src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
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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_ElecCSTab_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_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       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 102     real             *vftab;
 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     vftab            = kernel_data->table_elec_vdw->data;
 127     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 132     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 133     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     /* Start outer loop over neighborlists */
 145     for(iidx=0; iidx<nri; iidx++)
 146     {
 147         /* Load shift vector for this list */
 148         i_shift_offset   = DIM*shiftidx[iidx];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 160                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 161
 162         fix0             = _fjsp_setzero_v2r8();
 163         fiy0             = _fjsp_setzero_v2r8();
 164         fiz0             = _fjsp_setzero_v2r8();
 165         fix1             = _fjsp_setzero_v2r8();
 166         fiy1             = _fjsp_setzero_v2r8();
 167         fiz1             = _fjsp_setzero_v2r8();
 168         fix2             = _fjsp_setzero_v2r8();
 169         fiy2             = _fjsp_setzero_v2r8();
 170         fiz2             = _fjsp_setzero_v2r8();
 171         fix3             = _fjsp_setzero_v2r8();
 172         fiy3             = _fjsp_setzero_v2r8();
 173         fiz3             = _fjsp_setzero_v2r8();
 174
 175         /* Reset potential sums */
 176         velecsum         = _fjsp_setzero_v2r8();
 177         vvdwsum          = _fjsp_setzero_v2r8();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188
 189             /* load j atom coordinates */
 190             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                               &jx0,&jy0,&jz0);
 192
 193             /* Calculate displacement vector */
 194             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 195             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 196             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 197             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 198             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 199             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 200             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 201             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 202             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 203             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 204             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 205             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 209             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 210             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 211             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 212
 213             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 214             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 215             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 216             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 217
 218             /* Load parameters for j particles */
 219             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222
 223             fjx0             = _fjsp_setzero_v2r8();
 224             fjy0             = _fjsp_setzero_v2r8();
 225             fjz0             = _fjsp_setzero_v2r8();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 232
 233             /* Compute parameters for interactions between i and j atoms */
 234             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 235                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 236
 237             /* Calculate table index by multiplying r with table scale and truncate to integer */
 238             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 239             itab_tmp         = _fjsp_dtox_v2r8(rt);
 240             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 241             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 242             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 243
 244             vfconv.i[0]     *= 12;
 245             vfconv.i[1]     *= 12;
 246
 247             /* CUBIC SPLINE TABLE DISPERSION */
 248             vfconv.i[0]       += 4;
 249             vfconv.i[1]       += 4;
 250             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 251             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 252             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 253             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 254             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 255             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 256             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 257             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 258             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 259             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 260             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 261
 262             /* CUBIC SPLINE TABLE REPULSION */
 263             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 264             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 265             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 266             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 267             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 268             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 269             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 270             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 271             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 272             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 273             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 274             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 275             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 279
 280             fscal            = fvdw;
 281
 282             /* Update vectorial force */
 283             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 284             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 285             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 286
 287             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 288             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 289             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 296
 297             /* Compute parameters for interactions between i and j atoms */
 298             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 299
 300             /* Calculate table index by multiplying r with table scale and truncate to integer */
 301             rt               = _fjsp_mul_v2r8(r10,vftabscale);
 302             itab_tmp         = _fjsp_dtox_v2r8(rt);
 303             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 304             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 305             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 306
 307             vfconv.i[0]     *= 12;
 308             vfconv.i[1]     *= 12;
 309
 310             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 311             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 312             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 313             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 314             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 315             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 316             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 317             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 318             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 319             velec            = _fjsp_mul_v2r8(qq10,VV);
 320             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 321             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 325
 326             fscal            = felec;
 327
 328             /* Update vectorial force */
 329             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 330             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 331             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 332
 333             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 334             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 335             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 347             rt               = _fjsp_mul_v2r8(r20,vftabscale);
