src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B;
  92     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B;
  94     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B;
  96     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 114     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 115     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 116     real             *ewtab;
 117     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 118     real             rswitch_scalar,d_scalar;
 119     _fjsp_v2r8       itab_tmp;
 120     _fjsp_v2r8       dummy_mask,cutoff_mask;
 121     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 122     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 123     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 124
 125     x                = xx[0];
 126     f                = ff[0];
 127
 128     nri              = nlist->nri;
 129     iinr             = nlist->iinr;
 130     jindex           = nlist->jindex;
 131     jjnr             = nlist->jjnr;
 132     shiftidx         = nlist->shift;
 133     gid              = nlist->gid;
 134     shiftvec         = fr->shift_vec[0];
 135     fshift           = fr->fshift[0];
 136     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 137     charge           = mdatoms->chargeA;
 138     nvdwtype         = fr->ntype;
 139     vdwparam         = fr->nbfp;
 140     vdwtype          = mdatoms->typeA;
 141
 142     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 143     ewtab            = fr->ic->tabq_coul_FDV0;
 144     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 145     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 146
 147     /* Setup water-specific parameters */
 148     inr              = nlist->iinr[0];
 149     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 150     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 151     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 152     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 155     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 156     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 157     vdwjidx0A        = 2*vdwtype[inr+0];
 158     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 159     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 160     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 161     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 162     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 163     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 164     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 165     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 166     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 167     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 168     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 169
 170     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 171     rcutoff_scalar   = fr->rcoulomb;
 172     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 173     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 174
 175     rswitch_scalar   = fr->rcoulomb_switch;
 176     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 177     /* Setup switch parameters */
 178     d_scalar         = rcutoff_scalar-rswitch_scalar;
 179     d                = gmx_fjsp_set1_v2r8(d_scalar);
 180     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 181     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 182     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 183     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 184     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 185     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 186
 187     /* Avoid stupid compiler warnings */
 188     jnrA = jnrB = 0;
 189     j_coord_offsetA = 0;
 190     j_coord_offsetB = 0;
 191
 192     outeriter        = 0;
 193     inneriter        = 0;
 194
 195     /* Start outer loop over neighborlists */
 196     for(iidx=0; iidx<nri; iidx++)
 197     {
 198         /* Load shift vector for this list */
 199         i_shift_offset   = DIM*shiftidx[iidx];
 200
 201         /* Load limits for loop over neighbors */
 202         j_index_start    = jindex[iidx];
 203         j_index_end      = jindex[iidx+1];
 204
 205         /* Get outer coordinate index */
 206         inr              = iinr[iidx];
 207         i_coord_offset   = DIM*inr;
 208
 209         /* Load i particle coords and add shift vector */
 210         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 211                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 212
 213         fix0             = _fjsp_setzero_v2r8();
 214         fiy0             = _fjsp_setzero_v2r8();
 215         fiz0             = _fjsp_setzero_v2r8();
 216         fix1             = _fjsp_setzero_v2r8();
 217         fiy1             = _fjsp_setzero_v2r8();
 218         fiz1             = _fjsp_setzero_v2r8();
 219         fix2             = _fjsp_setzero_v2r8();
 220         fiy2             = _fjsp_setzero_v2r8();
 221         fiz2             = _fjsp_setzero_v2r8();
 222         fix3             = _fjsp_setzero_v2r8();
 223         fiy3             = _fjsp_setzero_v2r8();
 224         fiz3             = _fjsp_setzero_v2r8();
 225
 226         /* Reset potential sums */
 227         velecsum         = _fjsp_setzero_v2r8();
 228         vvdwsum          = _fjsp_setzero_v2r8();
 229
 230         /* Start inner kernel loop */
 231         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 232         {
 233
 234             /* Get j neighbor index, and coordinate index */
 235             jnrA             = jjnr[jidx];
 236             jnrB             = jjnr[jidx+1];
 237             j_coord_offsetA  = DIM*jnrA;
 238             j_coord_offsetB  = DIM*jnrB;
 239
 240             /* load j atom coordinates */
 241             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 242                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 243                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 244
 245             /* Calculate displacement vector */
 246             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 247             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 248             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 249             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 250             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 251             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 252             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 253             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 254             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 255             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 256             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 257             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 258             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 259             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 260             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 261             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 262             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 263             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 264             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 265             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 266             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 267             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 268             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 269             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 270             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 271             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 272             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 273             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 274             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 275             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 276
 277             /* Calculate squared distance and things based on it */
 278             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 279             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 280             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 281             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 282             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 283             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 284             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 285             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 286             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 287             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 288
 289             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 290             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 291             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 292             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 293             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 294             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 295             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 296             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 297             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 298             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 299
 300             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 301             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 302             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 303             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 304             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 305             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 306             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 307             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 308             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 309             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 310
 311             fjx0             = _fjsp_setzero_v2r8();
 312             fjy0             = _fjsp_setzero_v2r8();
 313             fjz0             = _fjsp_setzero_v2r8();
 314             fjx1             = _fjsp_setzero_v2r8();
 315             fjy1             = _fjsp_setzero_v2r8();
 316             fjz1             = _fjsp_setzero_v2r8();
 317             fjx2             = _fjsp_setzero_v2r8();
 318             fjy2             = _fjsp_setzero_v2r8();
 319             fjz2             = _fjsp_setzero_v2r8();
 320             fjx3             = _fjsp_setzero_v2r8();
 321             fjy3             = _fjsp_setzero_v2r8();
 322             fjz3             = _fjsp_setzero_v2r8();
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 329             {
 330
 331             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 332
 333             /* LENNARD-JONES DISPERSION/REPULSION */
 334
 335             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 336             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 337             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 338             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 339             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 340
 341             d                = _fjsp_sub_v2r8(r00,rswitch);
 342             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 343             d2               = _fjsp_mul_v2r8(d,d);
 344             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 345
 346             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 347
 348             /* Evaluate switch function */
 349             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 350             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 351             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 352             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 353
 354             /* Update potential sum for this i atom from the interaction with this j atom. */
 355             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 356             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 357
 358             fscal            = fvdw;
 359
 360             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 361
 362             /* Update vectorial force */
 363             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 364             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 365             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 366
 367             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 368             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 369             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 370
 371             }
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 378             {
 379
 380             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 381
 382             /* EWALD ELECTROSTATICS */
 383
 384             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 385             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 386             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 387             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 388             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 389
