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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 112     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 113     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 114     real             *vftab;
 115     _fjsp_v2r8       itab_tmp;
 116     _fjsp_v2r8       dummy_mask,cutoff_mask;
 117     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 118     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 119     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 120
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     vftab            = kernel_data->table_elec_vdw->data;
 139     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 144     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 145     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 149     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 150     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 151     vdwjidx0A        = 2*vdwtype[inr+0];
 152     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 155     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 156     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 157     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 158     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 159     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 160     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 161     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 162     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 163
 164     /* Avoid stupid compiler warnings */
 165     jnrA = jnrB = 0;
 166     j_coord_offsetA = 0;
 167     j_coord_offsetB = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 189
 190         fix0             = _fjsp_setzero_v2r8();
 191         fiy0             = _fjsp_setzero_v2r8();
 192         fiz0             = _fjsp_setzero_v2r8();
 193         fix1             = _fjsp_setzero_v2r8();
 194         fiy1             = _fjsp_setzero_v2r8();
 195         fiz1             = _fjsp_setzero_v2r8();
 196         fix2             = _fjsp_setzero_v2r8();
 197         fiy2             = _fjsp_setzero_v2r8();
 198         fiz2             = _fjsp_setzero_v2r8();
 199         fix3             = _fjsp_setzero_v2r8();
 200         fiy3             = _fjsp_setzero_v2r8();
 201         fiz3             = _fjsp_setzero_v2r8();
 202
 203         /* Reset potential sums */
 204         velecsum         = _fjsp_setzero_v2r8();
 205         vvdwsum          = _fjsp_setzero_v2r8();
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 209         {
 210
 211             /* Get j neighbor index, and coordinate index */
 212             jnrA             = jjnr[jidx];
 213             jnrB             = jjnr[jidx+1];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216
 217             /* load j atom coordinates */
 218             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 219                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 220                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 224             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 225             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 226             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 227             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 228             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 229             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 230             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 231             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 232             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 233             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 234             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 235             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 236             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 237             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 238             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 239             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 240             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 241             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 242             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 243             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 244             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 245             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 246             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 247             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 248             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 249             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 250             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 251             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 252             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 256             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 257             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 258             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 259             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 260             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 261             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 262             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 263             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 264             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 265
 266             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 267             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 268             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 269             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 270             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 271             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 272             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 273             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 274             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 275             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 276
 277             fjx0             = _fjsp_setzero_v2r8();
 278             fjy0             = _fjsp_setzero_v2r8();
 279             fjz0             = _fjsp_setzero_v2r8();
 280             fjx1             = _fjsp_setzero_v2r8();
 281             fjy1             = _fjsp_setzero_v2r8();
 282             fjz1             = _fjsp_setzero_v2r8();
 283             fjx2             = _fjsp_setzero_v2r8();
 284             fjy2             = _fjsp_setzero_v2r8();
 285             fjz2             = _fjsp_setzero_v2r8();
 286             fjx3             = _fjsp_setzero_v2r8();
 287             fjy3             = _fjsp_setzero_v2r8();
 288             fjz3             = _fjsp_setzero_v2r8();
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 295
 296             /* Calculate table index by multiplying r with table scale and truncate to integer */
 297             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 298             itab_tmp         = _fjsp_dtox_v2r8(rt);
 299             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 300             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 301             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 302
 303             vfconv.i[0]     *= 12;
 304             vfconv.i[1]     *= 12;
 305
 306             /* CUBIC SPLINE TABLE DISPERSION */
 307             vfconv.i[0]       += 4;
 308             vfconv.i[1]       += 4;
 309             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 310             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 311             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 312             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 313             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 314             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 315             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 316             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 317             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 318             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 319             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 320
 321             /* CUBIC SPLINE TABLE REPULSION */
 322             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 323             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 324             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 325             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 326             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 327             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 328             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 329             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 330             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 331             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 332             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 333             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 334             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 338
 339             fscal            = fvdw;
 340
 341             /* Update vectorial force */
 342             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 343             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 344             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 345
 346             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 347             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 348             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 355
 356             /* Calculate table index by multiplying r with table scale and truncate to integer */
 357             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 358             itab_tmp         = _fjsp_dtox_v2r8(rt);
 359             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 360             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 361             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 362
 363             vfconv.i[0]     *= 12;
 364             vfconv.i[1]     *= 12;
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 368             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 369             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 370             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 371             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 372             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 373             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 374             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 375             velec            = _fjsp_mul_v2r8(qq11,VV);
 376             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 377             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             /* Update vectorial force */
 385             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 386             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 387             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 388
 389             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 390             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 391             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 398
 399             /* Calculate table index by multiplying r with table scale and truncate to integer */
 400             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 401             itab_tmp         = _fjsp_dtox_v2r8(rt);
 402             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 403             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 404             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 405
 406             vfconv.i[0]     *= 12;
 407             vfconv.i[1]     *= 12;
 408
 409             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 410             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 411             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 412             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 413             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 414             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 415             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 416             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 417             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 418             velec            = _fjsp_mul_v2r8(qq12,VV);
 419             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 420             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Update vectorial force */
 428             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 429             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 430             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 431
 432             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 433             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 434             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 441
 442             /* Calculate table index by multiplying r with table scale and truncate to integer */
 443             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 444             itab_tmp         = _fjsp_dtox_v2r8(rt);
 445             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 446             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 447             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 448
 449             vfconv.i[0]     *= 12;
 450             vfconv.i[1]     *= 12;
 451
 452             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 453             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 454             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 455             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 456             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 457             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 458             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 459             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 460             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 461             velec            = _fjsp_mul_v2r8(qq13,VV);
