwioffset3;
 766     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 767     int              vdwjidx0A,vdwjidx0B;
 768     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 769     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 770     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 771     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 772     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 773     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 774     real             *charge;
 775     int              nvdwtype;
 776     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 777     int              *vdwtype;
 778     real             *vdwparam;
 779     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 780     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 781     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 782     real             *ewtab;
 783     _fjsp_v2r8       itab_tmp;
 784     _fjsp_v2r8       dummy_mask,cutoff_mask;
 785     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 786     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 787     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 788
 789     x                = xx[0];
 790     f                = ff[0];
 791
 792     nri              = nlist->nri;
 793     iinr             = nlist->iinr;
 794     jindex           = nlist->jindex;
 795     jjnr             = nlist->jjnr;
 796     shiftidx         = nlist->shift;
 797     gid              = nlist->gid;
 798     shiftvec         = fr->shift_vec[0];
 799     fshift           = fr->fshift[0];
 800     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 801     charge           = mdatoms->chargeA;
 802     nvdwtype         = fr->ntype;
 803     vdwparam         = fr->nbfp;
 804     vdwtype          = mdatoms->typeA;
 805
 806     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 807     ewtab            = fr->ic->tabq_coul_F;
 808     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 809     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 810
 811     /* Setup water-specific parameters */
 812     inr              = nlist->iinr[0];
 813     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 814     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 815     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 816     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 817
 818     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 819     rcutoff_scalar   = fr->rcoulomb;
 820     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 821     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 822
 823     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 824     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 825
 826     /* Avoid stupid compiler warnings */
 827     jnrA = jnrB = 0;
 828     j_coord_offsetA = 0;
 829     j_coord_offsetB = 0;
 830
 831     outeriter        = 0;
 832     inneriter        = 0;
 833
 834     /* Start outer loop over neighborlists */
 835     for(iidx=0; iidx<nri; iidx++)
 836     {
 837         /* Load shift vector for this list */
 838         i_shift_offset   = DIM*shiftidx[iidx];
 839
 840         /* Load limits for loop over neighbors */
 841         j_index_start    = jindex[iidx];
 842         j_index_end      = jindex[iidx+1];
 843
 844         /* Get outer coordinate index */
 845         inr              = iinr[iidx];
 846         i_coord_offset   = DIM*inr;
 847
 848         /* Load i particle coords and add shift vector */
 849         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 850                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 851
 852         fix0             = _fjsp_setzero_v2r8();
 853         fiy0             = _fjsp_setzero_v2r8();
 854         fiz0             = _fjsp_setzero_v2r8();
 855         fix1             = _fjsp_setzero_v2r8();
 856         fiy1             = _fjsp_setzero_v2r8();
 857         fiz1             = _fjsp_setzero_v2r8();
 858         fix2             = _fjsp_setzero_v2r8();
 859         fiy2             = _fjsp_setzero_v2r8();
 860         fiz2             = _fjsp_setzero_v2r8();
 861         fix3             = _fjsp_setzero_v2r8();
 862         fiy3             = _fjsp_setzero_v2r8();
 863         fiz3             = _fjsp_setzero_v2r8();
 864
 865         /* Start inner kernel loop */
 866         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 867         {
 868
 869             /* Get j neighbor index, and coordinate index */
 870             jnrA             = jjnr[jidx];
 871             jnrB             = jjnr[jidx+1];
 872             j_coord_offsetA  = DIM*jnrA;
 873             j_coord_offsetB  = DIM*jnrB;
 874
 875             /* load j atom coordinates */
 876             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 877                                               &jx0,&jy0,&jz0);
 878
 879             /* Calculate displacement vector */
 880             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 881             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 882             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 883             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 884             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 885             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 886             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 887             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 888             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 889             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 890             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 891             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 892
 893             /* Calculate squared distance and things based on it */
 894             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 895             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 896             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 897             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 898
 899             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 900             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 901             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 902
 903             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 904             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 905             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 906             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 907
 908             /* Load parameters for j particles */
 909             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 910             vdwjidx0A        = 2*vdwtype[jnrA+0];
 911             vdwjidx0B        = 2*vdwtype[jnrB+0];
 912
 913             fjx0             = _fjsp_setzero_v2r8();
 914             fjy0             = _fjsp_setzero_v2r8();
 915             fjz0             = _fjsp_setzero_v2r8();
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 922             {
 923
 924             /* Compute parameters for interactions between i and j atoms */
 925             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 926                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 927
 928             /* LENNARD-JONES DISPERSION/REPULSION */
 929
 930             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 931             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 932
 933             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 934
 935             fscal            = fvdw;
 936
 937             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 938
 939             /* Update vectorial force */
 940             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 941             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 942             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 943
 944             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 945             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 946             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 955             {
 956
 957             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 958
 959             /* Compute parameters for interactions between i and j atoms */
 960             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 961
 962             /* EWALD ELECTROSTATICS */
 963
 964             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 965             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 966             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 967             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 968             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 969
 970             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 971                                          &ewtabF,&ewtabFn);
 972             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 973             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 974
 975             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 976
 977             fscal            = felec;
 978
 979             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 980
 981             /* Update vectorial force */
 982             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 983             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 984             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 985
 986             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 987             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 988             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 989
 990             }
 991
 992             /**************************
 993              * CALCULATE INTERACTIONS *
 994              **************************/
 995
 996             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 997             {
 998
 999             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1000
1001             /* Compute parameters for interactions between i and j atoms */
1002             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1003
1004             /* EWALD ELECTROSTATICS */
1005
1006             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1007             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1008             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1009             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1010             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1011
1012             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1013                                          &ewtabF,&ewtabFn);
1014             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1015             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1016
1017             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1018
1019             fscal            = felec;
1020
1021             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1022
1023             /* Update vectorial force */
1024             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1025             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1026             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1027
1028             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1029             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1030             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1031