 390             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 391             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 392             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 393             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 394             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 395             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 396             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 397             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 398             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
 399             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 400
 401             d                = _fjsp_sub_v2r8(r11,rswitch);
 402             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 403             d2               = _fjsp_mul_v2r8(d,d);
 404             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 405
 406             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 407
 408             /* Evaluate switch function */
 409             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 410             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
 411             velec            = _fjsp_mul_v2r8(velec,sw);
 412             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 416             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 421
 422             /* Update vectorial force */
 423             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 424             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 425             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 426
 427             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 428             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 429             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 430
 431             }
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 438             {
 439
 440             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 441
 442             /* EWALD ELECTROSTATICS */
 443
 444             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 445             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 446             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 447             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 448             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 449
 450             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 451             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 452             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 453             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 454             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 455             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 456             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 457             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 458             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
 459             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 460
 461             d                = _fjsp_sub_v2r8(r12,rswitch);
 462             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 463             d2               = _fjsp_mul_v2r8(d,d);
 464             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 465
 466             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 467
 468             /* Evaluate switch function */
 469             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 470             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
 471             velec            = _fjsp_mul_v2r8(velec,sw);
 472             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 473
 474             /* Update potential sum for this i atom from the interaction with this j atom. */
 475             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 476             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 477
 478             fscal            = felec;
 479
 480             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 481
 482             /* Update vectorial force */
 483             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 484             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 485             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 486
 487             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 488             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 489             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 490
 491             }
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
 498             {
 499
 500             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 501
 502             /* EWALD ELECTROSTATICS */
 503
 504             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 505             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
 506             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 507             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 508             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 509
 510             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 511             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 512             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 513             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 514             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 515             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 516             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 517             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 518             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
 519             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
 520
 521             d                = _fjsp_sub_v2r8(r13,rswitch);
 522             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 523             d2               = _fjsp_mul_v2r8(d,d);
 524             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 525
 526             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 527
 528             /* Evaluate switch function */
 529             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 530             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
 531             velec            = _fjsp_mul_v2r8(velec,sw);
 532             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
 533
 534             /* Update potential sum for this i atom from the interaction with this j atom. */
 535             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 536             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 541
 542             /* Update vectorial force */
 543             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 544             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 545             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 546
 547             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 548             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 549             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 550
 551             }
 552
 553             /**************************
 554              * CALCULATE INTERACTIONS *
 555              **************************/
 556
 557             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 558             {
 559
 560             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 561
 562             /* EWALD ELECTROSTATICS */
 563
 564             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 565             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 566             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 567             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 568             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 569
 570             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 571             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 572             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 573             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 574             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 575             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 576             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 577             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 578             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
 579             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 580
 581             d                = _fjsp_sub_v2r8(r21,rswitch);
 582             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 583             d2               = _fjsp_mul_v2r8(d,d);
 584             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 585
 586             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 587
 588             /* Evaluate switch function */
 589             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 590             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
 591             velec            = _fjsp_mul_v2r8(velec,sw);
 592             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 596             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 601
 602             /* Update vectorial force */
 603             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 604             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 605             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 606
 607             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 608             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 609             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 610
 611             }
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 618             {
 619
 620             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 621
 622             /* EWALD ELECTROSTATICS */
 623
 624             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 625             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 626             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 627             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 628             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 629
 630             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 631             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 632             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 633             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 634             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 635             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 636             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 637             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 638             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
 639             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 640
 641             d                = _fjsp_sub_v2r8(r22,rswitch);
 642             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 643             d2               = _fjsp_mul_v2r8(d,d);
 644             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 645
 646             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 647
 648             /* Evaluate switch function */
 649             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 650             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
 651             velec            = _fjsp_mul_v2r8(velec,sw);
 652             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 653
 654             /* Update potential sum for this i atom from the interaction with this j atom. */
 655             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 656             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 657
 658             fscal            = felec;
 659
 660             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 661
 662             /* Update vectorial force */
 663             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 664             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 665             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 666
 667             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 668             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 669             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 670
 671             }
 672
 673             /**************************
 674              * CALCULATE INTERACTIONS *
 675              **************************/
 676
 677             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
 678             {
 679
 680             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 681
 682             /* EWALD ELECTROSTATICS */
 683
 684             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 685             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
 686             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 687             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 688             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 689
 690             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 691             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 692             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 693             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 694             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 695             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 696             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 697             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 698             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
 699             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
 700
 701             d                = _fjsp_sub_v2r8(r23,rswitch);
 702             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 703             d2               = _fjsp_mul_v2r8(d,d);