 348             itab_tmp         = _fjsp_dtox_v2r8(rt);
 349             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 350             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 351             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 352
 353             vfconv.i[0]     *= 12;
 354             vfconv.i[1]     *= 12;
 355
 356             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 357             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 358             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 359             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 360             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 361             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 362             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 363             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 364             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 365             velec            = _fjsp_mul_v2r8(qq20,VV);
 366             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 367             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 371
 372             fscal            = felec;
 373
 374             /* Update vectorial force */
 375             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 376             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 377             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 378
 379             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 380             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 381             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 388
 389             /* Compute parameters for interactions between i and j atoms */
 390             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 391
 392             /* Calculate table index by multiplying r with table scale and truncate to integer */
 393             rt               = _fjsp_mul_v2r8(r30,vftabscale);
 394             itab_tmp         = _fjsp_dtox_v2r8(rt);
 395             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 396             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 397             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 398
 399             vfconv.i[0]     *= 12;
 400             vfconv.i[1]     *= 12;
 401
 402             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 403             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 404             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 405             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 406             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 407             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 408             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 409             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 410             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 411             velec            = _fjsp_mul_v2r8(qq30,VV);
 412             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 413             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             /* Update vectorial force */
 421             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 422             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 423             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 424
 425             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 426             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 427             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 428
 429             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 430
 431             /* Inner loop uses 200 flops */
 432         }
 433
 434         if(jidx<j_index_end)
 435         {
 436
 437             jnrA             = jjnr[jidx];
 438             j_coord_offsetA  = DIM*jnrA;
 439
 440             /* load j atom coordinates */
 441             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 442                                               &jx0,&jy0,&jz0);
 443
 444             /* Calculate displacement vector */
 445             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 446             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 447             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 448             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 449             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 450             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 451             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 452             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 453             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 454             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 455             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 456             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 457
 458             /* Calculate squared distance and things based on it */
 459             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 460             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 461             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 462             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 463
 464             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 465             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 466             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 467             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 468
 469             /* Load parameters for j particles */
 470             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 471             vdwjidx0A        = 2*vdwtype[jnrA+0];
 472
 473             fjx0             = _fjsp_setzero_v2r8();
 474             fjy0             = _fjsp_setzero_v2r8();
 475             fjz0             = _fjsp_setzero_v2r8();
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 482
 483             /* Compute parameters for interactions between i and j atoms */
 484             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 485
 486             /* Calculate table index by multiplying r with table scale and truncate to integer */
 487             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 488             itab_tmp         = _fjsp_dtox_v2r8(rt);
 489             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 490             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 491             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 492
 493             vfconv.i[0]     *= 12;
 494             vfconv.i[1]     *= 12;
 495
 496             /* CUBIC SPLINE TABLE DISPERSION */
 497             vfconv.i[0]       += 4;
 498             vfconv.i[1]       += 4;
 499             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 500             F                = _fjsp_setzero_v2r8();
 501             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 502             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 503             H                = _fjsp_setzero_v2r8();
 504             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 505             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 506             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 507             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 508             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 509             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 510
 511             /* CUBIC SPLINE TABLE REPULSION */
 512             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 513             F                = _fjsp_setzero_v2r8();
 514             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 515             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 516             H                = _fjsp_setzero_v2r8();
 517             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 518             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 519             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 520             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 521             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 522             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 523             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 524             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 525
 526             /* Update potential sum for this i atom from the interaction with this j atom. */
