src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: CubicSplineTable
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B;
  92     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B;
  94     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B;
  96     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 114     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 115     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 116     real             *vftab;
 117     _fjsp_v2r8       itab_tmp;
 118     _fjsp_v2r8       dummy_mask,cutoff_mask;
 119     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 120     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 121     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 122
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     vftab            = kernel_data->table_elec->data;
 141     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 146     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 147     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 151     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 152     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 157     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 158     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 159     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 160     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 161     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 162     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 163     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 164     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170
 171     outeriter        = 0;
 172     inneriter        = 0;
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 190                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 191
 192         fix0             = _fjsp_setzero_v2r8();
 193         fiy0             = _fjsp_setzero_v2r8();
 194         fiz0             = _fjsp_setzero_v2r8();
 195         fix1             = _fjsp_setzero_v2r8();
 196         fiy1             = _fjsp_setzero_v2r8();
 197         fiz1             = _fjsp_setzero_v2r8();
 198         fix2             = _fjsp_setzero_v2r8();
 199         fiy2             = _fjsp_setzero_v2r8();
 200         fiz2             = _fjsp_setzero_v2r8();
 201         fix3             = _fjsp_setzero_v2r8();
 202         fiy3             = _fjsp_setzero_v2r8();
 203         fiz3             = _fjsp_setzero_v2r8();
 204
 205         /* Reset potential sums */
 206         velecsum         = _fjsp_setzero_v2r8();
 207         vvdwsum          = _fjsp_setzero_v2r8();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218
 219             /* load j atom coordinates */
 220             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 222                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 226             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 227             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 228             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 229             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 230             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 231             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 232             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 233             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 234             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 235             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 236             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 237             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 238             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 239             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 240             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 241             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 242             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 243             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 244             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 245             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 246             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 247             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 248             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 249             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 250             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 251             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 252             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 253             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 254             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 258             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 259             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 260             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 261             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 262             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 263             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 264             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 265             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 266             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 267
 268             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 269             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 270             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 271             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 272             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 273             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 274             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 275             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 276             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 277
 278             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 279
 280             fjx0             = _fjsp_setzero_v2r8();
 281             fjy0             = _fjsp_setzero_v2r8();
 282             fjz0             = _fjsp_setzero_v2r8();
 283             fjx1             = _fjsp_setzero_v2r8();
 284             fjy1             = _fjsp_setzero_v2r8();
 285             fjz1             = _fjsp_setzero_v2r8();
 286             fjx2             = _fjsp_setzero_v2r8();
 287             fjy2             = _fjsp_setzero_v2r8();
 288             fjz2             = _fjsp_setzero_v2r8();
 289             fjx3             = _fjsp_setzero_v2r8();
 290             fjy3             = _fjsp_setzero_v2r8();
 291             fjz3             = _fjsp_setzero_v2r8();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             /* LENNARD-JONES DISPERSION/REPULSION */
 298
 299             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 300             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 301             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 302             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 303             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 307
 308             fscal            = fvdw;
 309
 310             /* Update vectorial force */
 311             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 312             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 313             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 314
 315             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 316             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 317             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 324
 325             /* Calculate table index by multiplying r with table scale and truncate to integer */
 326             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 327             itab_tmp         = _fjsp_dtox_v2r8(rt);
 328             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 329             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 330             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 331
 332             vfconv.i[0]     *= 4;
 333             vfconv.i[1]     *= 4;
 334
 335             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 336             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 337             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 338             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 339             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 340             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 341             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 342             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 343             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 344             velec            = _fjsp_mul_v2r8(qq11,VV);
 345             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 346             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 350
 351             fscal            = felec;
 352
 353             /* Update vectorial force */
 354             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 355             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 356             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 357
 358             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 359             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 360             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 367
 368             /* Calculate table index by multiplying r with table scale and truncate to integer */
 369             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 370             itab_tmp         = _fjsp_dtox_v2r8(rt);
 371             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 372             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 373             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 374
 375             vfconv.i[0]     *= 4;
 376             vfconv.i[1]     *= 4;
 377
 378             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 379             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 380             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 381             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 382             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 383             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 384             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 385             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 386             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 387             velec            = _fjsp_mul_v2r8(qq12,VV);
 388             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 389             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             /* Update vectorial force */
 397             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 398             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 399             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 400
 401             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 402             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 403             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 410
 411             /* Calculate table index by multiplying r with table scale and truncate to integer */
 412             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 413             itab_tmp         = _fjsp_dtox_v2r8(rt);
 414             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 415             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 416             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 417
 418             vfconv.i[0]     *= 4;
 419             vfconv.i[1]     *= 4;
 420
 421             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 422             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 423             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 424             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 425             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 426             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 427             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 428             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 429             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 430             velec            = _fjsp_mul_v2r8(qq13,VV);
 431             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 432             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Update vectorial force */
 440             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 441             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 442             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 443