 462             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 463             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
 464
 465             /* Update potential sum for this i atom from the interaction with this j atom. */
 466             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             /* Update vectorial force */
 471             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 472             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 473             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 474
 475             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 476             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 477             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 484
 485             /* Calculate table index by multiplying r with table scale and truncate to integer */
 486             rt               = _fjsp_mul_v2r8(r21,vftabscale);
 487             itab_tmp         = _fjsp_dtox_v2r8(rt);
 488             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 489             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 490             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 491
 492             vfconv.i[0]     *= 12;
 493             vfconv.i[1]     *= 12;
 494
 495             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 496             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 497             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 498             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 499             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 500             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 501             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 502             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 503             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 504             velec            = _fjsp_mul_v2r8(qq21,VV);
 505             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 506             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             /* Update vectorial force */
 514             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 515             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 516             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 517
 518             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 519             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 520             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 527
 528             /* Calculate table index by multiplying r with table scale and truncate to integer */
 529             rt               = _fjsp_mul_v2r8(r22,vftabscale);
 530             itab_tmp         = _fjsp_dtox_v2r8(rt);
 531             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 532             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 533             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 534
 535             vfconv.i[0]     *= 12;
 536             vfconv.i[1]     *= 12;
 537
 538             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 539             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 540             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 541             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 542             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 543             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 544             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 545             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 546             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 547             velec            = _fjsp_mul_v2r8(qq22,VV);
 548             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 549             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 553
 554             fscal            = felec;
 555
 556             /* Update vectorial force */
 557             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 558             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 559             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 560
 561             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 562             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 563             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 570
 571             /* Calculate table index by multiplying r with table scale and truncate to integer */
 572             rt               = _fjsp_mul_v2r8(r23,vftabscale);
 573             itab_tmp         = _fjsp_dtox_v2r8(rt);
 574             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 575             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 576             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 577
 578             vfconv.i[0]     *= 12;
 579             vfconv.i[1]     *= 12;
 580
 581             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 582             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 583             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 584             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 585             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 586             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 587             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 588             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 589             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 590             velec            = _fjsp_mul_v2r8(qq23,VV);
 591             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 592             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 596
 597             fscal            = felec;
 598
 599             /* Update vectorial force */
 600             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 601             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 602             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 603
 604             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 605             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 606             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 613
 614             /* Calculate table index by multiplying r with table scale and truncate to integer */
 615             rt               = _fjsp_mul_v2r8(r31,vftabscale);
 616             itab_tmp         = _fjsp_dtox_v2r8(rt);
 617             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 618             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 619             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 620
 621             vfconv.i[0]     *= 12;
 622             vfconv.i[1]     *= 12;
 623
 624             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 625             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 626             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 627             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 628             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 629             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 630             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 631             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 632             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 633             velec            = _fjsp_mul_v2r8(qq31,VV);
 634             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 635             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
 636
 637             /* Update potential sum for this i atom from the interaction with this j atom. */
 638             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 639
 640             fscal            = felec;
 641
 642             /* Update vectorial force */
 643             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 644             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 645             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 646
 647             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 648             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 649             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 650
 651             /**************************
 652              * CALCULATE INTERACTIONS *
 653              **************************/
 654
 655             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 656
 657             /* Calculate table index by multiplying r with table scale and truncate to integer */
 658             rt               = _fjsp_mul_v2r8(r32,vftabscale);
 659             itab_tmp         = _fjsp_dtox_v2r8(rt);
 660             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 661             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 662             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 663
 664             vfconv.i[0]     *= 12;
 665             vfconv.i[1]     *= 12;
 666
 667             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 668             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 669             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 670             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 671             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 672             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 673             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 674             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 675             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 676             velec            = _fjsp_mul_v2r8(qq32,VV);
 677             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 678             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 682
 683             fscal            = felec;
 684
 685             /* Update vectorial force */
 686             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 687             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 688             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 689
 690             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 691             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 692             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 693
 694             /**************************
 695              * CALCULATE INTERACTIONS *
 696              **************************/
 697
 698             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 699
 700             /* Calculate table index by multiplying r with table scale and truncate to integer */
 701             rt               = _fjsp_mul_v2r8(r33,vftabscale);
 702             itab_tmp         = _fjsp_dtox_v2r8(rt);
 703             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 704             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 705             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 706
 707             vfconv.i[0]     *= 12;
 708             vfconv.i[1]     *= 12;
 709
 710             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 711             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 712             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 713             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 714             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 715             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 716             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 717             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 718             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 719             velec            = _fjsp_mul_v2r8(qq33,VV);
 720             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 721             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
 722
 723             /* Update potential sum for this i atom from the interaction with this j atom. */
 724             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 725
 726             fscal            = felec;
 727
 728             /* Update vectorial force */
 729             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 730             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 731             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 732
 733             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 734             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 735             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 736
 737             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);
 738
 739             /* Inner loop uses 476 flops */
 740         }
 741
 742         if(jidx<j_index_end)
 743         {
 744
 745             jnrA             = jjnr[jidx];
 746             j_coord_offsetA  = DIM*jnrA;
 747
 748             /* load j atom coordinates */
 749             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 750                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 751                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 752
 753             /* Calculate displacement vector */