 527             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 528             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 529
 530             fscal            = fvdw;
 531
 532             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 533
 534             /* Update vectorial force */
 535             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 536             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 537             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 538
 539             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 540             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 541             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 548
 549             /* Compute parameters for interactions between i and j atoms */
 550             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 551
 552             /* Calculate table index by multiplying r with table scale and truncate to integer */
 553             rt               = _fjsp_mul_v2r8(r10,vftabscale);
 554             itab_tmp         = _fjsp_dtox_v2r8(rt);
 555             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 556             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 557             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 558
 559             vfconv.i[0]     *= 12;
 560             vfconv.i[1]     *= 12;
 561
 562             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 563             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 564             F                = _fjsp_setzero_v2r8();
 565             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 566             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 567             H                = _fjsp_setzero_v2r8();
 568             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 569             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 570             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 571             velec            = _fjsp_mul_v2r8(qq10,VV);
 572             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 573             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 577             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 582
 583             /* Update vectorial force */
 584             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 585             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 586             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 587
 588             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 589             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 590             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 602             rt               = _fjsp_mul_v2r8(r20,vftabscale);
 603             itab_tmp         = _fjsp_dtox_v2r8(rt);
 604             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 605             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 606             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 607
 608             vfconv.i[0]     *= 12;
 609             vfconv.i[1]     *= 12;
 610
 611             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 612             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 613             F                = _fjsp_setzero_v2r8();
 614             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 615             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 616             H                = _fjsp_setzero_v2r8();
 617             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 618             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 619             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 620             velec            = _fjsp_mul_v2r8(qq20,VV);
 621             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 622             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
 623
 624             /* Update potential sum for this i atom from the interaction with this j atom. */
 625             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 626             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 627
 628             fscal            = felec;
 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              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 646
 647             /* Compute parameters for interactions between i and j atoms */
 648             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 649
 650             /* Calculate table index by multiplying r with table scale and truncate to integer */
 651             rt               = _fjsp_mul_v2r8(r30,vftabscale);
 652             itab_tmp         = _fjsp_dtox_v2r8(rt);
 653             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 654             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 655             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 656
 657             vfconv.i[0]     *= 12;
 658             vfconv.i[1]     *= 12;
 659
 660             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 661             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 662             F                = _fjsp_setzero_v2r8();
 663             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 664             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 665             H                = _fjsp_setzero_v2r8();
 666             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 667             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 668             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 669             velec            = _fjsp_mul_v2r8(qq30,VV);
 670             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 671             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
 672
 673             /* Update potential sum for this i atom from the interaction with this j atom. */
 674             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 675             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 676
 677             fscal            = felec;
 678
 679             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 680
 681             /* Update vectorial force */
 682             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 683             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 684             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 685
 686             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 687             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 688             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 689
 690             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 691
 692             /* Inner loop uses 200 flops */
 693         }
 694
 695         /* End of innermost loop */
 696
 697         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 698                                               f+i_coord_offset,fshift+i_shift_offset);
 699
 700         ggid                        = gid[iidx];
 701         /* Update potential energies */
 702         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 703         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 704
 705         /* Increment number of inner iterations */
 706         inneriter                  += j_index_end - j_index_start;
 707
 708         /* Outer loop uses 26 flops */
 709     }
 710
 711     /* Increment number of outer iterations */
 712     outeriter        += nri;
 713
 714     /* Update outer/inner flops */
 715
 716     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*200);
 717 }
 718 /*
 719  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 720  * Electrostatics interaction: CubicSplineTable
 721  * VdW interaction:            CubicSplineTable
 722  * Geometry:                   Water4-Particle
 723  * Calculate force/pot:        Force
 724  */
 725 void
 726 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 727                     (t_nblist                    * gmx_restrict       nlist,
 728                      rvec                        * gmx_restrict          xx,
 729                      rvec                        * gmx_restrict          ff,
 730                      t_forcerec                  * gmx_restrict          fr,
 731                      t_mdatoms                   * gmx_restrict     mdatoms,
 732                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 733                      t_nrnb                      * gmx_restrict        nrnb)
 734 {
 735     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 736      * just 0 for non-waters.
 737      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 738      * jnr indices corresponding to data put in the four positions in the SIMD register.