 704             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 705
 706             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 707
 708             /* Evaluate switch function */
 709             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 710             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
 711             velec            = _fjsp_mul_v2r8(velec,sw);
 712             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
 713
 714             /* Update potential sum for this i atom from the interaction with this j atom. */
 715             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 716             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 717
 718             fscal            = felec;
 719
 720             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 721
 722             /* Update vectorial force */
 723             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 724             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 725             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 726
 727             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 728             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 729             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 730
 731             }
 732
 733             /**************************
 734              * CALCULATE INTERACTIONS *
 735              **************************/
 736
 737             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
 738             {
 739
 740             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 741
 742             /* EWALD ELECTROSTATICS */
 743
 744             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 745             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
 746             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 747             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 748             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 749
 750             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 751             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 752             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 753             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 754             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 755             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 756             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 757             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 758             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
 759             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
 760
 761             d                = _fjsp_sub_v2r8(r31,rswitch);
 762             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 763             d2               = _fjsp_mul_v2r8(d,d);
 764             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 765
 766             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 767
 768             /* Evaluate switch function */
 769             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 770             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
 771             velec            = _fjsp_mul_v2r8(velec,sw);
 772             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
 773
 774             /* Update potential sum for this i atom from the interaction with this j atom. */
 775             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 776             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 781
 782             /* Update vectorial force */
 783             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 784             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 785             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 786
 787             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 788             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 789             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 790
 791             }
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
 798             {
 799
 800             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 801
 802             /* EWALD ELECTROSTATICS */
 803
 804             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 805             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
 806             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 807             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 808             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 809
 810             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 811             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 812             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 813             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 814             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 815             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 816             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 817             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 818             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
 819             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
 820
 821             d                = _fjsp_sub_v2r8(r32,rswitch);
 822             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 823             d2               = _fjsp_mul_v2r8(d,d);
 824             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 825
 826             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 827
 828             /* Evaluate switch function */
 829             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 830             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
 831             velec            = _fjsp_mul_v2r8(velec,sw);
 832             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
 833
 834             /* Update potential sum for this i atom from the interaction with this j atom. */
 835             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 836             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 837
 838             fscal            = felec;
 839
 840             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 841
 842             /* Update vectorial force */
 843             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 844             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 845             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 846
 847             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 848             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 849             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 850
 851             }
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
 858             {
 859
 860             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 861
 862             /* EWALD ELECTROSTATICS */
 863
 864             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 865             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
 866             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 867             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 868             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 869
 870             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 871             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 872             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 873             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 874             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 875             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 876             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 877             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 878             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
 879             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
 880
 881             d                = _fjsp_sub_v2r8(r33,rswitch);
 882             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 883             d2               = _fjsp_mul_v2r8(d,d);
 884             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 885
 886             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 887
 888             /* Evaluate switch function */
 889             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 890             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
 891             velec            = _fjsp_mul_v2r8(velec,sw);
 892             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
 893
 894             /* Update potential sum for this i atom from the interaction with this j atom. */
 895             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 896             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 897
 898             fscal            = felec;
 899
 900             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 901
 902             /* Update vectorial force */
 903             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 904             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 905             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 906
 907             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 908             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 909             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 910
 911             }
 912
 913             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);
 914
 915             /* Inner loop uses 677 flops */
 916         }
 917
 918         if(jidx<j_index_end)
 919         {
 920
 921             jnrA             = jjnr[jidx];
 922             j_coord_offsetA  = DIM*jnrA;
 923
 924             /* load j atom coordinates */
 925             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 926                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 927                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 928
 929             /* Calculate displacement vector */
 930             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 931             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 932             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 933             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 934             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 935             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 936             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 937             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 938             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 939             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 940             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 941             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 942             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 943             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 944             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 945             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 946             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 947             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 948             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 949             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 950             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 951             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 952             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 953             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 954             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 955             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 956             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 957             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 958             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 959             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 960
 961             /* Calculate squared distance and things based on it */
 962             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 963             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 964             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 965             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 966             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 967             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 968             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 969             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 970             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 971             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 972
 973             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 974             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 975             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 976             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 977             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 978             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 979             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 980             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 981             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 982             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 983
