src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwCSTab_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
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  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_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: CubicSplineTable
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
 141     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->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             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 269             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 270             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 271             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 272             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 273             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 274             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 275             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 276             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 277             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 278
 279             fjx0             = _fjsp_setzero_v2r8();
 280             fjy0             = _fjsp_setzero_v2r8();
 281             fjz0             = _fjsp_setzero_v2r8();
 282             fjx1             = _fjsp_setzero_v2r8();
 283             fjy1             = _fjsp_setzero_v2r8();
 284             fjz1             = _fjsp_setzero_v2r8();
 285             fjx2             = _fjsp_setzero_v2r8();
 286             fjy2             = _fjsp_setzero_v2r8();
 287             fjz2             = _fjsp_setzero_v2r8();
 288             fjx3             = _fjsp_setzero_v2r8();
 289             fjy3             = _fjsp_setzero_v2r8();
 290             fjz3             = _fjsp_setzero_v2r8();
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 297
 298             /* Calculate table index by multiplying r with table scale and truncate to integer */
 299             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 300             itab_tmp         = _fjsp_dtox_v2r8(rt);
 301             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 302             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 303             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 304
 305             vfconv.i[0]     *= 12;
 306             vfconv.i[1]     *= 12;
 307
 308             /* CUBIC SPLINE TABLE DISPERSION */
 309             vfconv.i[0]       += 4;
 310             vfconv.i[1]       += 4;
 311             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 312             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 313             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 314             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 315             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 316             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 317             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 318             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 319             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 320             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 321             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 322
 323             /* CUBIC SPLINE TABLE REPULSION */
 324             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 325             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 326             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 327             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 328             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 329             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 330             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 331             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 332             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 333             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 334             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 335             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 336             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 337
 338             /* Update potential sum for this i atom from the interaction with this j atom. */
 339             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 340
 341             fscal            = fvdw;
 342
 343             /* Update vectorial force */
 344             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 345             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 346             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 347
 348             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 349             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 350             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 357
 358             /* Calculate table index by multiplying r with table scale and truncate to integer */
 359             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 360             itab_tmp         = _fjsp_dtox_v2r8(rt);
 361             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 362             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 363             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 364
 365             vfconv.i[0]     *= 12;
 366             vfconv.i[1]     *= 12;
 367
 368             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 369             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 370             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 371             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 372             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 373             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 374             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 375             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 376             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 377             velec            = _fjsp_mul_v2r8(qq11,VV);
 378             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 379             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             /* Update vectorial force */
 387             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 388             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 389             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 390
 391             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 392             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 393             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 400
 401             /* Calculate table index by multiplying r with table scale and truncate to integer */
 402             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 403             itab_tmp         = _fjsp_dtox_v2r8(rt);
 404             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 405             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 406             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 407
 408             vfconv.i[0]     *= 12;
 409             vfconv.i[1]     *= 12;
 410
 411             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 412             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 413             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 414             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 415             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 416             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 417             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 418             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 419             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 420             velec            = _fjsp_mul_v2r8(qq12,VV);
 421             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 422             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 423
 424             /* Update potential sum for this i atom from the interaction with this j atom. */
 425             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             /* Update vectorial force */
 430             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 431             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 432             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 433
 434             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 435             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 436             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 437
 438             /**************************
 439              * CALCULATE INTERACTIONS *
 440              **************************/
 441
 442             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 443
 444             /* Calculate table index by multiplying r with table scale and truncate to integer */
 445             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 446             itab_tmp         = _fjsp_dtox_v2r8(rt);
 447             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 448             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 449             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 450
 451             vfconv.i[0]     *= 12;
 452             vfconv.i[1]     *= 12;
 453
 454             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 455             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 456             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 457             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 458             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 459             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 460             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 461             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 462             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 463             velec            = _fjsp_mul_v2r8(qq13,VV);
 464             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 465             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
 466
 467             /* Update potential sum for this i atom from the interaction with this j atom. */
 468             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             /* Update vectorial force */
 473             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 474             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 475             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 476
 477             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 478             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 479             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 486
 487             /* Calculate table index by multiplying r with table scale and truncate to integer */
 488             rt               = _fjsp_mul_v2r8(r21,vftabscale);
 489             itab_tmp         = _fjsp_dtox_v2r8(rt);
 490             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 491             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 492             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 493
 494             vfconv.i[0]     *= 12;
 495             vfconv.i[1]     *= 12;
 496
 497             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 498             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 499             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 500             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 501             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 502             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 503             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 504             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 505             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 506             velec            = _fjsp_mul_v2r8(qq21,VV);
 507             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 508             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
 509
 510             /* Update potential sum for this i atom from the interaction with this j atom. */
 511             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             /* Update vectorial force */
 516             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 517             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 518             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 519
 520             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 521             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 522             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 529
 530             /* Calculate table index by multiplying r with table scale and truncate to integer */
 531             rt               = _fjsp_mul_v2r8(r22,vftabscale);
 532             itab_tmp         = _fjsp_dtox_v2r8(rt);
 533             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 534             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 535             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 536
 537             vfconv.i[0]     *= 12;
 538             vfconv.i[1]     *= 12;
 539
