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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  31  *
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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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 100     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 101     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 102     real             *ewtab;
 103     _fjsp_v2r8       itab_tmp;
 104     _fjsp_v2r8       dummy_mask,cutoff_mask;
 105     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 106     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 107     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 108
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 129     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 134     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 135     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 141     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 142
 143     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 144     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 170                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 171
 172         fix0             = _fjsp_setzero_v2r8();
 173         fiy0             = _fjsp_setzero_v2r8();
 174         fiz0             = _fjsp_setzero_v2r8();
 175         fix1             = _fjsp_setzero_v2r8();
 176         fiy1             = _fjsp_setzero_v2r8();
 177         fiz1             = _fjsp_setzero_v2r8();
 178         fix2             = _fjsp_setzero_v2r8();
 179         fiy2             = _fjsp_setzero_v2r8();
 180         fiz2             = _fjsp_setzero_v2r8();
 181         fix3             = _fjsp_setzero_v2r8();
 182         fiy3             = _fjsp_setzero_v2r8();
 183         fiz3             = _fjsp_setzero_v2r8();
 184
 185         /* Reset potential sums */
 186         velecsum         = _fjsp_setzero_v2r8();
 187         vvdwsum          = _fjsp_setzero_v2r8();
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 191         {
 192
 193             /* Get j neighbor index, and coordinate index */
 194             jnrA             = jjnr[jidx];
 195             jnrB             = jjnr[jidx+1];
 196             j_coord_offsetA  = DIM*jnrA;
 197             j_coord_offsetB  = DIM*jnrB;
 198
 199             /* load j atom coordinates */
 200             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 201                                               &jx0,&jy0,&jz0);
 202
 203             /* Calculate displacement vector */
 204             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 205             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 206             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 207             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 208             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 209             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 210             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 211             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 212             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 213             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 214             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 215             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 216
 217             /* Calculate squared distance and things based on it */
 218             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 219             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 220             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 221             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 222
 223             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 224             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 225             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 226
 227             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 228             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 229             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 230             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 231
 232             /* Load parameters for j particles */
 233             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 234             vdwjidx0A        = 2*vdwtype[jnrA+0];
 235             vdwjidx0B        = 2*vdwtype[jnrB+0];
 236
 237             fjx0             = _fjsp_setzero_v2r8();
 238             fjy0             = _fjsp_setzero_v2r8();
 239             fjz0             = _fjsp_setzero_v2r8();
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 246             {
 247
 248             /* Compute parameters for interactions between i and j atoms */
 249             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 250                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 251
 252             /* LENNARD-JONES DISPERSION/REPULSION */
 253
 254             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 255             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 256             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 257             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 258                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 259             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 260
 261             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 262
 263             /* Update potential sum for this i atom from the interaction with this j atom. */
 264             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 265             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 266
 267             fscal            = fvdw;
 268
 269             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 270
 271             /* Update vectorial force */
 272             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 273             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 274             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 275
 276             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 277             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 278             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 279
 280             }
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 287             {
 288
 289             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 290
 291             /* Compute parameters for interactions between i and j atoms */
 292             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 293
 294             /* EWALD ELECTROSTATICS */
 295
 296             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 297             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 298             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 299             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 300             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 301
 302             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 303             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 304             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 305             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 306             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 307             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 308             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 309             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 310             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 311             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 312
 313             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 317             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 318
 319             fscal            = felec;
 320
 321             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 322
 323             /* Update vectorial force */
 324             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 325             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 326             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 327
 328             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 329             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 330             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 331
 332             }
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 339             {
 340
 341             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 342
 343             /* Compute parameters for interactions between i and j atoms */
 344             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 345
 346             /* EWALD ELECTROSTATICS */
 347
 348             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 349             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 350             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 351             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 352             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 353
 354             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 355             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 356             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 357             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 358             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 359             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 360             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 361             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 362             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 363             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 364