 754             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 755             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 756             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 757             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 758             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 759             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 760             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 761             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 762             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 763             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 764             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 765             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 766             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 767             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 768             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 769             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 770             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 771             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 772             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 773             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 774             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 775             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 776             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 777             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 778             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 779             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 780             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 781             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 782             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 783             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 784
 785             /* Calculate squared distance and things based on it */
 786             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 787             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 788             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 789             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 790             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 791             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 792             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 793             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 794             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 795             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 796
 797             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 798             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 799             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 800             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 801             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 802             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 803             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 804             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 805             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 806             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 807
 808             fjx0             = _fjsp_setzero_v2r8();
 809             fjy0             = _fjsp_setzero_v2r8();
 810             fjz0             = _fjsp_setzero_v2r8();
 811             fjx1             = _fjsp_setzero_v2r8();
 812             fjy1             = _fjsp_setzero_v2r8();
 813             fjz1             = _fjsp_setzero_v2r8();
 814             fjx2             = _fjsp_setzero_v2r8();
 815             fjy2             = _fjsp_setzero_v2r8();
 816             fjz2             = _fjsp_setzero_v2r8();
 817             fjx3             = _fjsp_setzero_v2r8();
 818             fjy3             = _fjsp_setzero_v2r8();
 819             fjz3             = _fjsp_setzero_v2r8();
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 826
 827             /* Calculate table index by multiplying r with table scale and truncate to integer */
 828             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 829             itab_tmp         = _fjsp_dtox_v2r8(rt);
 830             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 831             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 832             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 833
 834             vfconv.i[0]     *= 12;
 835             vfconv.i[1]     *= 12;
 836
 837             /* CUBIC SPLINE TABLE DISPERSION */
 838             vfconv.i[0]       += 4;
 839             vfconv.i[1]       += 4;
 840             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 841             F                = _fjsp_setzero_v2r8();
 842             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 843             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 844             H                = _fjsp_setzero_v2r8();
 845             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 846             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 847             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 848             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 849             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 850             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 851
 852             /* CUBIC SPLINE TABLE REPULSION */
 853             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 854             F                = _fjsp_setzero_v2r8();
 855             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 856             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 857             H                = _fjsp_setzero_v2r8();
 858             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 859             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 860             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 861             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 862             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 863             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 864             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 865             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 866
 867             /* Update potential sum for this i atom from the interaction with this j atom. */
 868             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 869             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 870
 871             fscal            = fvdw;
 872
 873             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 874
 875             /* Update vectorial force */
 876             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 877             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 878             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 879
 880             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 881             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 882             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 889
 890             /* Calculate table index by multiplying r with table scale and truncate to integer */
 891             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 892             itab_tmp         = _fjsp_dtox_v2r8(rt);
 893             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 894             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 895             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 896
 897             vfconv.i[0]     *= 12;
 898             vfconv.i[1]     *= 12;
 899
 900             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 901             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 902             F                = _fjsp_setzero_v2r8();
 903             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 904             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 905             H                = _fjsp_setzero_v2r8();
 906             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 907             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 908             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 909             velec            = _fjsp_mul_v2r8(qq11,VV);
 910             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 911             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 912
 913             /* Update potential sum for this i atom from the interaction with this j atom. */
 914             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 915             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 916
 917             fscal            = felec;
 918
 919             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 920
 921             /* Update vectorial force */
 922             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 923             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 924             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 925
 926             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 927             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 928             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 935
 936             /* Calculate table index by multiplying r with table scale and truncate to integer */
 937             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 938             itab_tmp         = _fjsp_dtox_v2r8(rt);
 939             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 940             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 941             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 942
 943             vfconv.i[0]     *= 12;
 944             vfconv.i[1]     *= 12;
 945
 946             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 947             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 948             F                = _fjsp_setzero_v2r8();
 949             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 950             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 951             H                = _fjsp_setzero_v2r8();
 952             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 953             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 954             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 955             velec            = _fjsp_mul_v2r8(qq12,VV);
 956             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 957             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 958
 959             /* Update potential sum for this i atom from the interaction with this j atom. */
 960             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 961             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 962
 963             fscal            = felec;
 964
 965             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 966
 967             /* Update vectorial force */
 968             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 969             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 970             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 971
 972             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 973             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 974             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 981
 982             /* Calculate table index by multiplying r with table scale and truncate to integer */
 983             rt               = _fjsp_mul_v2r8(r13,vftabscale);
 984             itab_tmp         = _fjsp_dtox_v2r8(rt);
 985             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 986             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 987             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 988
 989             vfconv.i[0]     *= 12;
 990             vfconv.i[1]     *= 12;
 991
 992             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 993             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 994             F                = _fjsp_setzero_v2r8();
 995             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 996             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 997             H                = _fjsp_setzero_v2r8();
 998             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 999             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1000             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1001             velec            = _fjsp_mul_v2r8(qq13,VV);
1002             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1003             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
1004
1005             /* Update potential sum for this i atom from the interaction with this j atom. */
1006             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1007             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1008
1009             fscal            = felec;
1010
1011             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1012
1013             /* Update vectorial force */
1014             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1015             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1016             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1017
1018             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1019             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1020             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1021
1022             /**************************
1023              * CALCULATE INTERACTIONS *
1024              **************************/
1025
1026             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1027
1028             /* Calculate table index by multiplying r with table scale and truncate to integer */
1029             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1030             itab_tmp         = _fjsp_dtox_v2r8(rt);
1031             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1032             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1033             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1034
1035             vfconv.i[0]     *= 12;
1036             vfconv.i[1]     *= 12;
1037
1038             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1039             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1040             F                = _fjsp_setzero_v2r8();
1041             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1042             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1043             H                = _fjsp_setzero_v2r8();
1044             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1045             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1046             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1047             velec            = _fjsp_mul_v2r8(qq21,VV);