 739      */
 740     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 741     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 742     int              jnrA,jnrB;
 743     int              j_coord_offsetA,j_coord_offsetB;
 744     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 745     real             rcutoff_scalar;
 746     real             *shiftvec,*fshift,*x,*f;
 747     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 748     int              vdwioffset0;
 749     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 750     int              vdwioffset1;
 751     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 752     int              vdwioffset2;
 753     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 754     int              vdwioffset3;
 755     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 756     int              vdwjidx0A,vdwjidx0B;
 757     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 758     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 759     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 760     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 761     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 762     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 763     real             *charge;
 764     int              nvdwtype;
 765     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 766     int              *vdwtype;
 767     real             *vdwparam;
 768     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 769     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 770     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 771     real             *vftab;
 772     _fjsp_v2r8       itab_tmp;
 773     _fjsp_v2r8       dummy_mask,cutoff_mask;
 774     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 775     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 776     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 777
 778     x                = xx[0];
 779     f                = ff[0];
 780
 781     nri              = nlist->nri;
 782     iinr             = nlist->iinr;
 783     jindex           = nlist->jindex;
 784     jjnr             = nlist->jjnr;
 785     shiftidx         = nlist->shift;
 786     gid              = nlist->gid;
 787     shiftvec         = fr->shift_vec[0];
 788     fshift           = fr->fshift[0];
 789     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 790     charge           = mdatoms->chargeA;
 791     nvdwtype         = fr->ntype;
 792     vdwparam         = fr->nbfp;
 793     vdwtype          = mdatoms->typeA;
 794
 795     vftab            = kernel_data->table_elec_vdw->data;
 796     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
 797
 798     /* Setup water-specific parameters */
 799     inr              = nlist->iinr[0];
 800     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 801     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 802     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 803     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 804
 805     /* Avoid stupid compiler warnings */
 806     jnrA = jnrB = 0;
 807     j_coord_offsetA = 0;
 808     j_coord_offsetB = 0;
 809
 810     outeriter        = 0;
 811     inneriter        = 0;
 812
 813     /* Start outer loop over neighborlists */
 814     for(iidx=0; iidx<nri; iidx++)
 815     {
 816         /* Load shift vector for this list */
 817         i_shift_offset   = DIM*shiftidx[iidx];
 818
 819         /* Load limits for loop over neighbors */
 820         j_index_start    = jindex[iidx];
 821         j_index_end      = jindex[iidx+1];
 822
 823         /* Get outer coordinate index */
 824         inr              = iinr[iidx];
 825         i_coord_offset   = DIM*inr;
 826
 827         /* Load i particle coords and add shift vector */
 828         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 829                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 830
 831         fix0             = _fjsp_setzero_v2r8();
 832         fiy0             = _fjsp_setzero_v2r8();
 833         fiz0             = _fjsp_setzero_v2r8();
 834         fix1             = _fjsp_setzero_v2r8();
 835         fiy1             = _fjsp_setzero_v2r8();
 836         fiz1             = _fjsp_setzero_v2r8();
 837         fix2             = _fjsp_setzero_v2r8();
 838         fiy2             = _fjsp_setzero_v2r8();
 839         fiz2             = _fjsp_setzero_v2r8();
 840         fix3             = _fjsp_setzero_v2r8();
 841         fiy3             = _fjsp_setzero_v2r8();
 842         fiz3             = _fjsp_setzero_v2r8();
 843
 844         /* Start inner kernel loop */
 845         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 846         {
 847
 848             /* Get j neighbor index, and coordinate index */
 849             jnrA             = jjnr[jidx];
 850             jnrB             = jjnr[jidx+1];
 851             j_coord_offsetA  = DIM*jnrA;
 852             j_coord_offsetB  = DIM*jnrB;
 853
 854             /* load j atom coordinates */
 855             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 856                                               &jx0,&jy0,&jz0);
 857
 858             /* Calculate displacement vector */
 859             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 860             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 861             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 862             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 863             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 864             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 865             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 866             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 867             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 868             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 869             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 870             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 871
 872             /* Calculate squared distance and things based on it */
 873             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 874             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 875             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 876             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 877
 878             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 879             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 880             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 881             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 882
 883             /* Load parameters for j particles */
 884             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 885             vdwjidx0A        = 2*vdwtype[jnrA+0];
 886             vdwjidx0B        = 2*vdwtype[jnrB+0];
 887
 888             fjx0             = _fjsp_setzero_v2r8();
 889             fjy0             = _fjsp_setzero_v2r8();
 890             fjz0             = _fjsp_setzero_v2r8();
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 897
 898             /* Compute parameters for interactions between i and j atoms */
 899             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 900                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 901
 902             /* Calculate table index by multiplying r with table scale and truncate to integer */
 903             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 904             itab_tmp         = _fjsp_dtox_v2r8(rt);
 905             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 906             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 907             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 908
 909             vfconv.i[0]     *= 12;
 910             vfconv.i[1]     *= 12;
 911
 912             /* CUBIC SPLINE TABLE DISPERSION */
 913             vfconv.i[0]       += 4;
 914             vfconv.i[1]       += 4;
 915             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 916             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 917             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 918             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 919             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 920             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 921             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 922             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 923             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 924
 925             /* CUBIC SPLINE TABLE REPULSION */