 540             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 541             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 542             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 543             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 544             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 545             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 546             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 547             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 548             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 549             velec            = _fjsp_mul_v2r8(qq22,VV);
 550             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 551             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 555
 556             fscal            = felec;
 557
 558             /* Update vectorial force */
 559             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 560             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 561             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 562
 563             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 564             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 565             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 572
 573             /* Calculate table index by multiplying r with table scale and truncate to integer */
 574             rt               = _fjsp_mul_v2r8(r23,vftabscale);
 575             itab_tmp         = _fjsp_dtox_v2r8(rt);
 576             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 577             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 578             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 579
 580             vfconv.i[0]     *= 12;
 581             vfconv.i[1]     *= 12;
 582
 583             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 584             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 585             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 586             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 587             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 588             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 589             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 590             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 591             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 592             velec            = _fjsp_mul_v2r8(qq23,VV);
 593             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 594             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
 595
 596             /* Update potential sum for this i atom from the interaction with this j atom. */
 597             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 598
 599             fscal            = felec;
 600
 601             /* Update vectorial force */
 602             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 603             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 604             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 605
 606             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 607             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 608             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 609
 610             /**************************
 611              * CALCULATE INTERACTIONS *
 612              **************************/
 613
 614             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 615
 616             /* Calculate table index by multiplying r with table scale and truncate to integer */
 617             rt               = _fjsp_mul_v2r8(r31,vftabscale);
 618             itab_tmp         = _fjsp_dtox_v2r8(rt);
 619             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 620             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 621             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 622
 623             vfconv.i[0]     *= 12;
 624             vfconv.i[1]     *= 12;
 625
 626             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 627             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 628             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 629             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 630             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 631             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 632             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 633             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 634             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 635             velec            = _fjsp_mul_v2r8(qq31,VV);
 636             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 637             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
 638
 639             /* Update potential sum for this i atom from the interaction with this j atom. */
 640             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 641
 642             fscal            = felec;
 643
 644             /* Update vectorial force */
 645             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 646             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 647             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 648
 649             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 650             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 651             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 652
 653             /**************************
 654              * CALCULATE INTERACTIONS *
 655              **************************/
 656
 657             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 658
 659             /* Calculate table index by multiplying r with table scale and truncate to integer */
 660             rt               = _fjsp_mul_v2r8(r32,vftabscale);
 661             itab_tmp         = _fjsp_dtox_v2r8(rt);
 662             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 663             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 664             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 665
 666             vfconv.i[0]     *= 12;
 667             vfconv.i[1]     *= 12;
 668
 669             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 670             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 671             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 672             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 673             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 674             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 675             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 676             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 677             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 678             velec            = _fjsp_mul_v2r8(qq32,VV);
 679             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 680             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
 681
 682             /* Update potential sum for this i atom from the interaction with this j atom. */
 683             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 684
 685             fscal            = felec;
 686
 687             /* Update vectorial force */
 688             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 689             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 690             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 691
 692             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 693             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 694             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 695
 696             /**************************
 697              * CALCULATE INTERACTIONS *
 698              **************************/
 699
 700             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 701
 702             /* Calculate table index by multiplying r with table scale and truncate to integer */
 703             rt               = _fjsp_mul_v2r8(r33,vftabscale);
 704             itab_tmp         = _fjsp_dtox_v2r8(rt);
 705             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 706             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 707             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 708
 709             vfconv.i[0]     *= 12;
 710             vfconv.i[1]     *= 12;
 711
 712             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 713             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 714             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 715             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 716             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 717             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 718             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 719             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 720             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 721             velec            = _fjsp_mul_v2r8(qq33,VV);
 722             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 723             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
 724
 725             /* Update potential sum for this i atom from the interaction with this j atom. */
 726             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 727
 728             fscal            = felec;
 729
 730             /* Update vectorial force */
 731             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 732             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 733             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 734
 735             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 736             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 737             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 738
 739             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);
 740
 741             /* Inner loop uses 476 flops */
 742         }
 743
 744         if(jidx<j_index_end)
 745         {
 746
 747             jnrA             = jjnr[jidx];
 748             j_coord_offsetA  = DIM*jnrA;
 749
 750             /* load j atom coordinates */
 751             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 752                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 753                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 754
 755             /* Calculate displacement vector */
 756             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 757             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 758             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 759             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 760             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 761             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 762             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 763             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 764             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 765             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 766             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 767             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 768             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 769             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 770             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 771             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 772             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 773             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 774             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 775             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 776             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 777             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 778             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 779             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 780             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 781             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 782             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 783             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 784             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 785             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 786
 787             /* Calculate squared distance and things based on it */
 788             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 789             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 790             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 791             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 792             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 793             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 794             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 795             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 796             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 797             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 798