 365             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 366
 367             /* Update potential sum for this i atom from the interaction with this j atom. */
 368             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 369             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 374
 375             /* Update vectorial force */
 376             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 377             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 378             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 379
 380             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 381             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 382             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 383
 384             }
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 391             {
 392
 393             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 394
 395             /* Compute parameters for interactions between i and j atoms */
 396             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 397
 398             /* EWALD ELECTROSTATICS */
 399
 400             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 401             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 402             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 403             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 404             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 405
 406             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 407             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 408             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 409             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 410             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 411             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 412             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 413             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 414             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 415             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 416
 417             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 421             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 426
 427             /* Update vectorial force */
 428             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 429             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 430             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 431
 432             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 433             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 434             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 435
 436             }
 437
 438             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 439
 440             /* Inner loop uses 194 flops */
 441         }
 442
 443         if(jidx<j_index_end)
 444         {
 445
 446             jnrA             = jjnr[jidx];
 447             j_coord_offsetA  = DIM*jnrA;
 448
 449             /* load j atom coordinates */
 450             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 451                                               &jx0,&jy0,&jz0);
 452
 453             /* Calculate displacement vector */
 454             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 455             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 456             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 457             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 458             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 459             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 460             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 461             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 462             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 463             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 464             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 465             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 466
 467             /* Calculate squared distance and things based on it */
 468             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 469             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 470             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 471             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 472
 473             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 474             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 475             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 476
 477             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 478             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 479             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 480             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 481
 482             /* Load parameters for j particles */
 483             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 484             vdwjidx0A        = 2*vdwtype[jnrA+0];
 485
 486             fjx0             = _fjsp_setzero_v2r8();
 487             fjy0             = _fjsp_setzero_v2r8();
 488             fjz0             = _fjsp_setzero_v2r8();
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 495             {
 496
 497             /* Compute parameters for interactions between i and j atoms */
 498             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 499
 500             /* LENNARD-JONES DISPERSION/REPULSION */
 501
 502             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 503             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 504             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 505             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 506                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 507             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 508
 509             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 513             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 514             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 515
 516             fscal            = fvdw;
 517
 518             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 519
 520             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 521
 522             /* Update vectorial force */
 523             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 524             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 525             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 526
 527             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 528             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 529             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 530
 531             }
 532
 533             /**************************
 534              * CALCULATE INTERACTIONS *
 535              **************************/
 536
 537             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 538             {
 539
 540             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 541
 542             /* Compute parameters for interactions between i and j atoms */
 543             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 544
 545             /* EWALD ELECTROSTATICS */
 546
 547             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 548             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 549             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 550             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 551             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 552
 553             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 554             ewtabD           = _fjsp_setzero_v2r8();
 555             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 556             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 557             ewtabFn          = _fjsp_setzero_v2r8();
 558             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 559             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 560             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 561             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 562             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 563
 564             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 568             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 569             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 570
 571             fscal            = felec;
 572
 573             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 574
 575             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 576
 577             /* Update vectorial force */
 578             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 579             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 580             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 581
 582             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 583             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 584             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 585
 586             }
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 593             {
 594
 595             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 603             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 604             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 605             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 606             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 607
 608             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 609             ewtabD           = _fjsp_setzero_v2r8();