 984             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 985             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 986             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 987             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 988             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 989             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 990             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 991             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 992             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 993             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 994
 995             fjx0             = _fjsp_setzero_v2r8();
 996             fjy0             = _fjsp_setzero_v2r8();
 997             fjz0             = _fjsp_setzero_v2r8();
 998             fjx1             = _fjsp_setzero_v2r8();
 999             fjy1             = _fjsp_setzero_v2r8();
1000             fjz1             = _fjsp_setzero_v2r8();
1001             fjx2             = _fjsp_setzero_v2r8();
1002             fjy2             = _fjsp_setzero_v2r8();
1003             fjz2             = _fjsp_setzero_v2r8();
1004             fjx3             = _fjsp_setzero_v2r8();
1005             fjy3             = _fjsp_setzero_v2r8();
1006             fjz3             = _fjsp_setzero_v2r8();
1007
1008             /**************************
1009              * CALCULATE INTERACTIONS *
1010              **************************/
1011
1012             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1013             {
1014
1015             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1016
1017             /* LENNARD-JONES DISPERSION/REPULSION */
1018
1019             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1020             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1021             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1022             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1023             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1024
1025             d                = _fjsp_sub_v2r8(r00,rswitch);
1026             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1027             d2               = _fjsp_mul_v2r8(d,d);
1028             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1029
1030             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1031
1032             /* Evaluate switch function */
1033             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1034             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1035             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
1036             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1037
1038             /* Update potential sum for this i atom from the interaction with this j atom. */
1039             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
1040             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
1041             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
1042
1043             fscal            = fvdw;
1044
1045             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1046
1047             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1048
1049             /* Update vectorial force */
1050             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1051             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1052             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1053
1054             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1055             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1056             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1057
1058             }
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1065             {
1066
1067             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1068
1069             /* EWALD ELECTROSTATICS */
1070
1071             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1072             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1073             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1074             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1075             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1076
1077             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1078             ewtabD           = _fjsp_setzero_v2r8();
1079             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1080             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1081             ewtabFn          = _fjsp_setzero_v2r8();
1082             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1083             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1084             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1085             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
1086             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1087
1088             d                = _fjsp_sub_v2r8(r11,rswitch);
1089             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1090             d2               = _fjsp_mul_v2r8(d,d);
1091             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1092
1093             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1094
1095             /* Evaluate switch function */
1096             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1097             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
1098             velec            = _fjsp_mul_v2r8(velec,sw);
1099             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1100
1101             /* Update potential sum for this i atom from the interaction with this j atom. */
1102             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1103             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1104             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1105
1106             fscal            = felec;
1107
1108             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1109
1110             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1111
1112             /* Update vectorial force */
1113             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1114             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1115             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1116
1117             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1118             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1119             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1120
1121             }
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1128             {
1129
1130             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1131
1132             /* EWALD ELECTROSTATICS */
1133
1134             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1135             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1136             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1137             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1138             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1139
1140             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1141             ewtabD           = _fjsp_setzero_v2r8();
1142             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1143             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1144             ewtabFn          = _fjsp_setzero_v2r8();
1145             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1146             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1147             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1148             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
1149             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1150
1151             d                = _fjsp_sub_v2r8(r12,rswitch);
1152             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1153             d2               = _fjsp_mul_v2r8(d,d);
1154             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1155
1156             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1157
1158             /* Evaluate switch function */
1159             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1160             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
1161             velec            = _fjsp_mul_v2r8(velec,sw);
1162             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1163
1164             /* Update potential sum for this i atom from the interaction with this j atom. */
1165             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1166             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1167             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1168
1169             fscal            = felec;
1170
1171             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1172
1173             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1174
1175             /* Update vectorial force */
1176             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1177             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1178             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1179
1180             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1181             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1182             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1183
1184             }
1185
1186             /**************************
1187              * CALCULATE INTERACTIONS *
1188              **************************/
1189
1190             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1191             {
1192
1193             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1194
1195             /* EWALD ELECTROSTATICS */
1196
1197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
1199             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1200             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1201             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1202
1203             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1204             ewtabD           = _fjsp_setzero_v2r8();
1205             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1206             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1207             ewtabFn          = _fjsp_setzero_v2r8();
1208             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1209             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1210             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1211             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
1212             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1213
1214             d                = _fjsp_sub_v2r8(r13,rswitch);
1215             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1216             d2               = _fjsp_mul_v2r8(d,d);
1217             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1218
1219             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1220
1221             /* Evaluate switch function */
1222             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1223             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
1224             velec            = _fjsp_mul_v2r8(velec,sw);
1225             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1226
1227             /* Update potential sum for this i atom from the interaction with this j atom. */
1228             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1229             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1230             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1231
1232             fscal            = felec;
1233
1234             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1235
1236             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1237
1238             /* Update vectorial force */
1239             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1240             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1241             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1242
1243             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1244             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1245             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1246
1247             }
1248
1249             /**************************
1250              * CALCULATE INTERACTIONS *
1251              **************************/
1252
1253             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1254             {
1255
1256             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1257
1258             /* EWALD ELECTROSTATICS */
1259
1260             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1261             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1262             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1263             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1264             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1265
1266             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1267             ewtabD           = _fjsp_setzero_v2r8();
1268             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1269             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1270             ewtabFn          = _fjsp_setzero_v2r8();
1271             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1272             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1273             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1274             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
1275             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1276
1277             d                = _fjsp_sub_v2r8(r21,rswitch);
1278             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1279             d2               = _fjsp_mul_v2r8(d,d);
1280             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1281