 444             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 445             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 446             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 453
 454             /* Calculate table index by multiplying r with table scale and truncate to integer */
 455             rt               = _fjsp_mul_v2r8(r21,vftabscale);
 456             itab_tmp         = _fjsp_dtox_v2r8(rt);
 457             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 458             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 459             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 460
 461             vfconv.i[0]     *= 4;
 462             vfconv.i[1]     *= 4;
 463
 464             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 465             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 466             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 467             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 468             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 469             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 470             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 471             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 472             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 473             velec            = _fjsp_mul_v2r8(qq21,VV);
 474             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 475             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             /* Update vectorial force */
 483             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 484             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 485             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 486
 487             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 488             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 489             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 496
 497             /* Calculate table index by multiplying r with table scale and truncate to integer */
 498             rt               = _fjsp_mul_v2r8(r22,vftabscale);
 499             itab_tmp         = _fjsp_dtox_v2r8(rt);
 500             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 501             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 502             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 503
 504             vfconv.i[0]     *= 4;
 505             vfconv.i[1]     *= 4;
 506
 507             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 508             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 509             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 510             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 511             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 512             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 513             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 514             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 515             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 516             velec            = _fjsp_mul_v2r8(qq22,VV);
 517             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 518             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             /* Update vectorial force */
 526             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 527             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 528             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 529
 530             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 531             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 532             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 539
 540             /* Calculate table index by multiplying r with table scale and truncate to integer */
 541             rt               = _fjsp_mul_v2r8(r23,vftabscale);
 542             itab_tmp         = _fjsp_dtox_v2r8(rt);
 543             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 544             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 545             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 546
 547             vfconv.i[0]     *= 4;
 548             vfconv.i[1]     *= 4;
 549
 550             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 551             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 552             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 553             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 554             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 555             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 556             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 557             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 558             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 559             velec            = _fjsp_mul_v2r8(qq23,VV);
 560             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 561             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             /* Update vectorial force */
 569             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 570             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 571             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 572
 573             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 574             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 575             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 582
 583             /* Calculate table index by multiplying r with table scale and truncate to integer */
 584             rt               = _fjsp_mul_v2r8(r31,vftabscale);
 585             itab_tmp         = _fjsp_dtox_v2r8(rt);
 586             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 587             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 588             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 589
 590             vfconv.i[0]     *= 4;
 591             vfconv.i[1]     *= 4;
 592
 593             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 594             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 595             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 596             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 597             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 598             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 599             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 600             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 601             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 602             velec            = _fjsp_mul_v2r8(qq31,VV);
 603             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 604             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 608
 609             fscal            = felec;
 610
 611             /* Update vectorial force */
 612             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 613             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 614             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 615
 616             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 617             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 618             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 625
 626             /* Calculate table index by multiplying r with table scale and truncate to integer */
 627             rt               = _fjsp_mul_v2r8(r32,vftabscale);
 628             itab_tmp         = _fjsp_dtox_v2r8(rt);
 629             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 630             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 631             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 632
 633             vfconv.i[0]     *= 4;
 634             vfconv.i[1]     *= 4;
 635
 636             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 637             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 638             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 639             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 640             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 641             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 642             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 643             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 644             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 645             velec            = _fjsp_mul_v2r8(qq32,VV);
 646             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 647             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
 648
 649             /* Update potential sum for this i atom from the interaction with this j atom. */
 650             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 651
 652             fscal            = felec;
 653
 654             /* Update vectorial force */
 655             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 656             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 657             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 658
 659             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 660             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 661             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 662
 663             /**************************
 664              * CALCULATE INTERACTIONS *
 665              **************************/
 666
 667             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 668
 669             /* Calculate table index by multiplying r with table scale and truncate to integer */
 670             rt               = _fjsp_mul_v2r8(r33,vftabscale);
 671             itab_tmp         = _fjsp_dtox_v2r8(rt);
 672             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 673             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 674             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 675
 676             vfconv.i[0]     *= 4;
 677             vfconv.i[1]     *= 4;
 678
 679             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 680             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 681             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 682             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 683             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 684             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 685             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 686             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 687             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 688             velec            = _fjsp_mul_v2r8(qq33,VV);
 689             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 690             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
 691
 692             /* Update potential sum for this i atom from the interaction with this j atom. */
 693             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 694
 695             fscal            = felec;
 696
 697             /* Update vectorial force */
 698             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 699             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 700             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 701
 702             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 703             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 704             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 705
 706             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 707
 708             /* Inner loop uses 452 flops */
 709         }
 710
 711         if(jidx<j_index_end)
 712         {
 713
 714             jnrA             = jjnr[jidx];
 715             j_coord_offsetA  = DIM*jnrA;
 716
 717             /* load j atom coordinates */
 718             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 719                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 720                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 721
 722             /* Calculate displacement vector */