 799             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 800             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 801             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 802             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 803             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 804             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 805             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 806             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 807             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 808             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 809
 810             fjx0             = _fjsp_setzero_v2r8();
 811             fjy0             = _fjsp_setzero_v2r8();
 812             fjz0             = _fjsp_setzero_v2r8();
 813             fjx1             = _fjsp_setzero_v2r8();
 814             fjy1             = _fjsp_setzero_v2r8();
 815             fjz1             = _fjsp_setzero_v2r8();
 816             fjx2             = _fjsp_setzero_v2r8();
 817             fjy2             = _fjsp_setzero_v2r8();
 818             fjz2             = _fjsp_setzero_v2r8();
 819             fjx3             = _fjsp_setzero_v2r8();
 820             fjy3             = _fjsp_setzero_v2r8();
 821             fjz3             = _fjsp_setzero_v2r8();
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 828
 829             /* Calculate table index by multiplying r with table scale and truncate to integer */
 830             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 831             itab_tmp         = _fjsp_dtox_v2r8(rt);
 832             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 833             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 834             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 835
 836             vfconv.i[0]     *= 12;
 837             vfconv.i[1]     *= 12;
 838
 839             /* CUBIC SPLINE TABLE DISPERSION */
 840             vfconv.i[0]       += 4;
 841             vfconv.i[1]       += 4;
 842             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 843             F                = _fjsp_setzero_v2r8();
 844             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 845             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 846             H                = _fjsp_setzero_v2r8();
 847             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 848             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 849             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 850             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 851             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 852             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 853
 854             /* CUBIC SPLINE TABLE REPULSION */
 855             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 856             F                = _fjsp_setzero_v2r8();
 857             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 858             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 859             H                = _fjsp_setzero_v2r8();
 860             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 861             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 862             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 863             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 864             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 865             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 866             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 867             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 871             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 872
 873             fscal            = fvdw;
 874
 875             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 876
 877             /* Update vectorial force */
 878             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 879             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 880             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 881
 882             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 883             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 884             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 891
 892             /* Calculate table index by multiplying r with table scale and truncate to integer */
 893             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 894             itab_tmp         = _fjsp_dtox_v2r8(rt);
 895             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 896             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 897             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 898
 899             vfconv.i[0]     *= 12;
 900             vfconv.i[1]     *= 12;
 901
 902             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 903             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 904             F                = _fjsp_setzero_v2r8();
 905             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 906             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 907             H                = _fjsp_setzero_v2r8();
 908             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 909             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 910             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 911             velec            = _fjsp_mul_v2r8(qq11,VV);
 912             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 913             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 914
 915             /* Update potential sum for this i atom from the interaction with this j atom. */
 916             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 917             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 918
 919             fscal            = felec;
 920
 921             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 922
 923             /* Update vectorial force */
 924             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 925             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 926             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 927
 928             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 929             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 930             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 937
 938             /* Calculate table index by multiplying r with table scale and truncate to integer */
 939             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 940             itab_tmp         = _fjsp_dtox_v2r8(rt);
 941             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 942             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 943             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 944
 945             vfconv.i[0]     *= 12;
 946             vfconv.i[1]     *= 12;
 947
 948             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 949             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 950             F                = _fjsp_setzero_v2r8();
 951             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 952             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 953             H                = _fjsp_setzero_v2r8();
 954             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 955             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 956             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 957             velec            = _fjsp_mul_v2r8(qq12,VV);
 958             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 959             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 960
 961             /* Update potential sum for this i atom from the interaction with this j atom. */
 962             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 963             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 964
 965             fscal            = felec;
 966
 967             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 968
 969             /* Update vectorial force */
 970             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 971             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 972             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 973
 974             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 975             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 976             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 983
 984             /* Calculate table index by multiplying r with table scale and truncate to integer */
 985             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 986             itab_tmp         = _fjsp_dtox_v2r8(rt);
 987             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 988             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 989             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 990
 991             vfconv.i[0]     *= 12;
 992             vfconv.i[1]     *= 12;
 993
 994             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 995             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 996             F                = _fjsp_setzero_v2r8();
 997             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 998             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 999             H                = _fjsp_setzero_v2r8();
1000             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1001             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1002             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1003             velec            = _fjsp_mul_v2r8(qq13,VV);
1004             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1005             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
1006
1007             /* Update potential sum for this i atom from the interaction with this j atom. */
1008             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1009             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1010
1011             fscal            = felec;
1012
1013             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1014
1015             /* Update vectorial force */
1016             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1017             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1018             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1019
1020             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1021             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1022             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1029
1030             /* Calculate table index by multiplying r with table scale and truncate to integer */
1031             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1032             itab_tmp         = _fjsp_dtox_v2r8(rt);
1033             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1034             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1035             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1036
1037             vfconv.i[0]     *= 12;
1038             vfconv.i[1]     *= 12;
1039
1040             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1041             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1042             F                = _fjsp_setzero_v2r8();
1043             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1044             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1045             H                = _fjsp_setzero_v2r8();
1046             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1047             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1048             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1049             velec            = _fjsp_mul_v2r8(qq21,VV);
1050             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1051             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1052
1053             /* Update potential sum for this i atom from the interaction with this j atom. */
1054             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1055             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1056
1057             fscal            = felec;
1058
1059             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1060
1061             /* Update vectorial force */
1062             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1063             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1064             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1065
1066             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1067             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1068             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1075
1076             /* Calculate table index by multiplying r with table scale and truncate to integer */
1077             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1078             itab_tmp         = _fjsp_dtox_v2r8(rt);