1282             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1283
1284             /* Evaluate switch function */
1285             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1286             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
1287             velec            = _fjsp_mul_v2r8(velec,sw);
1288             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1289
1290             /* Update potential sum for this i atom from the interaction with this j atom. */
1291             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1292             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1293             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1294
1295             fscal            = felec;
1296
1297             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1298
1299             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1300
1301             /* Update vectorial force */
1302             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1303             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1304             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1305
1306             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1307             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1308             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1309
1310             }
1311
1312             /**************************
1313              * CALCULATE INTERACTIONS *
1314              **************************/
1315
1316             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1317             {
1318
1319             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1320
1321             /* EWALD ELECTROSTATICS */
1322
1323             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1324             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1325             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1326             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1327             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1328
1329             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1330             ewtabD           = _fjsp_setzero_v2r8();
1331             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1332             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1333             ewtabFn          = _fjsp_setzero_v2r8();
1334             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1335             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1336             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1337             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
1338             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1339
1340             d                = _fjsp_sub_v2r8(r22,rswitch);
1341             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1342             d2               = _fjsp_mul_v2r8(d,d);
1343             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1344
1345             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1346
1347             /* Evaluate switch function */
1348             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1349             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
1350             velec            = _fjsp_mul_v2r8(velec,sw);
1351             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1352
1353             /* Update potential sum for this i atom from the interaction with this j atom. */
1354             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1355             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1356             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1357
1358             fscal            = felec;
1359
1360             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1361
1362             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1363
1364             /* Update vectorial force */
1365             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1366             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1367             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1368
1369             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1370             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1371             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1372
1373             }
1374
1375             /**************************
1376              * CALCULATE INTERACTIONS *
1377              **************************/
1378
1379             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1380             {
1381
1382             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1383
1384             /* EWALD ELECTROSTATICS */
1385
1386             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1387             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
1388             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1389             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1390             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1391
1392             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1393             ewtabD           = _fjsp_setzero_v2r8();
1394             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1395             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1396             ewtabFn          = _fjsp_setzero_v2r8();
1397             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1398             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1399             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1400             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
1401             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1402
1403             d                = _fjsp_sub_v2r8(r23,rswitch);
1404             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1405             d2               = _fjsp_mul_v2r8(d,d);
1406             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1407
1408             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1409
1410             /* Evaluate switch function */
1411             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1412             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
1413             velec            = _fjsp_mul_v2r8(velec,sw);
1414             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1415
1416             /* Update potential sum for this i atom from the interaction with this j atom. */
1417             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1418             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1419             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1420
1421             fscal            = felec;
1422
1423             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1424
1425             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1426
1427             /* Update vectorial force */
1428             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1429             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1430             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1431
1432             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1433             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1434             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1435
1436             }
1437
1438             /**************************
1439              * CALCULATE INTERACTIONS *
1440              **************************/
1441
1442             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1443             {
1444
1445             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1446
1447             /* EWALD ELECTROSTATICS */
1448
1449             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1450             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
1451             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1452             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1453             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1454
1455             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1456             ewtabD           = _fjsp_setzero_v2r8();
1457             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1458             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1459             ewtabFn          = _fjsp_setzero_v2r8();
1460             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1461             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1462             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1463             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
1464             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1465
1466             d                = _fjsp_sub_v2r8(r31,rswitch);
1467             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1468             d2               = _fjsp_mul_v2r8(d,d);
1469             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1470
1471             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1472
1473             /* Evaluate switch function */
1474             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1475             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
1476             velec            = _fjsp_mul_v2r8(velec,sw);
1477             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1478
1479             /* Update potential sum for this i atom from the interaction with this j atom. */
1480             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1481             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1482             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1483
1484             fscal            = felec;
1485
1486             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1487
1488             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1489
1490             /* Update vectorial force */
1491             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1492             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1493             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1494
1495             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1496             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1497             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1498
1499             }
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1506             {
1507
1508             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1509
1510             /* EWALD ELECTROSTATICS */
1511
1512             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1513             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
1514             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1515             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1516             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1517
1518             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1519             ewtabD           = _fjsp_setzero_v2r8();
1520             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1521             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1522             ewtabFn          = _fjsp_setzero_v2r8();
1523             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1524             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1525             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1526             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
1527             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1528
1529             d                = _fjsp_sub_v2r8(r32,rswitch);
1530             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1531             d2               = _fjsp_mul_v2r8(d,d);
1532             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1533
1534             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1535
1536             /* Evaluate switch function */
1537             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1538             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
1539             velec            = _fjsp_mul_v2r8(velec,sw);
1540             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1541
1542             /* Update potential sum for this i atom from the interaction with this j atom. */
1543             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1544             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1545             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1546
1547             fscal            = felec;
1548
1549             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1550
1551             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1552
1553             /* Update vectorial force */
1554             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1555             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1556             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1557
1558             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1559             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1560             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1561
1562             }
1563
1564             /**************************
1565              * CALCULATE INTERACTIONS *
1566              **************************/
1567
1568             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1569             {
1570
1571             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1572
1573             /* EWALD ELECTROSTATICS */
1574
1575             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1576             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