 723             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 724             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 725             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 726             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 727             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 728             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 729             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 730             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 731             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 732             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 733             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 734             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 735             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 736             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 737             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 738             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 739             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 740             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 741             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 742             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 743             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 744             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 745             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 746             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 747             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 748             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 749             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 750             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 751             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 752             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 756             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 757             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 758             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 759             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 760             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 761             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 762             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 763             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 764             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 765
 766             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 767             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 768             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 769             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 770             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 771             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 772             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 773             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 774             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 775
 776             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 777
 778             fjx0             = _fjsp_setzero_v2r8();
 779             fjy0             = _fjsp_setzero_v2r8();
 780             fjz0             = _fjsp_setzero_v2r8();
 781             fjx1             = _fjsp_setzero_v2r8();
 782             fjy1             = _fjsp_setzero_v2r8();
 783             fjz1             = _fjsp_setzero_v2r8();
 784             fjx2             = _fjsp_setzero_v2r8();
 785             fjy2             = _fjsp_setzero_v2r8();
 786             fjz2             = _fjsp_setzero_v2r8();
 787             fjx3             = _fjsp_setzero_v2r8();
 788             fjy3             = _fjsp_setzero_v2r8();
 789             fjz3             = _fjsp_setzero_v2r8();
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* LENNARD-JONES DISPERSION/REPULSION */
 796
 797             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 798             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 799             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 800             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 801             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 802
 803             /* Update potential sum for this i atom from the interaction with this j atom. */
 804             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 805             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 806
 807             fscal            = fvdw;
 808
 809             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 810
 811             /* Update vectorial force */
 812             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 813             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 814             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 815
 816             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 817             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 818             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 825
 826             /* Calculate table index by multiplying r with table scale and truncate to integer */
 827             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 828             itab_tmp         = _fjsp_dtox_v2r8(rt);
 829             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 830             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 831             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 832
 833             vfconv.i[0]     *= 4;
 834             vfconv.i[1]     *= 4;
 835
 836             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 837             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 838             F                = _fjsp_setzero_v2r8();
 839             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 840             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 841             H                = _fjsp_setzero_v2r8();
 842             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 843             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 844             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 845             velec            = _fjsp_mul_v2r8(qq11,VV);
 846             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 847             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 851             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 856
 857             /* Update vectorial force */
 858             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 859             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 860             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 861
 862             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 863             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 864             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 871
 872             /* Calculate table index by multiplying r with table scale and truncate to integer */
 873             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 874             itab_tmp         = _fjsp_dtox_v2r8(rt);
 875             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 876             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 877             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 878
 879             vfconv.i[0]     *= 4;
 880             vfconv.i[1]     *= 4;
 881
 882             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 883             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 884             F                = _fjsp_setzero_v2r8();
 885             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 886             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 887             H                = _fjsp_setzero_v2r8();
 888             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 889             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 890             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 891             velec            = _fjsp_mul_v2r8(qq12,VV);
 892             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 893             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 894
 895             /* Update potential sum for this i atom from the interaction with this j atom. */
 896             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 897             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 898
 899             fscal            = felec;
 900
 901             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 902
 903             /* Update vectorial force */
 904             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 905             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 906             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 907
 908             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 909             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 910             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 917
 918             /* Calculate table index by multiplying r with table scale and truncate to integer */
 919             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 920             itab_tmp         = _fjsp_dtox_v2r8(rt);
 921             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 922             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 923             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 924
 925             vfconv.i[0]     *= 4;
 926             vfconv.i[1]     *= 4;
 927
 928             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 929             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 930             F                = _fjsp_setzero_v2r8();
 931             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 932             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 933             H                = _fjsp_setzero_v2r8();
 934             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 935             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 936             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 937             velec            = _fjsp_mul_v2r8(qq13,VV);
 938             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 939             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
 940
 941             /* Update potential sum for this i atom from the interaction with this j atom. */
 942             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 943             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 944
 945             fscal            = felec;
 946
 947             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 948
 949             /* Update vectorial force */
 950             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 951             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 952             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 953
 954             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 955             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 956             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 963
 964             /* Calculate table index by multiplying r with table scale and truncate to integer */
 965             rt               = _fjsp_mul_v2r8(r21,vftabscale);
 966             itab_tmp         = _fjsp_dtox_v2r8(rt);
 967             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 968             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 969             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 970
 971             vfconv.i[0]     *= 4;
 972             vfconv.i[1]     *= 4;
 973
 974             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 975             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 976             F                = _fjsp_setzero_v2r8();
 977             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 978             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 979             H                = _fjsp_setzero_v2r8();
 980             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 981             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 982             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 983             velec            = _fjsp_mul_v2r8(qq21,VV);
 984             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 985             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
 986
 987             /* Update potential sum for this i atom from the interaction with this j atom. */
 988             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 989             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 990
 991             fscal            = felec;
 992
 993             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 994
 995             /* Update vectorial force */
 996             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 997             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 998             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 999
1000             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1001             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1002             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1009
1010             /* Calculate table index by multiplying r with table scale and truncate to integer */
1011             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1012             itab_tmp         = _fjsp_dtox_v2r8(rt);