1048             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1049             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1050
1051             /* Update potential sum for this i atom from the interaction with this j atom. */
1052             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1053             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1054
1055             fscal            = felec;
1056
1057             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1058
1059             /* Update vectorial force */
1060             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1061             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1062             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1063
1064             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1065             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1066             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1073
1074             /* Calculate table index by multiplying r with table scale and truncate to integer */
1075             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1076             itab_tmp         = _fjsp_dtox_v2r8(rt);
1077             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1078             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1079             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1080
1081             vfconv.i[0]     *= 12;
1082             vfconv.i[1]     *= 12;
1083
1084             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1085             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1086             F                = _fjsp_setzero_v2r8();
1087             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1088             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1089             H                = _fjsp_setzero_v2r8();
1090             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1091             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1092             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1093             velec            = _fjsp_mul_v2r8(qq22,VV);
1094             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1095             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1096
1097             /* Update potential sum for this i atom from the interaction with this j atom. */
1098             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1099             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1100
1101             fscal            = felec;
1102
1103             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1104
1105             /* Update vectorial force */
1106             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1107             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1108             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1109
1110             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1111             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1112             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1113
1114             /**************************
1115              * CALCULATE INTERACTIONS *
1116              **************************/
1117
1118             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1119
1120             /* Calculate table index by multiplying r with table scale and truncate to integer */
1121             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1122             itab_tmp         = _fjsp_dtox_v2r8(rt);
1123             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1124             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1125             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1126
1127             vfconv.i[0]     *= 12;
1128             vfconv.i[1]     *= 12;
1129
1130             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1131             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1132             F                = _fjsp_setzero_v2r8();
1133             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1134             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1135             H                = _fjsp_setzero_v2r8();
1136             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1137             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1138             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1139             velec            = _fjsp_mul_v2r8(qq23,VV);
1140             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1141             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1142
1143             /* Update potential sum for this i atom from the interaction with this j atom. */
1144             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1145             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1146
1147             fscal            = felec;
1148
1149             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1150
1151             /* Update vectorial force */
1152             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1153             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1154             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1155
1156             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1157             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1158             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1165
1166             /* Calculate table index by multiplying r with table scale and truncate to integer */
1167             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1168             itab_tmp         = _fjsp_dtox_v2r8(rt);
1169             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1170             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1171             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1172
1173             vfconv.i[0]     *= 12;
1174             vfconv.i[1]     *= 12;
1175
1176             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1177             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1178             F                = _fjsp_setzero_v2r8();
1179             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1180             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1181             H                = _fjsp_setzero_v2r8();
1182             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1183             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1184             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1185             velec            = _fjsp_mul_v2r8(qq31,VV);
1186             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1187             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1188
1189             /* Update potential sum for this i atom from the interaction with this j atom. */
1190             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1191             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1192
1193             fscal            = felec;
1194
1195             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1196
1197             /* Update vectorial force */
1198             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1199             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1200             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1201
1202             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1203             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1204             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1205
1206             /**************************
1207              * CALCULATE INTERACTIONS *
1208              **************************/
1209
1210             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1211
1212             /* Calculate table index by multiplying r with table scale and truncate to integer */
1213             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1214             itab_tmp         = _fjsp_dtox_v2r8(rt);
1215             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1216             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1217             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1218
1219             vfconv.i[0]     *= 12;
1220             vfconv.i[1]     *= 12;
1221
1222             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1223             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1224             F                = _fjsp_setzero_v2r8();
1225             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1226             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1227             H                = _fjsp_setzero_v2r8();
1228             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1229             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1230             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1231             velec            = _fjsp_mul_v2r8(qq32,VV);
1232             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1233             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1234
1235             /* Update potential sum for this i atom from the interaction with this j atom. */
1236             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1237             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1238
1239             fscal            = felec;
1240
1241             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1242
1243             /* Update vectorial force */
1244             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1245             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1246             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1247
1248             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1249             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1250             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1251
1252             /**************************
1253              * CALCULATE INTERACTIONS *
1254              **************************/
1255
1256             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1257
1258             /* Calculate table index by multiplying r with table scale and truncate to integer */
1259             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1260             itab_tmp         = _fjsp_dtox_v2r8(rt);
1261             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1262             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1263             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1264
1265             vfconv.i[0]     *= 12;
1266             vfconv.i[1]     *= 12;
1267
1268             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1269             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1270             F                = _fjsp_setzero_v2r8();
1271             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1272             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1273             H                = _fjsp_setzero_v2r8();
1274             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1275             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1276             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1277             velec            = _fjsp_mul_v2r8(qq33,VV);
1278             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1279             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1280
1281             /* Update potential sum for this i atom from the interaction with this j atom. */
1282             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1283             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1284
1285             fscal            = felec;
1286
1287             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1288
1289             /* Update vectorial force */
1290             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1291             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1292             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1293
1294             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1295             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1296             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1297
1298             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1299
1300             /* Inner loop uses 476 flops */
1301         }
1302
1303         /* End of innermost loop */
1304
1305         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1306                                               f+i_coord_offset,fshift+i_shift_offset);
1307
1308         ggid                        = gid[iidx];
1309         /* Update potential energies */
1310         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1311         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1312
1313         /* Increment number of inner iterations */
1314         inneriter                  += j_index_end - j_index_start;
1315
1316         /* Outer loop uses 26 flops */
1317     }
1318
1319     /* Increment number of outer iterations */
1320     outeriter        += nri;
1321
1322     /* Update outer/inner flops */
1323
1324     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*476);
1325 }
1326 /*
1327  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
1328  * Electrostatics interaction: CubicSplineTable
1329  * VdW interaction:            CubicSplineTable
1330  * Geometry:                   Water4-Water4
1331  * Calculate force/pot:        Force
1332  */
1333 void
1334 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
1335                     (t_nblist                    * gmx_restrict       nlist,
1336                      rvec                        * gmx_restrict          xx,
1337                      rvec                        * gmx_restrict          ff,
1338                      t_forcerec                  * gmx_restrict          fr,
1339                      t_mdatoms                   * gmx_restrict     mdatoms,
1340                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1341                      t_nrnb                      * gmx_restrict        nrnb)
1342 {
1343     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1344      * just 0 for non-waters.
1345      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1346      * jnr indices corresponding to data put in the four positions in the SIMD register.