 926             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 927             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 928             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 929             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 930             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 931             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 932             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 933             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 934             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 935             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 936
 937             fscal            = fvdw;
 938
 939             /* Update vectorial force */
 940             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 941             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 942             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 943
 944             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 945             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 946             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 953
 954             /* Compute parameters for interactions between i and j atoms */
 955             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 956
 957             /* Calculate table index by multiplying r with table scale and truncate to integer */
 958             rt               = _fjsp_mul_v2r8(r10,vftabscale);
 959             itab_tmp         = _fjsp_dtox_v2r8(rt);
 960             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 961             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 962             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 963
 964             vfconv.i[0]     *= 12;
 965             vfconv.i[1]     *= 12;
 966
 967             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 968             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 969             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 970             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 971             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 972             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 973             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 974             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 975             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 976             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
 977
 978             fscal            = felec;
 979
 980             /* Update vectorial force */
 981             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 982             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 983             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 984
 985             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 986             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 987             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 994
 995             /* Compute parameters for interactions between i and j atoms */
 996             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 997
 998             /* Calculate table index by multiplying r with table scale and truncate to integer */
 999             rt               = _fjsp_mul_v2r8(r20,vftabscale);
1000             itab_tmp         = _fjsp_dtox_v2r8(rt);
1001             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1002             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1003             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1004
1005             vfconv.i[0]     *= 12;
1006             vfconv.i[1]     *= 12;
1007
1008             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1009             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1010             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1011             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1012             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1013             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1014             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1015             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1016             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1017             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1018
1019             fscal            = felec;
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              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1035
1036             /* Compute parameters for interactions between i and j atoms */
1037             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1038
1039             /* Calculate table index by multiplying r with table scale and truncate to integer */
1040             rt               = _fjsp_mul_v2r8(r30,vftabscale);
1041             itab_tmp         = _fjsp_dtox_v2r8(rt);
1042             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1043             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1044             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1045
1046             vfconv.i[0]     *= 12;
1047             vfconv.i[1]     *= 12;
1048
1049             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1050             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1051             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1052             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1053             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1054             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1055             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1056             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1057             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1058             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
1059
1060             fscal            = felec;
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             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1072
1073             /* Inner loop uses 180 flops */
1074         }
1075
1076         if(jidx<j_index_end)
1077         {
1078
1079             jnrA             = jjnr[jidx];
1080             j_coord_offsetA  = DIM*jnrA;
1081
1082             /* load j atom coordinates */
1083             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1084                                               &jx0,&jy0,&jz0);
1085
1086             /* Calculate displacement vector */
1087             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1088             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1089             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1090             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1091             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1092             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1093             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1094             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1095             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1096             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1097             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1098             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1099
1100             /* Calculate squared distance and things based on it */
1101             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1102             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1103             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1104             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1105
1106             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1107             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1108             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1109             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1110
1111             /* Load parameters for j particles */
1112             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1113             vdwjidx0A        = 2*vdwtype[jnrA+0];
1114
1115             fjx0             = _fjsp_setzero_v2r8();
1116             fjy0             = _fjsp_setzero_v2r8();
1117             fjz0             = _fjsp_setzero_v2r8();
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1124
1125             /* Compute parameters for interactions between i and j atoms */
1126             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1127
1128             /* Calculate table index by multiplying r with table scale and truncate to integer */
1129             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1130             itab_tmp         = _fjsp_dtox_v2r8(rt);
1131             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1132             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1133             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1134
1135             vfconv.i[0]     *= 12;
1136             vfconv.i[1]     *= 12;
1137
1138             /* CUBIC SPLINE TABLE DISPERSION */
1139             vfconv.i[0]       += 4;