1079             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1080             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1081             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1082
1083             vfconv.i[0]     *= 12;
1084             vfconv.i[1]     *= 12;
1085
1086             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1087             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1088             F                = _fjsp_setzero_v2r8();
1089             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1090             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1091             H                = _fjsp_setzero_v2r8();
1092             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1093             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1094             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1095             velec            = _fjsp_mul_v2r8(qq22,VV);
1096             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1097             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1098
1099             /* Update potential sum for this i atom from the interaction with this j atom. */
1100             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1101             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1102
1103             fscal            = felec;
1104
1105             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1106
1107             /* Update vectorial force */
1108             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1109             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1110             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1111
1112             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1113             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1114             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1115
1116             /**************************
1117              * CALCULATE INTERACTIONS *
1118              **************************/
1119
1120             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1121
1122             /* Calculate table index by multiplying r with table scale and truncate to integer */
1123             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1124             itab_tmp         = _fjsp_dtox_v2r8(rt);
1125             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1126             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1127             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1128
1129             vfconv.i[0]     *= 12;
1130             vfconv.i[1]     *= 12;
1131
1132             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1133             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1134             F                = _fjsp_setzero_v2r8();
1135             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1136             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1137             H                = _fjsp_setzero_v2r8();
1138             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1139             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1140             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1141             velec            = _fjsp_mul_v2r8(qq23,VV);
1142             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1143             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1144
1145             /* Update potential sum for this i atom from the interaction with this j atom. */
1146             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1147             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1148
1149             fscal            = felec;
1150
1151             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1152
1153             /* Update vectorial force */
1154             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1155             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1156             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1157
1158             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1159             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1160             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1161
1162             /**************************
1163              * CALCULATE INTERACTIONS *
1164              **************************/
1165
1166             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1167
1168             /* Calculate table index by multiplying r with table scale and truncate to integer */
1169             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1170             itab_tmp         = _fjsp_dtox_v2r8(rt);
1171             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1172             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1173             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1174
1175             vfconv.i[0]     *= 12;
1176             vfconv.i[1]     *= 12;
1177
1178             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1179             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1180             F                = _fjsp_setzero_v2r8();
1181             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1182             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1183             H                = _fjsp_setzero_v2r8();
1184             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1185             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1186             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1187             velec            = _fjsp_mul_v2r8(qq31,VV);
1188             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1189             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1190
1191             /* Update potential sum for this i atom from the interaction with this j atom. */
1192             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1193             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1194
1195             fscal            = felec;
1196
1197             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1198
1199             /* Update vectorial force */
1200             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1201             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1202             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1203
1204             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1205             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1206             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1207
1208             /**************************
1209              * CALCULATE INTERACTIONS *
1210              **************************/
1211
1212             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1213
1214             /* Calculate table index by multiplying r with table scale and truncate to integer */
1215             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1216             itab_tmp         = _fjsp_dtox_v2r8(rt);
1217             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1218             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1219             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1220
1221             vfconv.i[0]     *= 12;
1222             vfconv.i[1]     *= 12;
1223
1224             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1225             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1226             F                = _fjsp_setzero_v2r8();
1227             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1228             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1229             H                = _fjsp_setzero_v2r8();
1230             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1231             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1232             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1233             velec            = _fjsp_mul_v2r8(qq32,VV);
1234             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1235             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1236
1237             /* Update potential sum for this i atom from the interaction with this j atom. */
1238             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1239             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1240
1241             fscal            = felec;
1242
1243             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1244
1245             /* Update vectorial force */
1246             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1247             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1248             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1249
1250             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1251             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1252             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1253
1254             /**************************
1255              * CALCULATE INTERACTIONS *
1256              **************************/
1257
1258             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1259
1260             /* Calculate table index by multiplying r with table scale and truncate to integer */
1261             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1262             itab_tmp         = _fjsp_dtox_v2r8(rt);
1263             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1264             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1265             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1266
1267             vfconv.i[0]     *= 12;
1268             vfconv.i[1]     *= 12;
1269
1270             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1271             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1272             F                = _fjsp_setzero_v2r8();
1273             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1274             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1275             H                = _fjsp_setzero_v2r8();
1276             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1277             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1278             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1279             velec            = _fjsp_mul_v2r8(qq33,VV);
1280             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1281             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1282
1283             /* Update potential sum for this i atom from the interaction with this j atom. */
1284             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1285             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1286
1287             fscal            = felec;
1288
1289             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1290
1291             /* Update vectorial force */
1292             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1293             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1294             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1295
1296             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1297             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1298             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1299
1300             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1301
1302             /* Inner loop uses 476 flops */
1303         }
1304
1305         /* End of innermost loop */
1306
1307         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1308                                               f+i_coord_offset,fshift+i_shift_offset);
1309
1310         ggid                        = gid[iidx];
1311         /* Update potential energies */
1312         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1313         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1314
1315         /* Increment number of inner iterations */
1316         inneriter                  += j_index_end - j_index_start;
1317
1318         /* Outer loop uses 26 flops */
1319     }
1320
1321     /* Increment number of outer iterations */
1322     outeriter        += nri;
1323
1324     /* Update outer/inner flops */
1325
1326     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*476);
1327 }
1328 /*
1329  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
1330  * Electrostatics interaction: CubicSplineTable
1331  * VdW interaction:            CubicSplineTable
1332  * Geometry:                   Water4-Water4
1333  * Calculate force/pot:        Force
1334  */
1335 void
1336 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
1337                     (t_nblist                    * gmx_restrict       nlist,
1338                      rvec                        * gmx_restrict          xx,
1339                      rvec                        * gmx_restrict          ff,
1340                      t_forcerec                  * gmx_restrict          fr,
1341                      t_mdatoms                   * gmx_restrict     mdatoms,
1342                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1343                      t_nrnb                      * gmx_restrict        nrnb)
1344 {
1345     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1346      * just 0 for non-waters.
1347      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1348      * jnr indices corresponding to data put in the four positions in the SIMD register.