 610             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 611             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 612             ewtabFn          = _fjsp_setzero_v2r8();
 613             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 614             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 615             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 616             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 617             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 618
 619             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 620
 621             /* Update potential sum for this i atom from the interaction with this j atom. */
 622             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 623             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 624             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 629
 630             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 631
 632             /* Update vectorial force */
 633             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 634             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 635             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 636
 637             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 638             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 639             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 640
 641             }
 642
 643             /**************************
 644              * CALCULATE INTERACTIONS *
 645              **************************/
 646
 647             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 648             {
 649
 650             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 651
 652             /* Compute parameters for interactions between i and j atoms */
 653             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 654
 655             /* EWALD ELECTROSTATICS */
 656
 657             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 658             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 659             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 660             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 661             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 662
 663             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 664             ewtabD           = _fjsp_setzero_v2r8();
 665             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 666             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 667             ewtabFn          = _fjsp_setzero_v2r8();
 668             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 669             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 670             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 671             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 672             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 673
 674             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 675
 676             /* Update potential sum for this i atom from the interaction with this j atom. */
 677             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 678             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 679             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 680
 681             fscal            = felec;
 682
 683             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 684
 685             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 686
 687             /* Update vectorial force */
 688             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 689             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 690             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 691
 692             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 693             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 694             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 695
 696             }
 697
 698             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 699
 700             /* Inner loop uses 194 flops */
 701         }
 702
 703         /* End of innermost loop */
 704
 705         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 706                                               f+i_coord_offset,fshift+i_shift_offset);
 707
 708         ggid                        = gid[iidx];
 709         /* Update potential energies */
 710         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 711         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 712
 713         /* Increment number of inner iterations */
 714         inneriter                  += j_index_end - j_index_start;
 715
 716         /* Outer loop uses 26 flops */
 717     }
 718
 719     /* Increment number of outer iterations */
 720     outeriter        += nri;
 721
 722     /* Update outer/inner flops */
 723
 724     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 725 }
 726 /*
 727  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 728  * Electrostatics interaction: Ewald
 729  * VdW interaction:            LennardJones
 730  * Geometry:                   Water4-Particle
 731  * Calculate force/pot:        Force
 732  */
 733 void
 734 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 735                     (t_nblist                    * gmx_restrict       nlist,
 736                      rvec                        * gmx_restrict          xx,
 737                      rvec                        * gmx_restrict          ff,
 738                      t_forcerec                  * gmx_restrict          fr,
 739                      t_mdatoms                   * gmx_restrict     mdatoms,
 740                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 741                      t_nrnb                      * gmx_restrict        nrnb)
 742 {
 743     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 744      * just 0 for non-waters.
 745      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 746      * jnr indices corresponding to data put in the four positions in the SIMD register.
 747      */
 748     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 749     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 750     int              jnrA,jnrB;
 751     int              j_coord_offsetA,j_coord_offsetB;
 752     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 753     real             rcutoff_scalar;
 754     real             *shiftvec,*fshift,*x,*f;
 755     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 756     int              vdwioffset0;
 757     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 758     int              vdwioffset1;
 759     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 760     int              vdwioffset2;
 761     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 762     int              vdwioffset3;
 763     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 764     int              vdwjidx0A,vdwjidx0B;
 765     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 766     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 767     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 768     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 769     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 770     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 771     real             *charge;
 772     int              nvdwtype;
 773     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 774     int              *vdwtype;
 775     real             *vdwparam;
 776     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 777     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 778     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 779     real             *ewtab;
 780     _fjsp_v2r8       itab_tmp;
 781     _fjsp_v2r8       dummy_mask,cutoff_mask;
 782     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 783     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 784     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 785
 786     x                = xx[0];
 787     f                = ff[0];
 788
 789     nri              = nlist->nri;
 790     iinr             = nlist->iinr;
 791     jindex           = nlist->jindex;
 792     jjnr             = nlist->jjnr;
 793     shiftidx         = nlist->shift;
 794     gid              = nlist->gid;
 795     shiftvec         = fr->shift_vec[0];
 796     fshift           = fr->fshift[0];
 797     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 798     charge           = mdatoms->chargeA;
 799     nvdwtype         = fr->ntype;
 800     vdwparam         = fr->nbfp;
 801     vdwtype          = mdatoms->typeA;
 802
 803     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 804     ewtab            = fr->ic->tabq_coul_F;
 805     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 806     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 807
 808     /* Setup water-specific parameters */
 809     inr              = nlist->iinr[0];
 810     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 811     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 812     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 813     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 814
 815     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 816     rcutoff_scalar   = fr->rcoulomb;
 817     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 818     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 819
 820     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 821     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 822
 823     /* Avoid stupid compiler warnings */
 824     jnrA = jnrB = 0;
 825     j_coord_offsetA = 0;
 826     j_coord_offsetB = 0;
 827