1013             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1014             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1015             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1016
1017             vfconv.i[0]     *= 4;
1018             vfconv.i[1]     *= 4;
1019
1020             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1021             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1022             F                = _fjsp_setzero_v2r8();
1023             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1024             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1025             H                = _fjsp_setzero_v2r8();
1026             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1027             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1028             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1029             velec            = _fjsp_mul_v2r8(qq22,VV);
1030             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1031             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1032
1033             /* Update potential sum for this i atom from the interaction with this j atom. */
1034             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1035             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1036
1037             fscal            = felec;
1038
1039             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1040
1041             /* Update vectorial force */
1042             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1043             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1044             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1045
1046             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1047             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1048             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1055
1056             /* Calculate table index by multiplying r with table scale and truncate to integer */
1057             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1058             itab_tmp         = _fjsp_dtox_v2r8(rt);
1059             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1060             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1061             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1062
1063             vfconv.i[0]     *= 4;
1064             vfconv.i[1]     *= 4;
1065
1066             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1067             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1068             F                = _fjsp_setzero_v2r8();
1069             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1070             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1071             H                = _fjsp_setzero_v2r8();
1072             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1073             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1074             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1075             velec            = _fjsp_mul_v2r8(qq23,VV);
1076             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1077             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1078
1079             /* Update potential sum for this i atom from the interaction with this j atom. */
1080             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1081             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1082
1083             fscal            = felec;
1084
1085             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1086
1087             /* Update vectorial force */
1088             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1089             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1090             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1091
1092             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1093             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1094             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1095
1096             /**************************
1097              * CALCULATE INTERACTIONS *
1098              **************************/
1099
1100             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1101
1102             /* Calculate table index by multiplying r with table scale and truncate to integer */
1103             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1104             itab_tmp         = _fjsp_dtox_v2r8(rt);
1105             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1106             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1107             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1108
1109             vfconv.i[0]     *= 4;
1110             vfconv.i[1]     *= 4;
1111
1112             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1113             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1114             F                = _fjsp_setzero_v2r8();
1115             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1116             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1117             H                = _fjsp_setzero_v2r8();
1118             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1119             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1120             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1121             velec            = _fjsp_mul_v2r8(qq31,VV);
1122             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1123             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1124
1125             /* Update potential sum for this i atom from the interaction with this j atom. */
1126             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1127             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1128
1129             fscal            = felec;
1130
1131             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1132
1133             /* Update vectorial force */
1134             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1135             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1136             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1137
1138             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1139             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1140             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1147
1148             /* Calculate table index by multiplying r with table scale and truncate to integer */
1149             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1150             itab_tmp         = _fjsp_dtox_v2r8(rt);
1151             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1152             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1153             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1154
1155             vfconv.i[0]     *= 4;
1156             vfconv.i[1]     *= 4;
1157
1158             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1159             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1160             F                = _fjsp_setzero_v2r8();
1161             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1162             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1163             H                = _fjsp_setzero_v2r8();
1164             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1165             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1166             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1167             velec            = _fjsp_mul_v2r8(qq32,VV);
1168             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1169             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1170
1171             /* Update potential sum for this i atom from the interaction with this j atom. */
1172             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1173             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1174
1175             fscal            = felec;
1176
1177             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1178
1179             /* Update vectorial force */
1180             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1181             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1182             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1183
1184             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1185             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1186             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1187
1188             /**************************
1189              * CALCULATE INTERACTIONS *
1190              **************************/
1191
1192             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1193
1194             /* Calculate table index by multiplying r with table scale and truncate to integer */
1195             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1196             itab_tmp         = _fjsp_dtox_v2r8(rt);
1197             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1198             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1199             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1200
1201             vfconv.i[0]     *= 4;
1202             vfconv.i[1]     *= 4;
1203
1204             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1205             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1206             F                = _fjsp_setzero_v2r8();
1207             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1208             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1209             H                = _fjsp_setzero_v2r8();
1210             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1211             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1212             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1213             velec            = _fjsp_mul_v2r8(qq33,VV);
1214             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1215             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1216
1217             /* Update potential sum for this i atom from the interaction with this j atom. */
1218             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1219             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1220
1221             fscal            = felec;
1222
1223             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1224
1225             /* Update vectorial force */
1226             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1227             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1228             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1229
1230             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1231             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1232             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1233
1234             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1235
1236             /* Inner loop uses 452 flops */
1237         }
1238
1239         /* End of innermost loop */
1240
1241         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1242                                               f+i_coord_offset,fshift+i_shift_offset);
1243
1244         ggid                        = gid[iidx];
1245         /* Update potential energies */
1246         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1247         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1248
1249         /* Increment number of inner iterations */
1250         inneriter                  += j_index_end - j_index_start;
1251
1252         /* Outer loop uses 26 flops */
1253     }
1254
1255     /* Increment number of outer iterations */
1256     outeriter        += nri;
1257
1258     /* Update outer/inner flops */
1259
1260     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*452);
1261 }
1262 /*
1263  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
1264  * Electrostatics interaction: CubicSplineTable
1265  * VdW interaction:            LennardJones
1266  * Geometry:                   Water4-Water4
1267  * Calculate force/pot:        Force
1268  */
1269 void
1270 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
1271                     (t_nblist                    * gmx_restrict       nlist,
1272                      rvec                        * gmx_restrict          xx,
1273                      rvec                        * gmx_restrict          ff,
1274                      t_forcerec                  * gmx_restrict          fr,
1275                      t_mdatoms                   * gmx_restrict     mdatoms,
1276                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1277                      t_nrnb                      * gmx_restrict        nrnb)
1278 {
1279     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1280      * just 0 for non-waters.
1281      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1282      * jnr indices corresponding to data put in the four positions in the SIMD register.
