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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  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
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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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/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                      struct 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->ic->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->ic->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->ic->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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 499                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 500
 501             /* LENNARD-JONES DISPERSION/REPULSION */
 502
 503             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 504             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 505             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 506             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 507                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 508             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 509
 510             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 514             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 515             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 516
 517             fscal            = fvdw;
 518
 519             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 520
 521             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 522
 523             /* Update vectorial force */
 524             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 525             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 526             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 527
 528             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 529             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 530             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 531
 532             }
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 539             {
 540
 541             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 542
 543             /* Compute parameters for interactions between i and j atoms */
 544             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 545
 546             /* EWALD ELECTROSTATICS */
 547
 548             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 549             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 550             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 551             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 552             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 553
 554             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 555             ewtabD           = _fjsp_setzero_v2r8();
 556             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 557             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 558             ewtabFn          = _fjsp_setzero_v2r8();
 559             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 560             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 561             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 562             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 563             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 564
 565             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 566
 567             /* Update potential sum for this i atom from the interaction with this j atom. */
 568             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 569             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 570             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 575
 576             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 577
 578             /* Update vectorial force */
 579             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 580             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 581             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 582
 583             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 584             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 585             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 586
 587             }
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 594             {
 595
 596             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 597
 598             /* Compute parameters for interactions between i and j atoms */
 599             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 600
 601             /* EWALD ELECTROSTATICS */
 602
 603             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 604             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 605             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 606             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 607             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 608
 609             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 610             ewtabD           = _fjsp_setzero_v2r8();
 611             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 612             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 613             ewtabFn          = _fjsp_setzero_v2r8();
 614             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 615             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 616             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 617             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 618             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 619
 620             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 621
 622             /* Update potential sum for this i atom from the interaction with this j atom. */
 623             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 624             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 625             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 626
 627             fscal            = felec;
 628
 629             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 630
 631             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 632
 633             /* Update vectorial force */
 634             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 635             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 636             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 637
 638             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 639             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 640             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 641
 642             }
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
 649             {
 650
 651             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 652
 653             /* Compute parameters for interactions between i and j atoms */
 654             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 655
 656             /* EWALD ELECTROSTATICS */
 657
 658             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 659             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 660             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 661             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 662             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 663
 664             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 665             ewtabD           = _fjsp_setzero_v2r8();
 666             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 667             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 668             ewtabFn          = _fjsp_setzero_v2r8();
 669             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 670             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 671             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 672             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv30,sh_ewald),velec));
 673             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 674
 675             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
 676
 677             /* Update potential sum for this i atom from the interaction with this j atom. */
 678             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 679             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 680             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 681
 682             fscal            = felec;
 683
 684             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 685
 686             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 687
 688             /* Update vectorial force */
 689             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 690             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 691             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 692
 693             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 694             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 695             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 696
 697             }
 698
 699             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 700
 701             /* Inner loop uses 194 flops */
 702         }
 703
 704         /* End of innermost loop */
 705
 706         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 707                                               f+i_coord_offset,fshift+i_shift_offset);
 708
 709         ggid                        = gid[iidx];
 710         /* Update potential energies */
 711         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 712         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 713
 714         /* Increment number of inner iterations */
 715         inneriter                  += j_index_end - j_index_start;
 716
 717         /* Outer loop uses 26 flops */
 718     }
 719
 720     /* Increment number of outer iterations */
 721     outeriter        += nri;
 722
 723     /* Update outer/inner flops */
 724
 725     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 726 }
 727 /*
 728  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 729  * Electrostatics interaction: Ewald
 730  * VdW interaction:            LennardJones
 731  * Geometry:                   Water4-Particle
 732  * Calculate force/pot:        Force
 733  */
 734 void
 735 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sparc64_hpc_ace_double
 736                     (t_nblist                    * gmx_restrict       nlist,
 737                      rvec                        * gmx_restrict          xx,
 738                      rvec                        * gmx_restrict          ff,
 739                      struct t_forcerec           * gmx_restrict          fr,
 740                      t_mdatoms                   * gmx_restrict     mdatoms,
 741                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 742                      t_nrnb                      * gmx_restrict        nrnb)
 743 {
 744     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 745      * just 0 for non-waters.
 746      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 747      * jnr indices corresponding to data put in the four positions in the SIMD register.