1349      */
1350     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1351     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1352     int              jnrA,jnrB;
1353     int              j_coord_offsetA,j_coord_offsetB;
1354     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1355     real             rcutoff_scalar;
1356     real             *shiftvec,*fshift,*x,*f;
1357     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1358     int              vdwioffset0;
1359     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1360     int              vdwioffset1;
1361     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1362     int              vdwioffset2;
1363     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1364     int              vdwioffset3;
1365     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1366     int              vdwjidx0A,vdwjidx0B;
1367     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1368     int              vdwjidx1A,vdwjidx1B;
1369     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1370     int              vdwjidx2A,vdwjidx2B;
1371     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1372     int              vdwjidx3A,vdwjidx3B;
1373     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1374     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1375     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1376     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1377     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1378     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1379     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1380     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1381     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1382     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1383     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1384     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1385     real             *charge;
1386     int              nvdwtype;
1387     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1388     int              *vdwtype;
1389     real             *vdwparam;
1390     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1391     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1392     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1393     real             *vftab;
1394     _fjsp_v2r8       itab_tmp;
1395     _fjsp_v2r8       dummy_mask,cutoff_mask;
1396     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1397     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1398     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1399
1400     x                = xx[0];
1401     f                = ff[0];
1402
1403     nri              = nlist->nri;
1404     iinr             = nlist->iinr;
1405     jindex           = nlist->jindex;
1406     jjnr             = nlist->jjnr;
1407     shiftidx         = nlist->shift;
1408     gid              = nlist->gid;
1409     shiftvec         = fr->shift_vec[0];
1410     fshift           = fr->fshift[0];
1411     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1412     charge           = mdatoms->chargeA;
1413     nvdwtype         = fr->ntype;
1414     vdwparam         = fr->nbfp;
1415     vdwtype          = mdatoms->typeA;
1416
1417     vftab            = kernel_data->table_elec_vdw->data;
1418     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
1419
1420     /* Setup water-specific parameters */
1421     inr              = nlist->iinr[0];
1422     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1423     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1424     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1425     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1426
1427     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1428     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1429     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1430     vdwjidx0A        = 2*vdwtype[inr+0];
1431     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1432     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1433     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1434     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1435     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1436     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1437     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1438     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1439     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1440     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1441     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1442
1443     /* Avoid stupid compiler warnings */
1444     jnrA = jnrB = 0;
1445     j_coord_offsetA = 0;
1446     j_coord_offsetB = 0;
1447
1448     outeriter        = 0;
1449     inneriter        = 0;
1450
1451     /* Start outer loop over neighborlists */
1452     for(iidx=0; iidx<nri; iidx++)
1453     {
1454         /* Load shift vector for this list */
1455         i_shift_offset   = DIM*shiftidx[iidx];
1456
1457         /* Load limits for loop over neighbors */
1458         j_index_start    = jindex[iidx];
1459         j_index_end      = jindex[iidx+1];
1460
1461         /* Get outer coordinate index */
1462         inr              = iinr[iidx];
1463         i_coord_offset   = DIM*inr;
1464
1465         /* Load i particle coords and add shift vector */
1466         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1467                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1468
1469         fix0             = _fjsp_setzero_v2r8();
1470         fiy0             = _fjsp_setzero_v2r8();
1471         fiz0             = _fjsp_setzero_v2r8();
1472         fix1             = _fjsp_setzero_v2r8();
1473         fiy1             = _fjsp_setzero_v2r8();
1474         fiz1             = _fjsp_setzero_v2r8();
1475         fix2             = _fjsp_setzero_v2r8();
1476         fiy2             = _fjsp_setzero_v2r8();
1477         fiz2             = _fjsp_setzero_v2r8();
1478         fix3             = _fjsp_setzero_v2r8();
1479         fiy3             = _fjsp_setzero_v2r8();
1480         fiz3             = _fjsp_setzero_v2r8();
1481
1482         /* Start inner kernel loop */
1483         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1484         {
1485
1486             /* Get j neighbor index, and coordinate index */
1487             jnrA             = jjnr[jidx];
1488             jnrB             = jjnr[jidx+1];
1489             j_coord_offsetA  = DIM*jnrA;
1490             j_coord_offsetB  = DIM*jnrB;
1491
1492             /* load j atom coordinates */
1493             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1494                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1495                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1496
1497             /* Calculate displacement vector */
1498             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1499             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1500             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1501             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1502             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1503             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1504             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1505             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1506             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1507             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1508             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1509             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1510             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1511             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1512             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1513             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1514             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1515             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1516             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1517             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1518             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1519             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1520             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1521             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1522             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1523             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1524             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1525             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1526             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1527             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1528
1529             /* Calculate squared distance and things based on it */
1530             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1531             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1532             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1533             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1534             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1535             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1536             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1537             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1538             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1539             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1540
1541             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1542             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1543             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1544             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1545             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1546             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1547             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1548             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1549             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1550             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1551
1552             fjx0             = _fjsp_setzero_v2r8();
1553             fjy0             = _fjsp_setzero_v2r8();
1554             fjz0             = _fjsp_setzero_v2r8();
1555             fjx1             = _fjsp_setzero_v2r8();
1556             fjy1             = _fjsp_setzero_v2r8();
1557             fjz1             = _fjsp_setzero_v2r8();
1558             fjx2             = _fjsp_setzero_v2r8();
1559             fjy2             = _fjsp_setzero_v2r8();
1560             fjz2             = _fjsp_setzero_v2r8();
1561             fjx3             = _fjsp_setzero_v2r8();
1562             fjy3             = _fjsp_setzero_v2r8();
1563             fjz3             = _fjsp_setzero_v2r8();
1564
1565             /**************************
1566              * CALCULATE INTERACTIONS *
1567              **************************/
1568
1569             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1570
1571             /* Calculate table index by multiplying r with table scale and truncate to integer */
1572             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1573             itab_tmp         = _fjsp_dtox_v2r8(rt);
1574             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1575             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1576             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1577
1578             vfconv.i[0]     *= 12;
1579             vfconv.i[1]     *= 12;
1580
1581             /* CUBIC SPLINE TABLE DISPERSION */
1582             vfconv.i[0]       += 4;
1583             vfconv.i[1]       += 4;
1584             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1585             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1586             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1587             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1588             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1589             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1590             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1591             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1592             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1593
1594             /* CUBIC SPLINE TABLE REPULSION */
1595             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1596             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1597             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1598             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1599             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1600             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1601             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1602             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1603             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1604             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1605
1606             fscal            = fvdw;
1607
1608             /* Update vectorial force */
1609             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1610             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1611             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1612
1613             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1614             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1615             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1616
1617             /**************************
1618              * CALCULATE INTERACTIONS *
1619              **************************/
1620
1621             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1622
1623             /* Calculate table index by multiplying r with table scale and truncate to integer */
1624             rt               = _fjsp_mul_v2r8(r11,vftabscale);
1625             itab_tmp         = _fjsp_dtox_v2r8(rt);