1283      */
1284     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1285     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1286     int              jnrA,jnrB;
1287     int              j_coord_offsetA,j_coord_offsetB;
1288     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1289     real             rcutoff_scalar;
1290     real             *shiftvec,*fshift,*x,*f;
1291     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1292     int              vdwioffset0;
1293     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1294     int              vdwioffset1;
1295     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1296     int              vdwioffset2;
1297     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1298     int              vdwioffset3;
1299     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1300     int              vdwjidx0A,vdwjidx0B;
1301     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1302     int              vdwjidx1A,vdwjidx1B;
1303     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1304     int              vdwjidx2A,vdwjidx2B;
1305     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1306     int              vdwjidx3A,vdwjidx3B;
1307     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1308     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1309     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1310     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1311     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1312     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1313     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1314     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1315     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1316     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1317     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1318     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1319     real             *charge;
1320     int              nvdwtype;
1321     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1322     int              *vdwtype;
1323     real             *vdwparam;
1324     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1325     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1326     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1327     real             *vftab;
1328     _fjsp_v2r8       itab_tmp;
1329     _fjsp_v2r8       dummy_mask,cutoff_mask;
1330     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1331     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1332     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1333
1334     x                = xx[0];
1335     f                = ff[0];
1336
1337     nri              = nlist->nri;
1338     iinr             = nlist->iinr;
1339     jindex           = nlist->jindex;
1340     jjnr             = nlist->jjnr;
1341     shiftidx         = nlist->shift;
1342     gid              = nlist->gid;
1343     shiftvec         = fr->shift_vec[0];
1344     fshift           = fr->fshift[0];
1345     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1346     charge           = mdatoms->chargeA;
1347     nvdwtype         = fr->ntype;
1348     vdwparam         = fr->nbfp;
1349     vdwtype          = mdatoms->typeA;
1350
1351     vftab            = kernel_data->table_elec->data;
1352     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
1353
1354     /* Setup water-specific parameters */
1355     inr              = nlist->iinr[0];
1356     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1357     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1358     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1359     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1360
1361     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1362     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1363     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1364     vdwjidx0A        = 2*vdwtype[inr+0];
1365     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1366     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1367     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1368     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1369     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1370     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1371     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1372     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1373     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1374     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1375     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1376
1377     /* Avoid stupid compiler warnings */
1378     jnrA = jnrB = 0;
1379     j_coord_offsetA = 0;
1380     j_coord_offsetB = 0;
1381
1382     outeriter        = 0;
1383     inneriter        = 0;
1384
1385     /* Start outer loop over neighborlists */
1386     for(iidx=0; iidx<nri; iidx++)
1387     {
1388         /* Load shift vector for this list */
1389         i_shift_offset   = DIM*shiftidx[iidx];
1390
1391         /* Load limits for loop over neighbors */
1392         j_index_start    = jindex[iidx];
1393         j_index_end      = jindex[iidx+1];
1394
1395         /* Get outer coordinate index */
1396         inr              = iinr[iidx];
1397         i_coord_offset   = DIM*inr;
1398
1399         /* Load i particle coords and add shift vector */
1400         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1401                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1402
1403         fix0             = _fjsp_setzero_v2r8();
1404         fiy0             = _fjsp_setzero_v2r8();
1405         fiz0             = _fjsp_setzero_v2r8();
1406         fix1             = _fjsp_setzero_v2r8();
1407         fiy1             = _fjsp_setzero_v2r8();
1408         fiz1             = _fjsp_setzero_v2r8();
1409         fix2             = _fjsp_setzero_v2r8();
1410         fiy2             = _fjsp_setzero_v2r8();
1411         fiz2             = _fjsp_setzero_v2r8();
1412         fix3             = _fjsp_setzero_v2r8();
1413         fiy3             = _fjsp_setzero_v2r8();
1414         fiz3             = _fjsp_setzero_v2r8();
1415
1416         /* Start inner kernel loop */
1417         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1418         {
1419
1420             /* Get j neighbor index, and coordinate index */
1421             jnrA             = jjnr[jidx];
1422             jnrB             = jjnr[jidx+1];
1423             j_coord_offsetA  = DIM*jnrA;
1424             j_coord_offsetB  = DIM*jnrB;
1425
1426             /* load j atom coordinates */
1427             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1428                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1429                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1430
1431             /* Calculate displacement vector */
1432             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1433             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1434             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1435             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1436             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1437             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1438             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1439             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1440             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1441             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1442             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1443             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1444             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1445             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1446             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1447             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1448             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1449             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1450             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1451             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1452             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1453             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1454             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1455             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1456             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1457             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1458             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1459             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1460             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1461             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1462
1463             /* Calculate squared distance and things based on it */
1464             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1465             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1466             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1467             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1468             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1469             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1470             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1471             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1472             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1473             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1474
1475             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1476             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1477             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1478             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1479             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1480             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1481             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1482             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1483             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1484
1485             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1486
1487             fjx0             = _fjsp_setzero_v2r8();
1488             fjy0             = _fjsp_setzero_v2r8();
1489             fjz0             = _fjsp_setzero_v2r8();
1490             fjx1             = _fjsp_setzero_v2r8();
1491             fjy1             = _fjsp_setzero_v2r8();
1492             fjz1             = _fjsp_setzero_v2r8();
1493             fjx2             = _fjsp_setzero_v2r8();
1494             fjy2             = _fjsp_setzero_v2r8();
1495             fjz2             = _fjsp_setzero_v2r8();
1496             fjx3             = _fjsp_setzero_v2r8();
1497             fjy3             = _fjsp_setzero_v2r8();
1498             fjz3             = _fjsp_setzero_v2r8();
1499
1500             /**************************
1501              * CALCULATE INTERACTIONS *
1502              **************************/
1503
1504             /* LENNARD-JONES DISPERSION/REPULSION */
1505
1506             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1507             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1508
1509             fscal            = fvdw;
1510
1511             /* Update vectorial force */
1512             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1513             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1514             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1515
1516             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1517             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1518             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1519
1520             /**************************
1521              * CALCULATE INTERACTIONS *
1522              **************************/
1523
1524             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1525
1526             /* Calculate table index by multiplying r with table scale and truncate to integer */
1527             rt               = _fjsp_mul_v2r8(r11,vftabscale);
1528             itab_tmp         = _fjsp_dtox_v2r8(rt);
1529             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1530             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1531             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1532
1533             vfconv.i[0]     *= 4;
1534             vfconv.i[1]     *= 4;
1535
1536             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1537             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1538             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1539             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1540             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1541             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1542             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1543             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1544             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1545             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
1546
1547             fscal            = felec;