1577             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1578             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1579             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1580
1581             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1582             ewtabD           = _fjsp_setzero_v2r8();
1583             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1584             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1585             ewtabFn          = _fjsp_setzero_v2r8();
1586             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1587             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1588             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1589             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
1590             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
1591
1592             d                = _fjsp_sub_v2r8(r33,rswitch);
1593             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1594             d2               = _fjsp_mul_v2r8(d,d);
1595             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1596
1597             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1598
1599             /* Evaluate switch function */
1600             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1601             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
1602             velec            = _fjsp_mul_v2r8(velec,sw);
1603             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1604
1605             /* Update potential sum for this i atom from the interaction with this j atom. */
1606             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1607             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1608             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1609
1610             fscal            = felec;
1611
1612             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1613
1614             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1615
1616             /* Update vectorial force */
1617             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1618             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1619             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1620
1621             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1622             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1623             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1624
1625             }
1626
1627             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1628
1629             /* Inner loop uses 677 flops */
1630         }
1631
1632         /* End of innermost loop */
1633
1634         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1635                                               f+i_coord_offset,fshift+i_shift_offset);
1636
1637         ggid                        = gid[iidx];
1638         /* Update potential energies */
1639         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1640         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1641
1642         /* Increment number of inner iterations */
1643         inneriter                  += j_index_end - j_index_start;
1644
1645         /* Outer loop uses 26 flops */
1646     }
1647
1648     /* Increment number of outer iterations */
1649     outeriter        += nri;
1650
1651     /* Update outer/inner flops */
1652
1653     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*677);
1654 }
1655 /*
1656  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
1657  * Electrostatics interaction: Ewald
1658  * VdW interaction:            LennardJones
1659  * Geometry:                   Water4-Water4
1660  * Calculate force/pot:        Force
1661  */
1662 void
1663 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_sparc64_hpc_ace_double
1664                     (t_nblist                    * gmx_restrict       nlist,
1665                      rvec                        * gmx_restrict          xx,
1666                      rvec                        * gmx_restrict          ff,
1667                      t_forcerec                  * gmx_restrict          fr,
1668                      t_mdatoms                   * gmx_restrict     mdatoms,
1669                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1670                      t_nrnb                      * gmx_restrict        nrnb)
1671 {
1672     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1673      * just 0 for non-waters.
1674      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1675      * jnr indices corresponding to data put in the four positions in the SIMD register.
1676      */
1677     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1678     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1679     int              jnrA,jnrB;
1680     int              j_coord_offsetA,j_coord_offsetB;
1681     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1682     real             rcutoff_scalar;
1683     real             *shiftvec,*fshift,*x,*f;
1684     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1685     int              vdwioffset0;
1686     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1687     int              vdwioffset1;
1688     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1689     int              vdwioffset2;
1690     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1691     int              vdwioffset3;
1692     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1693     int              vdwjidx0A,vdwjidx0B;
1694     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1695     int              vdwjidx1A,vdwjidx1B;
1696     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1697     int              vdwjidx2A,vdwjidx2B;
1698     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1699     int              vdwjidx3A,vdwjidx3B;
1700     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1701     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1702     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1703     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1704     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1705     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1706     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1707     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1708     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1709     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1710     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1711     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1712     real             *charge;
1713     int              nvdwtype;
1714     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1715     int              *vdwtype;
1716     real             *vdwparam;
1717     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1718     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1719     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1720     real             *ewtab;
1721     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1722     real             rswitch_scalar,d_scalar;
1723     _fjsp_v2r8       itab_tmp;
1724     _fjsp_v2r8       dummy_mask,cutoff_mask;
1725     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1726     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1727     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1728
1729     x                = xx[0];
1730     f                = ff[0];
1731
1732     nri              = nlist->nri;
1733     iinr             = nlist->iinr;
1734     jindex           = nlist->jindex;
1735     jjnr             = nlist->jjnr;
1736     shiftidx         = nlist->shift;
1737     gid              = nlist->gid;
1738     shiftvec         = fr->shift_vec[0];
1739     fshift           = fr->fshift[0];
1740     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1741     charge           = mdatoms->chargeA;
1742     nvdwtype         = fr->ntype;
1743     vdwparam         = fr->nbfp;
1744     vdwtype          = mdatoms->typeA;
1745
1746     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1747     ewtab            = fr->ic->tabq_coul_FDV0;
1748     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1749     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1750
1751     /* Setup water-specific parameters */
1752     inr              = nlist->iinr[0];
1753     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1754     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1755     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1756     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1757
1758     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1759     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1760     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1761     vdwjidx0A        = 2*vdwtype[inr+0];
1762     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1763     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1764     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1765     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1766     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1767     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1768     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1769     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1770     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1771     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1772     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1773
1774     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1775     rcutoff_scalar   = fr->rcoulomb;
1776     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1777     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1778
1779     rswitch_scalar   = fr->rcoulomb_switch;
1780     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
1781     /* Setup switch parameters */
1782     d_scalar         = rcutoff_scalar-rswitch_scalar;
1783     d                = gmx_fjsp_set1_v2r8(d_scalar);
1784     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
1785     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1786     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1787     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
1788     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1789     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1790
1791     /* Avoid stupid compiler warnings */
1792     jnrA = jnrB = 0;
1793     j_coord_offsetA = 0;
1794     j_coord_offsetB = 0;
1795
1796     outeriter        = 0;
1797     inneriter        = 0;
1798
1799     /* Start outer loop over neighborlists */
1800     for(iidx=0; iidx<nri; iidx++)
1801     {
1802         /* Load shift vector for this list */
1803         i_shift_offset   = DIM*shiftidx[iidx];
1804
1805         /* Load limits for loop over neighbors */
1806         j_index_start    = jindex[iidx];
1807         j_index_end      = jindex[iidx+1];
1808
1809         /* Get outer coordinate index */
1810         inr              = iinr[iidx];
1811         i_coord_offset   = DIM*inr;
1812
1813         /* Load i particle coords and add shift vector */
1814         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1815                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1816
1817         fix0             = _fjsp_setzero_v2r8();
1818         fiy0             = _fjsp_setzero_v2r8();
1819         fiz0             = _fjsp_setzero_v2r8();
1820         fix1             = _fjsp_setzero_v2r8();
1821         fiy1             = _fjsp_setzero_v2r8();
1822         fiz1             = _fjsp_setzero_v2r8();
1823         fix2             = _fjsp_setzero_v2r8();
1824         fiy2             = _fjsp_setzero_v2r8();
1825         fiz2             = _fjsp_setzero_v2r8();
1826         fix3             = _fjsp_setzero_v2r8();
1827         fiy3             = _fjsp_setzero_v2r8();
1828         fiz3             = _fjsp_setzero_v2r8();
1829
1830         /* Start inner kernel loop */
1831         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1832         {
1833
1834             /* Get j neighbor index, and coordinate index */
1835             jnrA             = jjnr[jidx];
1836             jnrB             = jjnr[jidx+1];
1837             j_coord_offsetA  = DIM*jnrA;
1838             j_coord_offsetB  = DIM*jnrB;
1839
1840             /* load j atom coordinates */
1841             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1842                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1843                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1844
1845             /* Calculate displacement vector */
1846             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1847             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1848             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1849             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1850             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1851             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1852             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1853             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1854             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1855             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1856             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1857             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1858             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1859             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1860             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1861             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1862             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1863             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1864             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1865             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1866             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1867             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1868             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1869             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1870             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1871             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1872             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1873             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1874             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1875             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1876