1626             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1627             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1628             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1629
1630             vfconv.i[0]     *= 12;
1631             vfconv.i[1]     *= 12;
1632
1633             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1634             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1635             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1636             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1637             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1638             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1639             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1640             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1641             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1642             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
1643
1644             fscal            = felec;
1645
1646             /* Update vectorial force */
1647             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1648             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1649             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1650
1651             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1652             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1653             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1654
1655             /**************************
1656              * CALCULATE INTERACTIONS *
1657              **************************/
1658
1659             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1660
1661             /* Calculate table index by multiplying r with table scale and truncate to integer */
1662             rt               = _fjsp_mul_v2r8(r12,vftabscale);
1663             itab_tmp         = _fjsp_dtox_v2r8(rt);
1664             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1665             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1666             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1667
1668             vfconv.i[0]     *= 12;
1669             vfconv.i[1]     *= 12;
1670
1671             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1672             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1673             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1674             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1675             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1676             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1677             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1678             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1679             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1680             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
1681
1682             fscal            = felec;
1683
1684             /* Update vectorial force */
1685             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1686             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1687             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1688
1689             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1690             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1691             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1692
1693             /**************************
1694              * CALCULATE INTERACTIONS *
1695              **************************/
1696
1697             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1698
1699             /* Calculate table index by multiplying r with table scale and truncate to integer */
1700             rt               = _fjsp_mul_v2r8(r13,vftabscale);
1701             itab_tmp         = _fjsp_dtox_v2r8(rt);
1702             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1703             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1704             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1705
1706             vfconv.i[0]     *= 12;
1707             vfconv.i[1]     *= 12;
1708
1709             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1710             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1711             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1712             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1713             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1714             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1715             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1716             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1717             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1718             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
1719
1720             fscal            = felec;
1721
1722             /* Update vectorial force */
1723             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1724             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1725             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1726
1727             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1728             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1729             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1736
1737             /* Calculate table index by multiplying r with table scale and truncate to integer */
1738             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1739             itab_tmp         = _fjsp_dtox_v2r8(rt);
1740             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1741             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1742             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1743
1744             vfconv.i[0]     *= 12;
1745             vfconv.i[1]     *= 12;
1746
1747             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1748             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1749             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1750             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1751             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1752             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1753             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1754             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1755             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1756             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1757
1758             fscal            = felec;
1759
1760             /* Update vectorial force */
1761             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1762             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1763             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1764
1765             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1766             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1767             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1768
1769             /**************************
1770              * CALCULATE INTERACTIONS *
1771              **************************/
1772
1773             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1774
1775             /* Calculate table index by multiplying r with table scale and truncate to integer */
1776             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1777             itab_tmp         = _fjsp_dtox_v2r8(rt);
1778             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1779             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1780             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1781
1782             vfconv.i[0]     *= 12;
1783             vfconv.i[1]     *= 12;
1784
1785             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1786             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1787             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1788             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1789             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1790             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1791             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1792             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1793             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1794             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1795
1796             fscal            = felec;
1797
1798             /* Update vectorial force */
1799             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1800             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1801             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1802
1803             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1804             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1805             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1806
1807             /**************************
1808              * CALCULATE INTERACTIONS *
1809              **************************/
1810
1811             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1812
1813             /* Calculate table index by multiplying r with table scale and truncate to integer */
1814             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1815             itab_tmp         = _fjsp_dtox_v2r8(rt);
1816             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1817             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1818             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1819
1820             vfconv.i[0]     *= 12;
1821             vfconv.i[1]     *= 12;
1822
1823             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1824             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1825             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1826             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1827             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1828             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1829             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1830             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1831             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1832             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1833
1834             fscal            = felec;
1835
1836             /* Update vectorial force */
1837             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1838             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1839             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1840
1841             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1842             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1843             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1844
1845             /**************************
1846              * CALCULATE INTERACTIONS *
1847              **************************/
1848
1849             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1850
1851             /* Calculate table index by multiplying r with table scale and truncate to integer */
1852             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1853             itab_tmp         = _fjsp_dtox_v2r8(rt);
1854             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1855             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1856             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1857
1858             vfconv.i[0]     *= 12;
1859             vfconv.i[1]     *= 12;
1860
1861             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1862             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1863             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1864             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1865             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1866             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1867             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1868             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1869             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1870             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1871
1872             fscal            = felec;
1873
1874             /* Update vectorial force */
1875             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1876             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1877             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1878
1879             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1880             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1881             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1882
1883             /**************************
1884              * CALCULATE INTERACTIONS *
1885              **************************/
1886
1887             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1888
1889             /* Calculate table index by multiplying r with table scale and truncate to integer */
1890             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1891             itab_tmp         = _fjsp_dtox_v2r8(rt);
1892             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1893             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1894             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1895
1896             vfconv.i[0]     *= 12;
1897             vfconv.i[1]     *= 12;
1898
1899             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1900             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1901             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1902             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1903             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1904             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1905             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1906             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1907             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1908             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1909