 748      */
 749     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 750     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 751     int              jnrA,jnrB;
 752     int              j_coord_offsetA,j_coord_offsetB;
 753     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 754     real             rcutoff_scalar;
 755     real             *shiftvec,*fshift,*x,*f;
 756     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 757     int              vdwioffset0;
 758     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 759     int              vdwioffset1;
 760     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 761     int              vdwioffset2;
 762     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 763     int              vdwioffset3;
 764     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 765     int              vdwjidx0A,vdwjidx0B;
 766     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 767     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 768     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 769     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 770     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 771     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 772     real             *charge;
 773     int              nvdwtype;
 774     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 775     int              *vdwtype;
 776     real             *vdwparam;
 777     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 778     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 779     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 780     real             *ewtab;
 781     _fjsp_v2r8       itab_tmp;
 782     _fjsp_v2r8       dummy_mask,cutoff_mask;
 783     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 784     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 785     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 786
 787     x                = xx[0];
 788     f                = ff[0];
 789
 790     nri              = nlist->nri;
 791     iinr             = nlist->iinr;
 792     jindex           = nlist->jindex;
 793     jjnr             = nlist->jjnr;
 794     shiftidx         = nlist->shift;
 795     gid              = nlist->gid;
 796     shiftvec         = fr->shift_vec[0];
 797     fshift           = fr->fshift[0];
 798     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 799     charge           = mdatoms->chargeA;
 800     nvdwtype         = fr->ntype;
 801     vdwparam         = fr->nbfp;
 802     vdwtype          = mdatoms->typeA;
 803
 804     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 805     ewtab            = fr->ic->tabq_coul_F;
 806     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 807     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 808
 809     /* Setup water-specific parameters */
 810     inr              = nlist->iinr[0];
 811     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 812     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 813     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 814     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 815
 816     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 817     rcutoff_scalar   = fr->ic->rcoulomb;
 818     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 819     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 820
 821     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 822     rvdw             = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
 823
 824     /* Avoid stupid compiler warnings */
 825     jnrA = jnrB = 0;
 826     j_coord_offsetA = 0;
 827     j_coord_offsetB = 0;
 828
 829     outeriter        = 0;
 830     inneriter        = 0;
 831
 832     /* Start outer loop over neighborlists */
 833     for(iidx=0; iidx<nri; iidx++)
 834     {
 835         /* Load shift vector for this list */
 836         i_shift_offset   = DIM*shiftidx[iidx];
 837
 838         /* Load limits for loop over neighbors */
 839         j_index_start    = jindex[iidx];
 840         j_index_end      = jindex[iidx+1];
 841
 842         /* Get outer coordinate index */
 843         inr              = iinr[iidx];
 844         i_coord_offset   = DIM*inr;
 845
 846         /* Load i particle coords and add shift vector */
 847         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 848                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 849
 850         fix0             = _fjsp_setzero_v2r8();
 851         fiy0             = _fjsp_setzero_v2r8();
 852         fiz0             = _fjsp_setzero_v2r8();
 853         fix1             = _fjsp_setzero_v2r8();
 854         fiy1             = _fjsp_setzero_v2r8();
 855         fiz1             = _fjsp_setzero_v2r8();
 856         fix2             = _fjsp_setzero_v2r8();
 857         fiy2             = _fjsp_setzero_v2r8();
 858         fiz2             = _fjsp_setzero_v2r8();
 859         fix3             = _fjsp_setzero_v2r8();
 860         fiy3             = _fjsp_setzero_v2r8();
 861         fiz3             = _fjsp_setzero_v2r8();
 862
 863         /* Start inner kernel loop */
 864         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 865         {
 866
 867             /* Get j neighbor index, and coordinate index */
 868             jnrA             = jjnr[jidx];
 869             jnrB             = jjnr[jidx+1];
 870             j_coord_offsetA  = DIM*jnrA;
 871             j_coord_offsetB  = DIM*jnrB;
 872
 873             /* load j atom coordinates */
 874             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 875                                               &jx0,&jy0,&jz0);
 876
 877             /* Calculate displacement vector */
 878             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 879             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 880             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 881             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 882             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 883             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 884             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 885             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 886             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 887             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 888             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 889             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 890
 891             /* Calculate squared distance and things based on it */
 892             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 893             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 894             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 895             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 896
 897             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 898             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 899             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 900
 901             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 902             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 903             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 904             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 905
 906             /* Load parameters for j particles */
 907             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 908             vdwjidx0A        = 2*vdwtype[jnrA+0];
 909             vdwjidx0B        = 2*vdwtype[jnrB+0];
 910
 911             fjx0             = _fjsp_setzero_v2r8();
 912             fjy0             = _fjsp_setzero_v2r8();
 913             fjz0             = _fjsp_setzero_v2r8();
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 920             {
 921
 922             /* Compute parameters for interactions between i and j atoms */
 923             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 924                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 925
 926             /* LENNARD-JONES DISPERSION/REPULSION */
 927
 928             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 929             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 930
 931             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 932
 933             fscal            = fvdw;
 934
 935             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 936
 937             /* Update vectorial force */
 938             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 939             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 940             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 941
 942             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 943             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 944             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 945
 946             }
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 953             {
 954
 955             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 959
 960             /* EWALD ELECTROSTATICS */
 961
 962             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 963             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 964             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 965             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 966             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 967
 968             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 969                                          &ewtabF,&ewtabFn);
 970             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 971             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 972
 973             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 974
 975             fscal            = felec;
 976
 977             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 978
 979             /* Update vectorial force */
 980             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 981             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 982             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 983
 984             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 985             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 986             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 987
 988             }
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 995             {
 996
 997             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 998
 999             /* Compute parameters for interactions between i and j atoms */
1000             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1001
1002             /* EWALD ELECTROSTATICS */
1003
1004             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1005             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1006             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1007             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1008             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1009
1010             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1011                                          &ewtabF,&ewtabFn);
1012             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1013             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1014
1015             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1016
1017             fscal            = felec;
1018
1019             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1020
1021             /* Update vectorial force */