1548
1549             /* Update vectorial force */
1550             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1551             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1552             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1553
1554             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1555             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1556             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1557
1558             /**************************
1559              * CALCULATE INTERACTIONS *
1560              **************************/
1561
1562             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1563
1564             /* Calculate table index by multiplying r with table scale and truncate to integer */
1565             rt               = _fjsp_mul_v2r8(r12,vftabscale);
1566             itab_tmp         = _fjsp_dtox_v2r8(rt);
1567             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1568             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1569             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1570
1571             vfconv.i[0]     *= 4;
1572             vfconv.i[1]     *= 4;
1573
1574             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1575             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1576             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1577             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1578             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1579             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1580             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1581             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1582             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1583             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
1584
1585             fscal            = felec;
1586
1587             /* Update vectorial force */
1588             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1589             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1590             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1591
1592             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1593             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1594             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1595
1596             /**************************
1597              * CALCULATE INTERACTIONS *
1598              **************************/
1599
1600             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1601
1602             /* Calculate table index by multiplying r with table scale and truncate to integer */
1603             rt               = _fjsp_mul_v2r8(r13,vftabscale);
1604             itab_tmp         = _fjsp_dtox_v2r8(rt);
1605             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1606             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1607             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1608
1609             vfconv.i[0]     *= 4;
1610             vfconv.i[1]     *= 4;
1611
1612             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1613             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1614             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1615             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1616             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1617             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1618             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1619             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1620             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1621             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
1622
1623             fscal            = felec;
1624
1625             /* Update vectorial force */
1626             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1627             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1628             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1629
1630             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1631             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1632             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1633
1634             /**************************
1635              * CALCULATE INTERACTIONS *
1636              **************************/
1637
1638             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1639
1640             /* Calculate table index by multiplying r with table scale and truncate to integer */
1641             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1642             itab_tmp         = _fjsp_dtox_v2r8(rt);
1643             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1644             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1645             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1646
1647             vfconv.i[0]     *= 4;
1648             vfconv.i[1]     *= 4;
1649
1650             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1651             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1652             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1653             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1654             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1655             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1656             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1657             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1658             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1659             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1660
1661             fscal            = felec;
1662
1663             /* Update vectorial force */
1664             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1665             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1666             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1667
1668             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1669             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1670             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1671
1672             /**************************
1673              * CALCULATE INTERACTIONS *
1674              **************************/
1675
1676             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1677
1678             /* Calculate table index by multiplying r with table scale and truncate to integer */
1679             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1680             itab_tmp         = _fjsp_dtox_v2r8(rt);
1681             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1682             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1683             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1684
1685             vfconv.i[0]     *= 4;
1686             vfconv.i[1]     *= 4;
1687
1688             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1689             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1690             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1691             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1692             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1693             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1694             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1695             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1696             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1697             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1698
1699             fscal            = felec;
1700
1701             /* Update vectorial force */
1702             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1703             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1704             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1705
1706             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1707             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1708             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1709
1710             /**************************
1711              * CALCULATE INTERACTIONS *
1712              **************************/
1713
1714             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1715
1716             /* Calculate table index by multiplying r with table scale and truncate to integer */
1717             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1718             itab_tmp         = _fjsp_dtox_v2r8(rt);
1719             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1720             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1721             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1722
1723             vfconv.i[0]     *= 4;
1724             vfconv.i[1]     *= 4;
1725
1726             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1727             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1728             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1729             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1730             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1731             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1732             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1733             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1734             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1735             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1736
1737             fscal            = felec;
1738
1739             /* Update vectorial force */
1740             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1741             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1742             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1743
1744             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1745             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1746             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1747
1748             /**************************
1749              * CALCULATE INTERACTIONS *
1750              **************************/
1751
1752             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1753
1754             /* Calculate table index by multiplying r with table scale and truncate to integer */
1755             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1756             itab_tmp         = _fjsp_dtox_v2r8(rt);
1757             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1758             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1759             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1760
1761             vfconv.i[0]     *= 4;
1762             vfconv.i[1]     *= 4;
1763
1764             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1765             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1766             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1767             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1768             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1769             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1770             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1771             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1772             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1773             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1774
1775             fscal            = felec;
1776
1777             /* Update vectorial force */
1778             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1779             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1780             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1781
1782             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1783             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1784             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1785
1786             /**************************
1787              * CALCULATE INTERACTIONS *
1788              **************************/
1789
1790             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1791
1792             /* Calculate table index by multiplying r with table scale and truncate to integer */
1793             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1794             itab_tmp         = _fjsp_dtox_v2r8(rt);
1795             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1796             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1797             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1798
1799             vfconv.i[0]     *= 4;
1800             vfconv.i[1]     *= 4;
1801
1802             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1803             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1804             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1805             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1806             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1807             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1808             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1809             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1810             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1811             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1812