1910             fscal            = felec;
1911
1912             /* Update vectorial force */
1913             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1914             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1915             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1916
1917             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1918             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1919             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1920
1921             /**************************
1922              * CALCULATE INTERACTIONS *
1923              **************************/
1924
1925             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1926
1927             /* Calculate table index by multiplying r with table scale and truncate to integer */
1928             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1929             itab_tmp         = _fjsp_dtox_v2r8(rt);
1930             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1931             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1932             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1933
1934             vfconv.i[0]     *= 12;
1935             vfconv.i[1]     *= 12;
1936
1937             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1938             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1939             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1940             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1941             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1942             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1943             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1944             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1945             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1946             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1947
1948             fscal            = felec;
1949
1950             /* Update vectorial force */
1951             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1952             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1953             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1954
1955             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1956             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1957             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1958
1959             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);
1960
1961             /* Inner loop uses 432 flops */
1962         }
1963
1964         if(jidx<j_index_end)
1965         {
1966
1967             jnrA             = jjnr[jidx];
1968             j_coord_offsetA  = DIM*jnrA;
1969
1970             /* load j atom coordinates */
1971             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1972                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1973                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1974
1975             /* Calculate displacement vector */
1976             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1977             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1978             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1979             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1980             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1981             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1982             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1983             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1984             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1985             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1986             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1987             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1988             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1989             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1990             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1991             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1992             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1993             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1994             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1995             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1996             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1997             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1998             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1999             dz31             = _fjsp_sub_v2r8(iz3,jz1);
2000             dx32             = _fjsp_sub_v2r8(ix3,jx2);
2001             dy32             = _fjsp_sub_v2r8(iy3,jy2);
2002             dz32             = _fjsp_sub_v2r8(iz3,jz2);
2003             dx33             = _fjsp_sub_v2r8(ix3,jx3);
2004             dy33             = _fjsp_sub_v2r8(iy3,jy3);
2005             dz33             = _fjsp_sub_v2r8(iz3,jz3);
2006
2007             /* Calculate squared distance and things based on it */
2008             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2009             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2010             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2011             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
2012             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2013             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2014             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
2015             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
2016             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
2017             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
2018
2019             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
2020             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
2021             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
2022             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
2023             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
2024             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2025             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
2026             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
2027             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
2028             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
2029
2030             fjx0             = _fjsp_setzero_v2r8();
2031             fjy0             = _fjsp_setzero_v2r8();
2032             fjz0             = _fjsp_setzero_v2r8();
2033             fjx1             = _fjsp_setzero_v2r8();
2034             fjy1             = _fjsp_setzero_v2r8();
2035             fjz1             = _fjsp_setzero_v2r8();
2036             fjx2             = _fjsp_setzero_v2r8();
2037             fjy2             = _fjsp_setzero_v2r8();
2038             fjz2             = _fjsp_setzero_v2r8();
2039             fjx3             = _fjsp_setzero_v2r8();
2040             fjy3             = _fjsp_setzero_v2r8();
2041             fjz3             = _fjsp_setzero_v2r8();
2042
2043             /**************************
2044              * CALCULATE INTERACTIONS *
2045              **************************/
2046
2047             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2048
2049             /* Calculate table index by multiplying r with table scale and truncate to integer */
2050             rt               = _fjsp_mul_v2r8(r00,vftabscale);
2051             itab_tmp         = _fjsp_dtox_v2r8(rt);
2052             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2053             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2054             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2055
2056             vfconv.i[0]     *= 12;
2057             vfconv.i[1]     *= 12;
2058
2059             /* CUBIC SPLINE TABLE DISPERSION */
2060             vfconv.i[0]       += 4;
2061             vfconv.i[1]       += 4;
2062             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2063             F                = _fjsp_setzero_v2r8();
2064             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2065             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
2066             H                = _fjsp_setzero_v2r8();
2067             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2068             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
2069             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
2070             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
2071
2072             /* CUBIC SPLINE TABLE REPULSION */
2073             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
2074             F                = _fjsp_setzero_v2r8();
2075             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2076             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
2077             H                = _fjsp_setzero_v2r8();
2078             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2079             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
2080             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
2081             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
2082             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
2083
2084             fscal            = fvdw;
2085
2086             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2087
2088             /* Update vectorial force */
2089             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2090             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2091             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2092
2093             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2094             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2095             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2096
2097             /**************************
2098              * CALCULATE INTERACTIONS *
2099              **************************/
2100
2101             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2102
2103             /* Calculate table index by multiplying r with table scale and truncate to integer */
2104             rt               = _fjsp_mul_v2r8(r11,vftabscale);
2105             itab_tmp         = _fjsp_dtox_v2r8(rt);
2106             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2107             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2108             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2109
2110             vfconv.i[0]     *= 12;
2111             vfconv.i[1]     *= 12;
2112
2113             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2114             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2115             F                = _fjsp_setzero_v2r8();
2116             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2117             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2118             H                = _fjsp_setzero_v2r8();
2119             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2120             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2121             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2122             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
2123
2124             fscal            = felec;
2125
2126             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2127
2128             /* Update vectorial force */
2129             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2130             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2131             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2132
2133             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2134             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2135             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2136
2137             /**************************
2138              * CALCULATE INTERACTIONS *
2139              **************************/
2140
2141             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2142
2143             /* Calculate table index by multiplying r with table scale and truncate to integer */
2144             rt               = _fjsp_mul_v2r8(r12,vftabscale);
2145             itab_tmp         = _fjsp_dtox_v2r8(rt);
2146             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2147             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2148             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2149
2150             vfconv.i[0]     *= 12;
2151             vfconv.i[1]     *= 12;
2152
2153             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2154             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2155             F                = _fjsp_setzero_v2r8();
2156             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2157             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2158             H                = _fjsp_setzero_v2r8();
2159             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2160             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2161             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2162             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
2163
2164             fscal            = felec;
2165
2166             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2167
2168             /* Update vectorial force */
2169             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2170             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2171             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2172
2173             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2174             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2175             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2176
2177             /**************************
2178              * CALCULATE INTERACTIONS *
2179              **************************/
2180
2181             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2182
2183             /* Calculate table index by multiplying r with table scale and truncate to integer */
2184             rt               = _fjsp_mul_v2r8(r13,vftabscale);