1140             vfconv.i[1]       += 4;
1141             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1142             F                = _fjsp_setzero_v2r8();
1143             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1144             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1145             H                = _fjsp_setzero_v2r8();
1146             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1147             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1148             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1149             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1150
1151             /* CUBIC SPLINE TABLE REPULSION */
1152             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1153             F                = _fjsp_setzero_v2r8();
1154             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1155             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1156             H                = _fjsp_setzero_v2r8();
1157             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1158             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1159             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1160             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1161             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1162
1163             fscal            = fvdw;
1164
1165             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1166
1167             /* Update vectorial force */
1168             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1169             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1170             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1171
1172             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1173             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1174             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1181
1182             /* Compute parameters for interactions between i and j atoms */
1183             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1184
1185             /* Calculate table index by multiplying r with table scale and truncate to integer */
1186             rt               = _fjsp_mul_v2r8(r10,vftabscale);
1187             itab_tmp         = _fjsp_dtox_v2r8(rt);
1188             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1189             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1190             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1191
1192             vfconv.i[0]     *= 12;
1193             vfconv.i[1]     *= 12;
1194
1195             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1196             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1197             F                = _fjsp_setzero_v2r8();
1198             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1199             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1200             H                = _fjsp_setzero_v2r8();
1201             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1202             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1203             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1204             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1205
1206             fscal            = felec;
1207
1208             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1209
1210             /* Update vectorial force */
1211             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1212             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1213             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1214
1215             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1216             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1217             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1218
1219             /**************************
1220              * CALCULATE INTERACTIONS *
1221              **************************/
1222
1223             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1224
1225             /* Compute parameters for interactions between i and j atoms */
1226             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1227
1228             /* Calculate table index by multiplying r with table scale and truncate to integer */
1229             rt               = _fjsp_mul_v2r8(r20,vftabscale);
1230             itab_tmp         = _fjsp_dtox_v2r8(rt);
1231             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1232             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1233             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1234
1235             vfconv.i[0]     *= 12;
1236             vfconv.i[1]     *= 12;
1237
1238             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1239             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1240             F                = _fjsp_setzero_v2r8();
1241             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1242             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1243             H                = _fjsp_setzero_v2r8();
1244             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1245             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1246             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1247             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1248
1249             fscal            = felec;
1250
1251             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1252
1253             /* Update vectorial force */
1254             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1255             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1256             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1257
1258             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1259             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1260             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1261
1262             /**************************
1263              * CALCULATE INTERACTIONS *
1264              **************************/
1265
1266             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1267
1268             /* Compute parameters for interactions between i and j atoms */
1269             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1270
1271             /* Calculate table index by multiplying r with table scale and truncate to integer */
1272             rt               = _fjsp_mul_v2r8(r30,vftabscale);
1273             itab_tmp         = _fjsp_dtox_v2r8(rt);
1274             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1275             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1276             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1277
1278             vfconv.i[0]     *= 12;
1279             vfconv.i[1]     *= 12;
1280
1281             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1282             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1283             F                = _fjsp_setzero_v2r8();
1284             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1285             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1286             H                = _fjsp_setzero_v2r8();
1287             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1288             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1289             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1290             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,FF),_fjsp_mul_v2r8(vftabscale,rinv30)));
1291
1292             fscal            = felec;
1293
1294             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1295
1296             /* Update vectorial force */
1297             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1298             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1299             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1300
1301             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1302             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1303             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1304
1305             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1306
1307             /* Inner loop uses 180 flops */
1308         }
1309
1310         /* End of innermost loop */
1311
1312         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1313                                               f+i_coord_offset,fshift+i_shift_offset);
1314
1315         /* Increment number of inner iterations */
1316         inneriter                  += j_index_end - j_index_start;
1317
1318         /* Outer loop uses 24 flops */
1319     }
1320
1321     /* Increment number of outer iterations */
1322     outeriter        += nri;
1323
1324     /* Update outer/inner flops */
1325
1326     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*180);
1327 }