1347      */
1348     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1349     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1350     int              jnrA,jnrB;
1351     int              j_coord_offsetA,j_coord_offsetB;
1352     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1353     real             rcutoff_scalar;
1354     real             *shiftvec,*fshift,*x,*f;
1355     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1356     int              vdwioffset0;
1357     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1358     int              vdwioffset1;
1359     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1360     int              vdwioffset2;
1361     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1362     int              vdwioffset3;
1363     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1364     int              vdwjidx0A,vdwjidx0B;
1365     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1366     int              vdwjidx1A,vdwjidx1B;
1367     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1368     int              vdwjidx2A,vdwjidx2B;
1369     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1370     int              vdwjidx3A,vdwjidx3B;
1371     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1372     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1373     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1374     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1375     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1376     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1377     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1378     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1379     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1380     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1381     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1382     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1383     real             *charge;
1384     int              nvdwtype;
1385     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1386     int              *vdwtype;
1387     real             *vdwparam;
1388     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1389     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1390     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1391     real             *vftab;
1392     _fjsp_v2r8       itab_tmp;
1393     _fjsp_v2r8       dummy_mask,cutoff_mask;
1394     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1395     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1396     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1397
1398     x                = xx[0];
1399     f                = ff[0];
1400
1401     nri              = nlist->nri;
1402     iinr             = nlist->iinr;
1403     jindex           = nlist->jindex;
1404     jjnr             = nlist->jjnr;
1405     shiftidx         = nlist->shift;
1406     gid              = nlist->gid;
1407     shiftvec         = fr->shift_vec[0];
1408     fshift           = fr->fshift[0];
1409     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1410     charge           = mdatoms->chargeA;
1411     nvdwtype         = fr->ntype;
1412     vdwparam         = fr->nbfp;
1413     vdwtype          = mdatoms->typeA;
1414
1415     vftab            = kernel_data->table_elec_vdw->data;
1416     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
1417
1418     /* Setup water-specific parameters */
1419     inr              = nlist->iinr[0];
1420     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1421     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1422     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1423     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1424
1425     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1426     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1427     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1428     vdwjidx0A        = 2*vdwtype[inr+0];
1429     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1430     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1431     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1432     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1433     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1434     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1435     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1436     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1437     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1438     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1439     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1440
1441     /* Avoid stupid compiler warnings */
1442     jnrA = jnrB = 0;
1443     j_coord_offsetA = 0;
1444     j_coord_offsetB = 0;
1445
1446     outeriter        = 0;
1447     inneriter        = 0;
1448
1449     /* Start outer loop over neighborlists */
1450     for(iidx=0; iidx<nri; iidx++)
1451     {
1452         /* Load shift vector for this list */
1453         i_shift_offset   = DIM*shiftidx[iidx];
1454
1455         /* Load limits for loop over neighbors */
1456         j_index_start    = jindex[iidx];
1457         j_index_end      = jindex[iidx+1];
1458
1459         /* Get outer coordinate index */
1460         inr              = iinr[iidx];
1461         i_coord_offset   = DIM*inr;
1462
1463         /* Load i particle coords and add shift vector */
1464         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1465                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1466
1467         fix0             = _fjsp_setzero_v2r8();
1468         fiy0             = _fjsp_setzero_v2r8();
1469         fiz0             = _fjsp_setzero_v2r8();
1470         fix1             = _fjsp_setzero_v2r8();
1471         fiy1             = _fjsp_setzero_v2r8();
1472         fiz1             = _fjsp_setzero_v2r8();
1473         fix2             = _fjsp_setzero_v2r8();
1474         fiy2             = _fjsp_setzero_v2r8();
1475         fiz2             = _fjsp_setzero_v2r8();
1476         fix3             = _fjsp_setzero_v2r8();
1477         fiy3             = _fjsp_setzero_v2r8();
1478         fiz3             = _fjsp_setzero_v2r8();
1479
1480         /* Start inner kernel loop */
1481         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1482         {
1483
1484             /* Get j neighbor index, and coordinate index */
1485             jnrA             = jjnr[jidx];
1486             jnrB             = jjnr[jidx+1];
1487             j_coord_offsetA  = DIM*jnrA;
1488             j_coord_offsetB  = DIM*jnrB;
1489
1490             /* load j atom coordinates */
1491             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1492                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1493                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1494
1495             /* Calculate displacement vector */
1496             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1497             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1498             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1499             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1500             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1501             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1502             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1503             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1504             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1505             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1506             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1507             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1508             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1509             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1510             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1511             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1512             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1513             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1514             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1515             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1516             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1517             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1518             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1519             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1520             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1521             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1522             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1523             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1524             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1525             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1526
1527             /* Calculate squared distance and things based on it */
1528             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1529             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1530             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1531             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1532             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1533             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1534             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1535             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1536             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1537             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1538
1539             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1540             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1541             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1542             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1543             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1544             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1545             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1546             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1547             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1548             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1549
1550             fjx0             = _fjsp_setzero_v2r8();
1551             fjy0             = _fjsp_setzero_v2r8();
1552             fjz0             = _fjsp_setzero_v2r8();
1553             fjx1             = _fjsp_setzero_v2r8();
1554             fjy1             = _fjsp_setzero_v2r8();
1555             fjz1             = _fjsp_setzero_v2r8();
1556             fjx2             = _fjsp_setzero_v2r8();
1557             fjy2             = _fjsp_setzero_v2r8();
1558             fjz2             = _fjsp_setzero_v2r8();
1559             fjx3             = _fjsp_setzero_v2r8();
1560             fjy3             = _fjsp_setzero_v2r8();
1561             fjz3             = _fjsp_setzero_v2r8();
1562
1563             /**************************
1564              * CALCULATE INTERACTIONS *
1565              **************************/
1566
1567             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1568
1569             /* Calculate table index by multiplying r with table scale and truncate to integer */
1570             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1571             itab_tmp         = _fjsp_dtox_v2r8(rt);
1572             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1573             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1574             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1575
1576             vfconv.i[0]     *= 12;
1577             vfconv.i[1]     *= 12;
1578
1579             /* CUBIC SPLINE TABLE DISPERSION */
1580             vfconv.i[0]       += 4;
1581             vfconv.i[1]       += 4;
1582             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1583             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1584             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1585             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1586             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1587             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1588             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1589             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1590             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1591
1592             /* CUBIC SPLINE TABLE REPULSION */
1593             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1594             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1595             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1596             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1597             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1598             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1599             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1600             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1601             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1602             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1603
1604             fscal            = fvdw;
1605
1606             /* Update vectorial force */
1607             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1608             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1609             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1610
1611             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1612             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1613             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1620
1621             /* Calculate table index by multiplying r with table scale and truncate to integer */
1622             rt               = _fjsp_mul_v2r8(r11,vftabscale);
1623             itab_tmp         = _fjsp_dtox_v2r8(rt);
1624             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1625             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1626             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1627
1628             vfconv.i[0]     *= 12;
1629             vfconv.i[1]     *= 12;
1630