1813             fscal            = felec;
1814
1815             /* Update vectorial force */
1816             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1817             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1818             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1819
1820             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1821             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1822             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1829
1830             /* Calculate table index by multiplying r with table scale and truncate to integer */
1831             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1832             itab_tmp         = _fjsp_dtox_v2r8(rt);
1833             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1834             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1835             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1836
1837             vfconv.i[0]     *= 4;
1838             vfconv.i[1]     *= 4;
1839
1840             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1841             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1842             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1843             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1844             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1845             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1846             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1847             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1848             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1849             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1850
1851             fscal            = felec;
1852
1853             /* Update vectorial force */
1854             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1855             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1856             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1857
1858             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1859             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1860             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1861
1862             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1863
1864             /* Inner loop uses 411 flops */
1865         }
1866
1867         if(jidx<j_index_end)
1868         {
1869
1870             jnrA             = jjnr[jidx];
1871             j_coord_offsetA  = DIM*jnrA;
1872
1873             /* load j atom coordinates */
1874             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1875                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1876                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1877
1878             /* Calculate displacement vector */
1879             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1880             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1881             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1882             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1883             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1884             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1885             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1886             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1887             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1888             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1889             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1890             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1891             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1892             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1893             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1894             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1895             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1896             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1897             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1898             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1899             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1900             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1901             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1902             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1903             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1904             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1905             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1906             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1907             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1908             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1909
1910             /* Calculate squared distance and things based on it */
1911             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1912             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1913             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1914             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1915             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1916             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1917             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1918             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1919             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1920             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1921
1922             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1923             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1924             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1925             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1926             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1927             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1928             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1929             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1930             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1931
1932             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1933
1934             fjx0             = _fjsp_setzero_v2r8();
1935             fjy0             = _fjsp_setzero_v2r8();
1936             fjz0             = _fjsp_setzero_v2r8();
1937             fjx1             = _fjsp_setzero_v2r8();
1938             fjy1             = _fjsp_setzero_v2r8();
1939             fjz1             = _fjsp_setzero_v2r8();
1940             fjx2             = _fjsp_setzero_v2r8();
1941             fjy2             = _fjsp_setzero_v2r8();
1942             fjz2             = _fjsp_setzero_v2r8();
1943             fjx3             = _fjsp_setzero_v2r8();
1944             fjy3             = _fjsp_setzero_v2r8();
1945             fjz3             = _fjsp_setzero_v2r8();
1946
1947             /**************************
1948              * CALCULATE INTERACTIONS *
1949              **************************/
1950
1951             /* LENNARD-JONES DISPERSION/REPULSION */
1952
1953             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1954             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1955
1956             fscal            = fvdw;
1957
1958             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1959
1960             /* Update vectorial force */
1961             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1962             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1963             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1964
1965             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1966             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1967             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1968
1969             /**************************
1970              * CALCULATE INTERACTIONS *
1971              **************************/
1972
1973             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1974
1975             /* Calculate table index by multiplying r with table scale and truncate to integer */
1976             rt               = _fjsp_mul_v2r8(r11,vftabscale);
1977             itab_tmp         = _fjsp_dtox_v2r8(rt);
1978             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1979             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1980             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1981
1982             vfconv.i[0]     *= 4;
1983             vfconv.i[1]     *= 4;
1984
1985             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1986             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1987             F                = _fjsp_setzero_v2r8();
1988             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1989             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1990             H                = _fjsp_setzero_v2r8();
1991             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1992             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1993             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1994             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
1995
1996             fscal            = felec;
1997
1998             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1999
2000             /* Update vectorial force */
2001             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2002             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2003             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2004
2005             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2006             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2007             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2008
2009             /**************************
2010              * CALCULATE INTERACTIONS *
2011              **************************/
2012
2013             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2014
2015             /* Calculate table index by multiplying r with table scale and truncate to integer */
2016             rt               = _fjsp_mul_v2r8(r12,vftabscale);
2017             itab_tmp         = _fjsp_dtox_v2r8(rt);
2018             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2019             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2020             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2021
2022             vfconv.i[0]     *= 4;
2023             vfconv.i[1]     *= 4;
2024
2025             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2026             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2027             F                = _fjsp_setzero_v2r8();
2028             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2029             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2030             H                = _fjsp_setzero_v2r8();
2031             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2032             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2033             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2034             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
2035
2036             fscal            = felec;
2037
2038             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2039
2040             /* Update vectorial force */
2041             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2042             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2043             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2044
2045             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2046             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2047             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2048
2049             /**************************
2050              * CALCULATE INTERACTIONS *
2051              **************************/
2052
2053             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2054
2055             /* Calculate table index by multiplying r with table scale and truncate to integer */
2056             rt               = _fjsp_mul_v2r8(r13,vftabscale);
2057             itab_tmp         = _fjsp_dtox_v2r8(rt);
2058             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2059             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2060             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2061
2062             vfconv.i[0]     *= 4;
2063             vfconv.i[1]     *= 4;
2064
2065             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2066             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2067             F                = _fjsp_setzero_v2r8();
2068             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2069             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2070             H                = _fjsp_setzero_v2r8();
2071             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2072             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2073             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2074             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