 828     outeriter        = 0;
 829     inneriter        = 0;
 830
 831     /* Start outer loop over neighborlists */
 832     for(iidx=0; iidx<nri; iidx++)
 833     {
 834         /* Load shift vector for this list */
 835         i_shift_offset   = DIM*shiftidx[iidx];
 836
 837         /* Load limits for loop over neighbors */
 838         j_index_start    = jindex[iidx];
 839         j_index_end      = jindex[iidx+1];
 840
 841         /* Get outer coordinate index */
 842         inr              = iinr[iidx];
 843         i_coord_offset   = DIM*inr;
 844
 845         /* Load i particle coords and add shift vector */
 846         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 847                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 848
 849         fix0             = _fjsp_setzero_v2r8();
 850         fiy0             = _fjsp_setzero_v2r8();
 851         fiz0             = _fjsp_setzero_v2r8();
 852         fix1             = _fjsp_setzero_v2r8();
 853         fiy1             = _fjsp_setzero_v2r8();
 854         fiz1             = _fjsp_setzero_v2r8();
 855         fix2             = _fjsp_setzero_v2r8();
 856         fiy2             = _fjsp_setzero_v2r8();
 857         fiz2             = _fjsp_setzero_v2r8();
 858         fix3             = _fjsp_setzero_v2r8();
 859         fiy3             = _fjsp_setzero_v2r8();
 860         fiz3             = _fjsp_setzero_v2r8();
 861
 862         /* Start inner kernel loop */
 863         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 864         {
 865
 866             /* Get j neighbor index, and coordinate index */
 867             jnrA             = jjnr[jidx];
 868             jnrB             = jjnr[jidx+1];
 869             j_coord_offsetA  = DIM*jnrA;
 870             j_coord_offsetB  = DIM*jnrB;
 871
 872             /* load j atom coordinates */
 873             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 874                                               &jx0,&jy0,&jz0);
 875
 876             /* Calculate displacement vector */
 877             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 878             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 879             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 880             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 881             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 882             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 883             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 884             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 885             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 886             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 887             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 888             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 889
 890             /* Calculate squared distance and things based on it */
 891             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 892             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 893             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 894             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 895
 896             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 897             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 898             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 899
 900             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 901             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 902             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 903             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 904
 905             /* Load parameters for j particles */
 906             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 907             vdwjidx0A        = 2*vdwtype[jnrA+0];
 908             vdwjidx0B        = 2*vdwtype[jnrB+0];
 909
 910             fjx0             = _fjsp_setzero_v2r8();
 911             fjy0             = _fjsp_setzero_v2r8();
 912             fjz0             = _fjsp_setzero_v2r8();
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 919             {
 920
 921             /* Compute parameters for interactions between i and j atoms */
 922             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 923                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 924
 925             /* LENNARD-JONES DISPERSION/REPULSION */
 926
 927             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 928             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 929
 930             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 931
 932             fscal            = fvdw;
 933
 934             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 935
 936             /* Update vectorial force */
 937             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 938             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 939             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 940
 941             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 942             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 943             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 944
 945             }
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 952             {
 953
 954             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 955
 956             /* Compute parameters for interactions between i and j atoms */
 957             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 958
 959             /* EWALD ELECTROSTATICS */
 960
 961             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 962             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 963             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 964             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 965             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 966
 967             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 968                                          &ewtabF,&ewtabFn);
 969             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 970             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 971
 972             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 973
 974             fscal            = felec;
 975
 976             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 977
 978             /* Update vectorial force */
 979             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 980             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 981             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 982
 983             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 984             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 985             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 986
 987             }
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 994             {
 995
 996             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 997
 998             /* Compute parameters for interactions between i and j atoms */
 999             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1000
1001             /* EWALD ELECTROSTATICS */
1002
1003             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1004             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1005             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1006             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1007             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1008
1009             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1010                                          &ewtabF,&ewtabFn);
1011             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1012             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1013
1014             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1015
1016             fscal            = felec;
1017
1018             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1019
1020             /* Update vectorial force */
1021             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1022             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1023             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1024
1025             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1026             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1027             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1028
1029             }
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1036             {
1037
1038             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1039
1040             /* Compute parameters for interactions between i and j atoms */
1041             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1042
1043             /* EWALD ELECTROSTATICS */
1044
1045             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1046             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1047             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1048             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1049             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1050
1051             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1052                                          &ewtabF,&ewtabFn);
1053             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1054             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1055
1056             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1057
1058             fscal            = felec;
1059
1060             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1061
1062             /* Update vectorial force */