1877             /* Calculate squared distance and things based on it */
1878             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1879             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1880             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1881             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1882             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1883             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1884             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1885             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1886             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1887             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1888
1889             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1890             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1891             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1892             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1893             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1894             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1895             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1896             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1897             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1898             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1899
1900             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1901             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1902             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1903             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1904             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1905             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1906             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1907             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1908             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1909             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1910
1911             fjx0             = _fjsp_setzero_v2r8();
1912             fjy0             = _fjsp_setzero_v2r8();
1913             fjz0             = _fjsp_setzero_v2r8();
1914             fjx1             = _fjsp_setzero_v2r8();
1915             fjy1             = _fjsp_setzero_v2r8();
1916             fjz1             = _fjsp_setzero_v2r8();
1917             fjx2             = _fjsp_setzero_v2r8();
1918             fjy2             = _fjsp_setzero_v2r8();
1919             fjz2             = _fjsp_setzero_v2r8();
1920             fjx3             = _fjsp_setzero_v2r8();
1921             fjy3             = _fjsp_setzero_v2r8();
1922             fjz3             = _fjsp_setzero_v2r8();
1923
1924             /**************************
1925              * CALCULATE INTERACTIONS *
1926              **************************/
1927
1928             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1929             {
1930
1931             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1932
1933             /* LENNARD-JONES DISPERSION/REPULSION */
1934
1935             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1936             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1937             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1938             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1939             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1940
1941             d                = _fjsp_sub_v2r8(r00,rswitch);
1942             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1943             d2               = _fjsp_mul_v2r8(d,d);
1944             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1945
1946             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1947
1948             /* Evaluate switch function */
1949             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1950             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1951             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1952
1953             fscal            = fvdw;
1954
1955             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1956
1957             /* Update vectorial force */
1958             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1959             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1960             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1961
1962             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1963             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1964             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1965
1966             }
1967
1968             /**************************
1969              * CALCULATE INTERACTIONS *
1970              **************************/
1971
1972             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1973             {
1974
1975             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1976
1977             /* EWALD ELECTROSTATICS */
1978
1979             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1980             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1981             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1982             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1983             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1984
1985             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1986             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1987             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1988             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1989             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1990             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1991             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1992             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1993             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
1994             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1995
1996             d                = _fjsp_sub_v2r8(r11,rswitch);
1997             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1998             d2               = _fjsp_mul_v2r8(d,d);
1999             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2000
2001             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2002
2003             /* Evaluate switch function */
2004             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2005             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
2006             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2007
2008             fscal            = felec;
2009
2010             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2011
2012             /* Update vectorial force */
2013             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2014             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2015             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2016
2017             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2018             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2019             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2020
2021             }
2022
2023             /**************************
2024              * CALCULATE INTERACTIONS *
2025              **************************/
2026
2027             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2028             {
2029
2030             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2031
2032             /* EWALD ELECTROSTATICS */
2033
2034             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2035             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2036             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2037             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2038             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2039
2040             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2041             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2042             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2043             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2044             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2045             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2046             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2047             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2048             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
2049             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2050
2051             d                = _fjsp_sub_v2r8(r12,rswitch);
2052             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2053             d2               = _fjsp_mul_v2r8(d,d);
2054             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2055
2056             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2057
2058             /* Evaluate switch function */
2059             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2060             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
2061             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2062
2063             fscal            = felec;
2064
2065             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2066
2067             /* Update vectorial force */
2068             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2069             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2070             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2071
2072             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2073             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2074             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2075
2076             }
2077
2078             /**************************
2079              * CALCULATE INTERACTIONS *
2080              **************************/
2081
2082             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
2083             {
2084
2085             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2086
2087             /* EWALD ELECTROSTATICS */
2088
2089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2090             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
2091             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2092             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2093             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2094
2095             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2096             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2097             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2098             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2099             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2100             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2101             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2102             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2103             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
2104             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
2105
2106             d                = _fjsp_sub_v2r8(r13,rswitch);
2107             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2108             d2               = _fjsp_mul_v2r8(d,d);
2109             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2110
2111             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2112
2113             /* Evaluate switch function */
2114             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2115             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
2116             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
2117
2118             fscal            = felec;
2119
2120             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2121
2122             /* Update vectorial force */
2123             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2124             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2125             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2126
2127             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2128             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2129             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2130
2131             }
2132
2133             /**************************
2134              * CALCULATE INTERACTIONS *
2135              **************************/
2136
2137             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2138             {
2139
2140             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2141
2142             /* EWALD ELECTROSTATICS */
2143
2144             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2145             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2146             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2147             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2148             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2149