1631             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1632             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1633             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1634             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1635             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1636             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1637             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1638             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1639             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1640             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
1641
1642             fscal            = felec;
1643
1644             /* Update vectorial force */
1645             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1646             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1647             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1648
1649             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1650             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1651             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1652
1653             /**************************
1654              * CALCULATE INTERACTIONS *
1655              **************************/
1656
1657             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1658
1659             /* Calculate table index by multiplying r with table scale and truncate to integer */
1660             rt               = _fjsp_mul_v2r8(r12,vftabscale);
1661             itab_tmp         = _fjsp_dtox_v2r8(rt);
1662             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1663             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1664             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1665
1666             vfconv.i[0]     *= 12;
1667             vfconv.i[1]     *= 12;
1668
1669             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1670             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1671             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1672             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1673             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1674             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1675             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1676             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1677             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1678             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
1679
1680             fscal            = felec;
1681
1682             /* Update vectorial force */
1683             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1684             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1685             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1686
1687             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1688             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1689             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1690
1691             /**************************
1692              * CALCULATE INTERACTIONS *
1693              **************************/
1694
1695             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1696
1697             /* Calculate table index by multiplying r with table scale and truncate to integer */
1698             rt               = _fjsp_mul_v2r8(r13,vftabscale);
1699             itab_tmp         = _fjsp_dtox_v2r8(rt);
1700             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1701             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1702             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1703
1704             vfconv.i[0]     *= 12;
1705             vfconv.i[1]     *= 12;
1706
1707             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1708             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1709             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1710             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1711             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1712             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1713             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1714             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1715             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1716             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
1717
1718             fscal            = felec;
1719
1720             /* Update vectorial force */
1721             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1722             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1723             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1724
1725             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1726             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1727             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1728
1729             /**************************
1730              * CALCULATE INTERACTIONS *
1731              **************************/
1732
1733             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1734
1735             /* Calculate table index by multiplying r with table scale and truncate to integer */
1736             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1737             itab_tmp         = _fjsp_dtox_v2r8(rt);
1738             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1739             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1740             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1741
1742             vfconv.i[0]     *= 12;
1743             vfconv.i[1]     *= 12;
1744
1745             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1746             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1747             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1748             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1749             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1750             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1751             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1752             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1753             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1754             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1755
1756             fscal            = felec;
1757
1758             /* Update vectorial force */
1759             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1760             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1761             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1762
1763             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1764             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1765             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1766
1767             /**************************
1768              * CALCULATE INTERACTIONS *
1769              **************************/
1770
1771             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1772
1773             /* Calculate table index by multiplying r with table scale and truncate to integer */
1774             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1775             itab_tmp         = _fjsp_dtox_v2r8(rt);
1776             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1777             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1778             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1779
1780             vfconv.i[0]     *= 12;
1781             vfconv.i[1]     *= 12;
1782
1783             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1784             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1785             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1786             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1787             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1788             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1789             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1790             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1791             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1792             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1793
1794             fscal            = felec;
1795
1796             /* Update vectorial force */
1797             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1798             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1799             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1800
1801             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1802             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1803             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1804
1805             /**************************
1806              * CALCULATE INTERACTIONS *
1807              **************************/
1808
1809             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1810
1811             /* Calculate table index by multiplying r with table scale and truncate to integer */
1812             rt               = _fjsp_mul_v2r8(r23,vftabscale);
1813             itab_tmp         = _fjsp_dtox_v2r8(rt);
1814             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1815             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1816             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1817
1818             vfconv.i[0]     *= 12;
1819             vfconv.i[1]     *= 12;
1820
1821             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1822             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1823             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1824             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1825             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1826             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1827             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1828             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1829             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1830             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
1831
1832             fscal            = felec;
1833
1834             /* Update vectorial force */
1835             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1836             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1837             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1838
1839             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1840             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1841             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1842
1843             /**************************
1844              * CALCULATE INTERACTIONS *
1845              **************************/
1846
1847             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1848
1849             /* Calculate table index by multiplying r with table scale and truncate to integer */
1850             rt               = _fjsp_mul_v2r8(r31,vftabscale);
1851             itab_tmp         = _fjsp_dtox_v2r8(rt);
1852             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1853             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1854             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1855
1856             vfconv.i[0]     *= 12;
1857             vfconv.i[1]     *= 12;
1858
1859             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1860             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1861             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1862             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1863             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1864             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1865             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1866             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1867             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1868             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
1869
1870             fscal            = felec;
1871
1872             /* Update vectorial force */
1873             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1874             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1875             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1876
1877             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1878             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1879             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1880
1881             /**************************
1882              * CALCULATE INTERACTIONS *
1883              **************************/
1884
1885             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1886
1887             /* Calculate table index by multiplying r with table scale and truncate to integer */
1888             rt               = _fjsp_mul_v2r8(r32,vftabscale);
1889             itab_tmp         = _fjsp_dtox_v2r8(rt);
1890             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1891             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1892             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1893
1894             vfconv.i[0]     *= 12;
1895             vfconv.i[1]     *= 12;
1896
1897             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1898             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1899             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1900             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1901             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1902             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1903             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1904             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1905             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1906             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
1907
1908             fscal            = felec;
1909
1910             /* Update vectorial force */