1063             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1064             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1065             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1066
1067             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1068             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1069             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1070
1071             }
1072
1073             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1074
1075             /* Inner loop uses 162 flops */
1076         }
1077
1078         if(jidx<j_index_end)
1079         {
1080
1081             jnrA             = jjnr[jidx];
1082             j_coord_offsetA  = DIM*jnrA;
1083
1084             /* load j atom coordinates */
1085             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1086                                               &jx0,&jy0,&jz0);
1087
1088             /* Calculate displacement vector */
1089             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1090             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1091             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1092             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1093             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1094             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1095             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1096             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1097             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1098             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1099             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1100             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1101
1102             /* Calculate squared distance and things based on it */
1103             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1104             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1105             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1106             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1107
1108             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1109             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1110             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1111
1112             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1113             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1114             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1115             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1116
1117             /* Load parameters for j particles */
1118             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1119             vdwjidx0A        = 2*vdwtype[jnrA+0];
1120
1121             fjx0             = _fjsp_setzero_v2r8();
1122             fjy0             = _fjsp_setzero_v2r8();
1123             fjz0             = _fjsp_setzero_v2r8();
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1130             {
1131
1132             /* Compute parameters for interactions between i and j atoms */
1133             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1134
1135             /* LENNARD-JONES DISPERSION/REPULSION */
1136
1137             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1138             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1139
1140             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1141
1142             fscal            = fvdw;
1143
1144             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1145
1146             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1147
1148             /* Update vectorial force */
1149             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1150             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1151             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1152
1153             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1154             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1155             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1156
1157             }
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1164             {
1165
1166             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1167
1168             /* Compute parameters for interactions between i and j atoms */
1169             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1170
1171             /* EWALD ELECTROSTATICS */
1172
1173             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1175             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1176             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1177             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1178
1179             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1180             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1181             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1182
1183             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1184
1185             fscal            = felec;
1186
1187             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1188
1189             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1190
1191             /* Update vectorial force */
1192             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1193             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1194             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1195
1196             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1197             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1198             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1199
1200             }
1201
1202             /**************************
1203              * CALCULATE INTERACTIONS *
1204              **************************/
1205
1206             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1207             {
1208
1209             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1210
1211             /* Compute parameters for interactions between i and j atoms */
1212             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1213
1214             /* EWALD ELECTROSTATICS */
1215
1216             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1217             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1218             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1219             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1220             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1221
1222             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1223             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1224             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1225
1226             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1227
1228             fscal            = felec;
1229
1230             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1231
1232             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1233
1234             /* Update vectorial force */
1235             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1236             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1237             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1238
1239             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1240             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1241             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1242
1243             }
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1250             {
1251
1252             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1253
1254             /* Compute parameters for interactions between i and j atoms */
1255             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1256
1257             /* EWALD ELECTROSTATICS */
1258
1259             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1261             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1262             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1263             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1264
1265             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1266             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1267             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1268
1269             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1270
1271             fscal            = felec;
1272
1273             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1274
1275             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1276
1277             /* Update vectorial force */
1278             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1279             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1280             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1281
1282             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1283             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1284             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1285
1286             }
1287
1288             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1289
1290             /* Inner loop uses 162 flops */
1291         }
1292
1293         /* End of innermost loop */
1294
1295         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1296                                               f+i_coord_offset,fshift+i_shift_offset);
1297
1298         /* Increment number of inner iterations */
1299         inneriter                  += j_index_end - j_index_start;
1300
1301         /* Outer loop uses 24 flops */
1302     }
1303
1304     /* Increment number of outer iterations */
1305     outeriter        += nri;
1306
1307     /* Update outer/inner flops */
1308
1309     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*162);
1310 }