2075
2076             fscal            = felec;
2077
2078             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2079
2080             /* Update vectorial force */
2081             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2082             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2083             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2084
2085             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2086             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2087             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2088
2089             /**************************
2090              * CALCULATE INTERACTIONS *
2091              **************************/
2092
2093             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2094
2095             /* Calculate table index by multiplying r with table scale and truncate to integer */
2096             rt               = _fjsp_mul_v2r8(r21,vftabscale);
2097             itab_tmp         = _fjsp_dtox_v2r8(rt);
2098             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2099             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2100             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2101
2102             vfconv.i[0]     *= 4;
2103             vfconv.i[1]     *= 4;
2104
2105             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2106             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2107             F                = _fjsp_setzero_v2r8();
2108             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2109             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2110             H                = _fjsp_setzero_v2r8();
2111             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2112             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2113             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2114             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
2115
2116             fscal            = felec;
2117
2118             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2119
2120             /* Update vectorial force */
2121             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2122             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2123             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2124
2125             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2126             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2127             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2128
2129             /**************************
2130              * CALCULATE INTERACTIONS *
2131              **************************/
2132
2133             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2134
2135             /* Calculate table index by multiplying r with table scale and truncate to integer */
2136             rt               = _fjsp_mul_v2r8(r22,vftabscale);
2137             itab_tmp         = _fjsp_dtox_v2r8(rt);
2138             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2139             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2140             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2141
2142             vfconv.i[0]     *= 4;
2143             vfconv.i[1]     *= 4;
2144
2145             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2146             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2147             F                = _fjsp_setzero_v2r8();
2148             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2149             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2150             H                = _fjsp_setzero_v2r8();
2151             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2152             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2153             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2154             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
2155
2156             fscal            = felec;
2157
2158             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2159
2160             /* Update vectorial force */
2161             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2162             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2163             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2164
2165             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2166             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2167             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2168
2169             /**************************
2170              * CALCULATE INTERACTIONS *
2171              **************************/
2172
2173             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2174
2175             /* Calculate table index by multiplying r with table scale and truncate to integer */
2176             rt               = _fjsp_mul_v2r8(r23,vftabscale);
2177             itab_tmp         = _fjsp_dtox_v2r8(rt);
2178             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2179             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2180             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2181
2182             vfconv.i[0]     *= 4;
2183             vfconv.i[1]     *= 4;
2184
2185             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2186             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2187             F                = _fjsp_setzero_v2r8();
2188             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2189             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2190             H                = _fjsp_setzero_v2r8();
2191             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2192             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2193             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2194             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
2195
2196             fscal            = felec;
2197
2198             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2199
2200             /* Update vectorial force */
2201             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2202             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2203             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2204
2205             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2206             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2207             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2208
2209             /**************************
2210              * CALCULATE INTERACTIONS *
2211              **************************/
2212
2213             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2214
2215             /* Calculate table index by multiplying r with table scale and truncate to integer */
2216             rt               = _fjsp_mul_v2r8(r31,vftabscale);
2217             itab_tmp         = _fjsp_dtox_v2r8(rt);
2218             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2219             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2220             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2221
2222             vfconv.i[0]     *= 4;
2223             vfconv.i[1]     *= 4;
2224
2225             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2226             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2227             F                = _fjsp_setzero_v2r8();
2228             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2229             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2230             H                = _fjsp_setzero_v2r8();
2231             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2232             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2233             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2234             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
2235
2236             fscal            = felec;
2237
2238             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2239
2240             /* Update vectorial force */
2241             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2242             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2243             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2244
2245             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2246             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2247             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2248
2249             /**************************
2250              * CALCULATE INTERACTIONS *
2251              **************************/
2252
2253             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2254
2255             /* Calculate table index by multiplying r with table scale and truncate to integer */
2256             rt               = _fjsp_mul_v2r8(r32,vftabscale);
2257             itab_tmp         = _fjsp_dtox_v2r8(rt);
2258             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2259             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2260             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2261
2262             vfconv.i[0]     *= 4;
2263             vfconv.i[1]     *= 4;
2264
2265             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2266             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2267             F                = _fjsp_setzero_v2r8();
2268             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2269             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2270             H                = _fjsp_setzero_v2r8();
2271             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2272             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2273             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2274             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
2275
2276             fscal            = felec;
2277
2278             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2279
2280             /* Update vectorial force */
2281             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2282             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2283             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2284
2285             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2286             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2287             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2288
2289             /**************************
2290              * CALCULATE INTERACTIONS *
2291              **************************/
2292
2293             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2294
2295             /* Calculate table index by multiplying r with table scale and truncate to integer */
2296             rt               = _fjsp_mul_v2r8(r33,vftabscale);
2297             itab_tmp         = _fjsp_dtox_v2r8(rt);
2298             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2299             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2300             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2301
2302             vfconv.i[0]     *= 4;
2303             vfconv.i[1]     *= 4;
2304
2305             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2306             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2307             F                = _fjsp_setzero_v2r8();
2308             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2309             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2310             H                = _fjsp_setzero_v2r8();
2311             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2312             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2313             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2314             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
2315
2316             fscal            = felec;
2317
2318             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2319
2320             /* Update vectorial force */
2321             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2322             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2323             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2324
2325             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2326             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2327             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2328
2329             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2330
2331             /* Inner loop uses 411 flops */
2332         }
2333
2334         /* End of innermost loop */
2335
2336         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2337                                               f+i_coord_offset,fshift+i_shift_offset);
2338
2339         /* Increment number of inner iterations */
2340         inneriter                  += j_index_end - j_index_start;
2341
2342         /* Outer loop uses 24 flops */
2343     }
2344
2345     /* Increment number of outer iterations */
2346     outeriter        += nri;
2347
2348     /* Update outer/inner flops */
2349
2350     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*411);
2351 }