1911             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1912             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1913             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1914
1915             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1916             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1917             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1918
1919             /**************************
1920              * CALCULATE INTERACTIONS *
1921              **************************/
1922
1923             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1924
1925             /* Calculate table index by multiplying r with table scale and truncate to integer */
1926             rt               = _fjsp_mul_v2r8(r33,vftabscale);
1927             itab_tmp         = _fjsp_dtox_v2r8(rt);
1928             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1929             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1930             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1931
1932             vfconv.i[0]     *= 12;
1933             vfconv.i[1]     *= 12;
1934
1935             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1936             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1937             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1938             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1939             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1940             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1941             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1942             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1943             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1944             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
1945
1946             fscal            = felec;
1947
1948             /* Update vectorial force */
1949             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1950             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1951             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1952
1953             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1954             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1955             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1956
1957             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);
1958
1959             /* Inner loop uses 432 flops */
1960         }
1961
1962         if(jidx<j_index_end)
1963         {
1964
1965             jnrA             = jjnr[jidx];
1966             j_coord_offsetA  = DIM*jnrA;
1967
1968             /* load j atom coordinates */
1969             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1970                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1971                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1972
1973             /* Calculate displacement vector */
1974             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1975             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1976             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1977             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1978             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1979             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1980             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1981             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1982             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1983             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1984             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1985             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1986             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1987             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1988             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1989             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1990             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1991             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1992             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1993             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1994             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1995             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1996             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1997             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1998             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1999             dy32             = _fjsp_sub_v2r8(iy3,jy2);
2000             dz32             = _fjsp_sub_v2r8(iz3,jz2);
2001             dx33             = _fjsp_sub_v2r8(ix3,jx3);
2002             dy33             = _fjsp_sub_v2r8(iy3,jy3);
2003             dz33             = _fjsp_sub_v2r8(iz3,jz3);
2004
2005             /* Calculate squared distance and things based on it */
2006             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2007             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2008             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2009             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
2010             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2011             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2012             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
2013             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
2014             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
2015             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
2016
2017             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
2018             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
2019             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
2020             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
2021             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
2022             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2023             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
2024             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
2025             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
2026             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
2027
2028             fjx0             = _fjsp_setzero_v2r8();
2029             fjy0             = _fjsp_setzero_v2r8();
2030             fjz0             = _fjsp_setzero_v2r8();
2031             fjx1             = _fjsp_setzero_v2r8();
2032             fjy1             = _fjsp_setzero_v2r8();
2033             fjz1             = _fjsp_setzero_v2r8();
2034             fjx2             = _fjsp_setzero_v2r8();
2035             fjy2             = _fjsp_setzero_v2r8();
2036             fjz2             = _fjsp_setzero_v2r8();
2037             fjx3             = _fjsp_setzero_v2r8();
2038             fjy3             = _fjsp_setzero_v2r8();
2039             fjz3             = _fjsp_setzero_v2r8();
2040
2041             /**************************
2042              * CALCULATE INTERACTIONS *
2043              **************************/
2044
2045             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2046
2047             /* Calculate table index by multiplying r with table scale and truncate to integer */
2048             rt               = _fjsp_mul_v2r8(r00,vftabscale);
2049             itab_tmp         = _fjsp_dtox_v2r8(rt);
2050             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2051             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2052             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2053
2054             vfconv.i[0]     *= 12;
2055             vfconv.i[1]     *= 12;
2056
2057             /* CUBIC SPLINE TABLE DISPERSION */
2058             vfconv.i[0]       += 4;
2059             vfconv.i[1]       += 4;
2060             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2061             F                = _fjsp_setzero_v2r8();
2062             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2063             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
2064             H                = _fjsp_setzero_v2r8();
2065             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2066             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
2067             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
2068             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
2069
2070             /* CUBIC SPLINE TABLE REPULSION */
2071             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
2072             F                = _fjsp_setzero_v2r8();
2073             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2074             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
2075             H                = _fjsp_setzero_v2r8();
2076             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2077             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
2078             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
2079             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
2080             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
2081
2082             fscal            = fvdw;
2083
2084             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2085
2086             /* Update vectorial force */
2087             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2088             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2089             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2090
2091             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2092             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2093             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2094
2095             /**************************
2096              * CALCULATE INTERACTIONS *
2097              **************************/
2098
2099             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2100
2101             /* Calculate table index by multiplying r with table scale and truncate to integer */
2102             rt               = _fjsp_mul_v2r8(r11,vftabscale);
2103             itab_tmp         = _fjsp_dtox_v2r8(rt);
2104             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2105             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2106             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2107
2108             vfconv.i[0]     *= 12;
2109             vfconv.i[1]     *= 12;
2110
2111             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2112             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2113             F                = _fjsp_setzero_v2r8();
2114             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2115             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2116             H                = _fjsp_setzero_v2r8();
2117             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2118             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2119             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2120             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
2121
2122             fscal            = felec;
2123
2124             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2125
2126             /* Update vectorial force */
2127             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2128             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2129             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2130
2131             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2132             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2133             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2134
2135             /**************************
2136              * CALCULATE INTERACTIONS *
2137              **************************/
2138
2139             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2140
2141             /* Calculate table index by multiplying r with table scale and truncate to integer */
2142             rt               = _fjsp_mul_v2r8(r12,vftabscale);
2143             itab_tmp         = _fjsp_dtox_v2r8(rt);
2144             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2145             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2146             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2147
2148             vfconv.i[0]     *= 12;
2149             vfconv.i[1]     *= 12;
2150
2151             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2152             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2153             F                = _fjsp_setzero_v2r8();
2154             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2155             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2156             H                = _fjsp_setzero_v2r8();
2157             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2158             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2159             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2160             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
2161
2162             fscal            = felec;
2163
2164             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2165
2166             /* Update vectorial force */
2167             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2168             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2169             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2170
2171             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2172             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2173             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2174
2175             /**************************
2176              * CALCULATE INTERACTIONS *
2177              **************************/
2178
2179             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2180
2181             /* Calculate table index by multiplying r with table scale and truncate to integer */
2182             rt               = _fjsp_mul_v2r8(r13,vftabscale);
2183             itab_tmp         = _fjsp_dtox_v2r8(rt);