2185             itab_tmp         = _fjsp_dtox_v2r8(rt);
2186             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2187             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2188             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2189
2190             vfconv.i[0]     *= 12;
2191             vfconv.i[1]     *= 12;
2192
2193             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2194             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2195             F                = _fjsp_setzero_v2r8();
2196             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2197             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2198             H                = _fjsp_setzero_v2r8();
2199             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2200             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2201             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2202             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
2203
2204             fscal            = felec;
2205
2206             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2207
2208             /* Update vectorial force */
2209             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2210             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2211             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2212
2213             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2214             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2215             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2216
2217             /**************************
2218              * CALCULATE INTERACTIONS *
2219              **************************/
2220
2221             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2222
2223             /* Calculate table index by multiplying r with table scale and truncate to integer */
2224             rt               = _fjsp_mul_v2r8(r21,vftabscale);
2225             itab_tmp         = _fjsp_dtox_v2r8(rt);
2226             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2227             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2228             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2229
2230             vfconv.i[0]     *= 12;
2231             vfconv.i[1]     *= 12;
2232
2233             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2234             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2235             F                = _fjsp_setzero_v2r8();
2236             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2237             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2238             H                = _fjsp_setzero_v2r8();
2239             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2240             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2241             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2242             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
2243
2244             fscal            = felec;
2245
2246             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2247
2248             /* Update vectorial force */
2249             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2250             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2251             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2252
2253             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2254             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2255             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2256
2257             /**************************
2258              * CALCULATE INTERACTIONS *
2259              **************************/
2260
2261             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2262
2263             /* Calculate table index by multiplying r with table scale and truncate to integer */
2264             rt               = _fjsp_mul_v2r8(r22,vftabscale);
2265             itab_tmp         = _fjsp_dtox_v2r8(rt);
2266             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2267             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2268             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2269
2270             vfconv.i[0]     *= 12;
2271             vfconv.i[1]     *= 12;
2272
2273             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2274             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2275             F                = _fjsp_setzero_v2r8();
2276             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2277             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2278             H                = _fjsp_setzero_v2r8();
2279             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2280             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2281             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2282             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
2283
2284             fscal            = felec;
2285
2286             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2287
2288             /* Update vectorial force */
2289             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2290             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2291             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2292
2293             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2294             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2295             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2296
2297             /**************************
2298              * CALCULATE INTERACTIONS *
2299              **************************/
2300
2301             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2302
2303             /* Calculate table index by multiplying r with table scale and truncate to integer */
2304             rt               = _fjsp_mul_v2r8(r23,vftabscale);
2305             itab_tmp         = _fjsp_dtox_v2r8(rt);
2306             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2307             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2308             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2309
2310             vfconv.i[0]     *= 12;
2311             vfconv.i[1]     *= 12;
2312
2313             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2314             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2315             F                = _fjsp_setzero_v2r8();
2316             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2317             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2318             H                = _fjsp_setzero_v2r8();
2319             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2320             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2321             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2322             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
2323
2324             fscal            = felec;
2325
2326             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2327
2328             /* Update vectorial force */
2329             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2330             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2331             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2332
2333             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2334             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2335             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2336
2337             /**************************
2338              * CALCULATE INTERACTIONS *
2339              **************************/
2340
2341             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2342
2343             /* Calculate table index by multiplying r with table scale and truncate to integer */
2344             rt               = _fjsp_mul_v2r8(r31,vftabscale);
2345             itab_tmp         = _fjsp_dtox_v2r8(rt);
2346             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2347             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2348             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2349
2350             vfconv.i[0]     *= 12;
2351             vfconv.i[1]     *= 12;
2352
2353             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2354             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2355             F                = _fjsp_setzero_v2r8();
2356             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2357             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2358             H                = _fjsp_setzero_v2r8();
2359             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2360             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2361             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2362             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
2363
2364             fscal            = felec;
2365
2366             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2367
2368             /* Update vectorial force */
2369             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2370             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2371             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2372
2373             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2374             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2375             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2376
2377             /**************************
2378              * CALCULATE INTERACTIONS *
2379              **************************/
2380
2381             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2382
2383             /* Calculate table index by multiplying r with table scale and truncate to integer */
2384             rt               = _fjsp_mul_v2r8(r32,vftabscale);
2385             itab_tmp         = _fjsp_dtox_v2r8(rt);
2386             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2387             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2388             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2389
2390             vfconv.i[0]     *= 12;
2391             vfconv.i[1]     *= 12;
2392
2393             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2394             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2395             F                = _fjsp_setzero_v2r8();
2396             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2397             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2398             H                = _fjsp_setzero_v2r8();
2399             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2400             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2401             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2402             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
2403
2404             fscal            = felec;
2405
2406             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2407
2408             /* Update vectorial force */
2409             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2410             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2411             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2412
2413             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2414             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2415             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2416
2417             /**************************
2418              * CALCULATE INTERACTIONS *
2419              **************************/
2420
2421             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2422
2423             /* Calculate table index by multiplying r with table scale and truncate to integer */
2424             rt               = _fjsp_mul_v2r8(r33,vftabscale);
2425             itab_tmp         = _fjsp_dtox_v2r8(rt);
2426             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2427             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2428             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2429
2430             vfconv.i[0]     *= 12;
2431             vfconv.i[1]     *= 12;
2432
2433             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2434             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2435             F                = _fjsp_setzero_v2r8();
2436             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2437             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2438             H                = _fjsp_setzero_v2r8();
2439             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2440             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2441             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2442             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
2443
2444             fscal            = felec;
2445
2446             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2447
2448             /* Update vectorial force */
2449             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2450             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2451             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2452
2453             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2454             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2455             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2456
2457             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2458
2459             /* Inner loop uses 432 flops */
2460         }
2461
2462         /* End of innermost loop */
2463
2464         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2465                                               f+i_coord_offset,fshift+i_shift_offset);
2466
2467         /* Increment number of inner iterations */
2468         inneriter                  += j_index_end - j_index_start;
2469
2470         /* Outer loop uses 24 flops */
2471     }
2472
2473     /* Increment number of outer iterations */
2474     outeriter        += nri;
2475
2476     /* Update outer/inner flops */
2477
2478     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*432);
2479 }