1032             }
1033
1034             /**************************
1035              * CALCULATE INTERACTIONS *
1036              **************************/
1037
1038             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1039             {
1040
1041             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1042
1043             /* Compute parameters for interactions between i and j atoms */
1044             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1045
1046             /* EWALD ELECTROSTATICS */
1047
1048             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1050             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1051             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1052             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1053
1054             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1055                                          &ewtabF,&ewtabFn);
1056             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1057             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1058
1059             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1060
1061             fscal            = felec;
1062
1063             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1064
1065             /* Update vectorial force */
1066             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1067             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1068             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1069
1070             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1071             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1072             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1073
1074             }
1075
1076             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1077
1078             /* Inner loop uses 162 flops */
1079         }
1080
1081         if(jidx<j_index_end)
1082         {
1083
1084             jnrA             = jjnr[jidx];
1085             j_coord_offsetA  = DIM*jnrA;
1086
1087             /* load j atom coordinates */
1088             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1089                                               &jx0,&jy0,&jz0);
1090
1091             /* Calculate displacement vector */
1092             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1093             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1094             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1095             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1096             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1097             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1098             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1099             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1100             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1101             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1102             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1103             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1104
1105             /* Calculate squared distance and things based on it */
1106             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1107             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1108             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1109             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1110
1111             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1112             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1113             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1114
1115             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1116             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1117             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1118             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1119
1120             /* Load parameters for j particles */
1121             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1122             vdwjidx0A        = 2*vdwtype[jnrA+0];
1123
1124             fjx0             = _fjsp_setzero_v2r8();
1125             fjy0             = _fjsp_setzero_v2r8();
1126             fjz0             = _fjsp_setzero_v2r8();
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1133             {
1134
1135             /* Compute parameters for interactions between i and j atoms */
1136             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1137                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1138
1139             /* LENNARD-JONES DISPERSION/REPULSION */
1140
1141             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1142             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1143
1144             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1145
1146             fscal            = fvdw;
1147
1148             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1149
1150             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1151
1152             /* Update vectorial force */
1153             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1154             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1155             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1156
1157             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1158             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1159             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1160
1161             }
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1168             {
1169
1170             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1171
1172             /* Compute parameters for interactions between i and j atoms */
1173             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1179             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1180             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1181             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1182
1183             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1184             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1185             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1186
1187             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1188
1189             fscal            = felec;
1190
1191             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1192
1193             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1194
1195             /* Update vectorial force */
1196             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1197             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1198             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1199
1200             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1201             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1202             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1203
1204             }
1205
1206             /**************************
1207              * CALCULATE INTERACTIONS *
1208              **************************/
1209
1210             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1211             {
1212
1213             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1214
1215             /* Compute parameters for interactions between i and j atoms */
1216             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1217
1218             /* EWALD ELECTROSTATICS */
1219
1220             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1221             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1222             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1223             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1224             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1225
1226             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1227             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1228             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1229
1230             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1231
1232             fscal            = felec;
1233
1234             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1235
1236             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1237
1238             /* Update vectorial force */
1239             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1240             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1241             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1242
1243             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1244             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1245             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1246
1247             }
1248
1249             /**************************
1250              * CALCULATE INTERACTIONS *
1251              **************************/
1252
1253             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1254             {
1255
1256             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1257
1258             /* Compute parameters for interactions between i and j atoms */
1259             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1260
1261             /* EWALD ELECTROSTATICS */
1262
1263             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1264             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1265             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1266             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1267             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1268
1269             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1270             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1271             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1272
1273             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1274
1275             fscal            = felec;
1276
1277             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1278
1279             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1280
1281             /* Update vectorial force */
1282             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1283             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1284             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1285
1286             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1287             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1288             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1289
1290             }
1291
1292             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1293
1294             /* Inner loop uses 162 flops */
1295         }
1296
1297         /* End of innermost loop */
1298
1299         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1300                                               f+i_coord_offset,fshift+i_shift_offset);
1301
1302         /* Increment number of inner iterations */
1303         inneriter                  += j_index_end - j_index_start;
1304
1305         /* Outer loop uses 24 flops */
1306     }
1307
1308     /* Increment number of outer iterations */
1309     outeriter        += nri;
1310
1311     /* Update outer/inner flops */
1312
1313     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*162);
1314 }