2184             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2185             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2186             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2187
2188             vfconv.i[0]     *= 12;
2189             vfconv.i[1]     *= 12;
2190
2191             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2192             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2193             F                = _fjsp_setzero_v2r8();
2194             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2195             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2196             H                = _fjsp_setzero_v2r8();
2197             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2198             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2199             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2200             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,FF),_fjsp_mul_v2r8(vftabscale,rinv13)));
2201
2202             fscal            = felec;
2203
2204             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2205
2206             /* Update vectorial force */
2207             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2208             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2209             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2210
2211             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2212             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2213             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2214
2215             /**************************
2216              * CALCULATE INTERACTIONS *
2217              **************************/
2218
2219             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2220
2221             /* Calculate table index by multiplying r with table scale and truncate to integer */
2222             rt               = _fjsp_mul_v2r8(r21,vftabscale);
2223             itab_tmp         = _fjsp_dtox_v2r8(rt);
2224             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2225             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2226             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2227
2228             vfconv.i[0]     *= 12;
2229             vfconv.i[1]     *= 12;
2230
2231             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2232             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2233             F                = _fjsp_setzero_v2r8();
2234             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2235             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2236             H                = _fjsp_setzero_v2r8();
2237             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2238             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2239             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2240             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
2241
2242             fscal            = felec;
2243
2244             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2245
2246             /* Update vectorial force */
2247             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2248             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2249             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2250
2251             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2252             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2253             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2254
2255             /**************************
2256              * CALCULATE INTERACTIONS *
2257              **************************/
2258
2259             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2260
2261             /* Calculate table index by multiplying r with table scale and truncate to integer */
2262             rt               = _fjsp_mul_v2r8(r22,vftabscale);
2263             itab_tmp         = _fjsp_dtox_v2r8(rt);
2264             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2265             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2266             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2267
2268             vfconv.i[0]     *= 12;
2269             vfconv.i[1]     *= 12;
2270
2271             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2272             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2273             F                = _fjsp_setzero_v2r8();
2274             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2275             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2276             H                = _fjsp_setzero_v2r8();
2277             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2278             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2279             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2280             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
2281
2282             fscal            = felec;
2283
2284             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2285
2286             /* Update vectorial force */
2287             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2288             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2289             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2290
2291             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2292             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2293             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2294
2295             /**************************
2296              * CALCULATE INTERACTIONS *
2297              **************************/
2298
2299             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2300
2301             /* Calculate table index by multiplying r with table scale and truncate to integer */
2302             rt               = _fjsp_mul_v2r8(r23,vftabscale);
2303             itab_tmp         = _fjsp_dtox_v2r8(rt);
2304             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2305             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2306             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2307
2308             vfconv.i[0]     *= 12;
2309             vfconv.i[1]     *= 12;
2310
2311             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2312             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2313             F                = _fjsp_setzero_v2r8();
2314             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2315             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2316             H                = _fjsp_setzero_v2r8();
2317             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2318             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2319             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2320             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,FF),_fjsp_mul_v2r8(vftabscale,rinv23)));
2321
2322             fscal            = felec;
2323
2324             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2325
2326             /* Update vectorial force */
2327             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2328             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2329             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2330
2331             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2332             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2333             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2334
2335             /**************************
2336              * CALCULATE INTERACTIONS *
2337              **************************/
2338
2339             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2340
2341             /* Calculate table index by multiplying r with table scale and truncate to integer */
2342             rt               = _fjsp_mul_v2r8(r31,vftabscale);
2343             itab_tmp         = _fjsp_dtox_v2r8(rt);
2344             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2345             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2346             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2347
2348             vfconv.i[0]     *= 12;
2349             vfconv.i[1]     *= 12;
2350
2351             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2352             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2353             F                = _fjsp_setzero_v2r8();
2354             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2355             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2356             H                = _fjsp_setzero_v2r8();
2357             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2358             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2359             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2360             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,FF),_fjsp_mul_v2r8(vftabscale,rinv31)));
2361
2362             fscal            = felec;
2363
2364             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2365
2366             /* Update vectorial force */
2367             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2368             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2369             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2370
2371             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2372             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2373             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2374
2375             /**************************
2376              * CALCULATE INTERACTIONS *
2377              **************************/
2378
2379             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2380
2381             /* Calculate table index by multiplying r with table scale and truncate to integer */
2382             rt               = _fjsp_mul_v2r8(r32,vftabscale);
2383             itab_tmp         = _fjsp_dtox_v2r8(rt);
2384             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2385             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2386             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2387
2388             vfconv.i[0]     *= 12;
2389             vfconv.i[1]     *= 12;
2390
2391             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2392             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2393             F                = _fjsp_setzero_v2r8();
2394             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2395             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2396             H                = _fjsp_setzero_v2r8();
2397             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2398             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2399             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2400             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,FF),_fjsp_mul_v2r8(vftabscale,rinv32)));
2401
2402             fscal            = felec;
2403
2404             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2405
2406             /* Update vectorial force */
2407             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2408             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2409             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2410
2411             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2412             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2413             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2414
2415             /**************************
2416              * CALCULATE INTERACTIONS *
2417              **************************/
2418
2419             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2420
2421             /* Calculate table index by multiplying r with table scale and truncate to integer */
2422             rt               = _fjsp_mul_v2r8(r33,vftabscale);
2423             itab_tmp         = _fjsp_dtox_v2r8(rt);
2424             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2425             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2426             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2427
2428             vfconv.i[0]     *= 12;
2429             vfconv.i[1]     *= 12;
2430
2431             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2432             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2433             F                = _fjsp_setzero_v2r8();
2434             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2435             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2436             H                = _fjsp_setzero_v2r8();
2437             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2438             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2439             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2440             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,FF),_fjsp_mul_v2r8(vftabscale,rinv33)));
2441
2442             fscal            = felec;
2443
2444             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2445
2446             /* Update vectorial force */
2447             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2448             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2449             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2450
2451             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2452             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2453             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2454
2455             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2456
2457             /* Inner loop uses 432 flops */
2458         }
2459
2460         /* End of innermost loop */
2461
2462         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2463                                               f+i_coord_offset,fshift+i_shift_offset);
2464
2465         /* Increment number of inner iterations */
2466         inneriter                  += j_index_end - j_index_start;
2467
2468         /* Outer loop uses 24 flops */
2469     }
2470
2471     /* Increment number of outer iterations */
2472     outeriter        += nri;
2473
2474     /* Update outer/inner flops */
2475
2476     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*432);
2477 }