1022             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1023             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1024             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1025
1026             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1027             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1028             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1029
1030             }
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1037             {
1038
1039             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1040
1041             /* Compute parameters for interactions between i and j atoms */
1042             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1043
1044             /* EWALD ELECTROSTATICS */
1045
1046             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1047             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1048             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1049             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1050             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1051
1052             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1053                                          &ewtabF,&ewtabFn);
1054             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1055             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1056
1057             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1058
1059             fscal            = felec;
1060
1061             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1062
1063             /* Update vectorial force */
1064             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1065             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1066             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1067
1068             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1069             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1070             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1071
1072             }
1073
1074             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1075
1076             /* Inner loop uses 162 flops */
1077         }
1078
1079         if(jidx<j_index_end)
1080         {
1081
1082             jnrA             = jjnr[jidx];
1083             j_coord_offsetA  = DIM*jnrA;
1084
1085             /* load j atom coordinates */
1086             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1087                                               &jx0,&jy0,&jz0);
1088
1089             /* Calculate displacement vector */
1090             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1091             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1092             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1093             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1094             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1095             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1096             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1097             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1098             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1099             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1100             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1101             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1102
1103             /* Calculate squared distance and things based on it */
1104             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1105             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1106             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1107             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1108
1109             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1110             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1111             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1112
1113             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1114             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1115             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1116             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1117
1118             /* Load parameters for j particles */
1119             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1120             vdwjidx0A        = 2*vdwtype[jnrA+0];
1121
1122             fjx0             = _fjsp_setzero_v2r8();
1123             fjy0             = _fjsp_setzero_v2r8();
1124             fjz0             = _fjsp_setzero_v2r8();
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1131             {
1132
1133             /* Compute parameters for interactions between i and j atoms */
1134             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1135                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1136
1137             /* LENNARD-JONES DISPERSION/REPULSION */
1138
1139             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1140             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1141
1142             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1143
1144             fscal            = fvdw;
1145
1146             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1147
1148             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1149
1150             /* Update vectorial force */
1151             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1152             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1153             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1154
1155             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1156             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1157             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1158
1159             }
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1166             {
1167
1168             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1169
1170             /* Compute parameters for interactions between i and j atoms */
1171             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1172
1173             /* EWALD ELECTROSTATICS */
1174
1175             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1176             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1177             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1178             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1179             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1180
1181             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1182             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1183             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1184
1185             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1186
1187             fscal            = felec;
1188
1189             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1190
1191             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1192
1193             /* Update vectorial force */
1194             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1195             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1196             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1197
1198             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1199             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1200             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1201
1202             }
1203
1204             /**************************
1205              * CALCULATE INTERACTIONS *
1206              **************************/
1207
1208             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1209             {
1210
1211             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1212
1213             /* Compute parameters for interactions between i and j atoms */
1214             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1215
1216             /* EWALD ELECTROSTATICS */
1217
1218             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1219             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1220             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1221             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1222             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1223
1224             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1225             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1226             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1227
1228             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1229
1230             fscal            = felec;
1231
1232             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1233
1234             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1235
1236             /* Update vectorial force */
1237             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1238             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1239             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1240
1241             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1242             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1243             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1244
1245             }
1246
1247             /**************************
1248              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1252             {
1253
1254             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1255
1256             /* Compute parameters for interactions between i and j atoms */
1257             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1258
1259             /* EWALD ELECTROSTATICS */
1260
1261             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1263             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1264             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1265             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1266
1267             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1268             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1269             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1270
1271             cutoff_mask      = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1272
1273             fscal            = felec;
1274
1275             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1276
1277             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1278
1279             /* Update vectorial force */
1280             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1281             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1282             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1283
1284             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1285             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1286             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1287
1288             }
1289
1290             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1291
1292             /* Inner loop uses 162 flops */
1293         }
1294
1295         /* End of innermost loop */
1296
1297         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1298                                               f+i_coord_offset,fshift+i_shift_offset);
1299
1300         /* Increment number of inner iterations */
1301         inneriter                  += j_index_end - j_index_start;
1302
1303         /* Outer loop uses 24 flops */
1304     }
1305
1306     /* Increment number of outer iterations */
1307     outeriter        += nri;
1308
1309     /* Update outer/inner flops */
1310
1311     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*162);
1312 }