2150             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2151             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2152             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2153             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2154             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2155             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2156             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2157             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2158             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
2159             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2160
2161             d                = _fjsp_sub_v2r8(r21,rswitch);
2162             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2163             d2               = _fjsp_mul_v2r8(d,d);
2164             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2165
2166             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2167
2168             /* Evaluate switch function */
2169             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2170             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
2171             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2172
2173             fscal            = felec;
2174
2175             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2176
2177             /* Update vectorial force */
2178             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2179             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2180             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2181
2182             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2183             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2184             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2185
2186             }
2187
2188             /**************************
2189              * CALCULATE INTERACTIONS *
2190              **************************/
2191
2192             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2193             {
2194
2195             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2196
2197             /* EWALD ELECTROSTATICS */
2198
2199             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2200             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2201             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2202             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2203             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2204
2205             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2206             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2207             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2208             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2209             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2210             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2211             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2212             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2213             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
2214             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2215
2216             d                = _fjsp_sub_v2r8(r22,rswitch);
2217             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2218             d2               = _fjsp_mul_v2r8(d,d);
2219             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2220
2221             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2222
2223             /* Evaluate switch function */
2224             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2225             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
2226             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2227
2228             fscal            = felec;
2229
2230             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2231
2232             /* Update vectorial force */
2233             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2234             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2235             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2236
2237             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2238             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2239             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2240
2241             }
2242
2243             /**************************
2244              * CALCULATE INTERACTIONS *
2245              **************************/
2246
2247             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
2248             {
2249
2250             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2251
2252             /* EWALD ELECTROSTATICS */
2253
2254             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2255             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
2256             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2257             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2258             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2259
2260             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2261             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2262             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2263             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2264             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2265             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2266             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2267             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2268             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
2269             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2270
2271             d                = _fjsp_sub_v2r8(r23,rswitch);
2272             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2273             d2               = _fjsp_mul_v2r8(d,d);
2274             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2275
2276             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2277
2278             /* Evaluate switch function */
2279             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2280             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
2281             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
2282
2283             fscal            = felec;
2284
2285             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2286
2287             /* Update vectorial force */
2288             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2289             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2290             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2291
2292             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2293             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2294             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2295
2296             }
2297
2298             /**************************
2299              * CALCULATE INTERACTIONS *
2300              **************************/
2301
2302             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2303             {
2304
2305             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2306
2307             /* EWALD ELECTROSTATICS */
2308
2309             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2310             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
2311             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2312             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2313             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2314
2315             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2316             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2317             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2318             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2319             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2320             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2321             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2322             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2323             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
2324             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2325
2326             d                = _fjsp_sub_v2r8(r31,rswitch);
2327             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2328             d2               = _fjsp_mul_v2r8(d,d);
2329             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2330
2331             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2332
2333             /* Evaluate switch function */
2334             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2335             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
2336             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2337
2338             fscal            = felec;
2339
2340             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2341
2342             /* Update vectorial force */
2343             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2344             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2345             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2346
2347             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2348             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2349             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2350
2351             }
2352
2353             /**************************
2354              * CALCULATE INTERACTIONS *
2355              **************************/
2356
2357             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
2358             {
2359
2360             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2361
2362             /* EWALD ELECTROSTATICS */
2363
2364             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2365             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
2366             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2367             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2368             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2369
2370             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2371             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2372             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2373             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2374             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2375             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2376             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2377             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2378             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
2379             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
2380
2381             d                = _fjsp_sub_v2r8(r32,rswitch);
2382             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2383             d2               = _fjsp_mul_v2r8(d,d);
2384             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2385
2386             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2387
2388             /* Evaluate switch function */
2389             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2390             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
2391             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2392
2393             fscal            = felec;
2394
2395             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2396
2397             /* Update vectorial force */
2398             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2399             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2400             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2401
2402             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2403             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2404             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2405
2406             }
2407
2408             /**************************
2409              * CALCULATE INTERACTIONS *
2410              **************************/
2411
2412             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2413             {
2414
2415             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2416
2417             /* EWALD ELECTROSTATICS */
2418
2419             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2420             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
2421             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2422             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2423             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2424
2425             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2426             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
2427             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2428             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2429             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
2430             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2431             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2432             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2433             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
2434             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2435
2436             d                = _fjsp_sub_v2r8(r33,rswitch);
2437             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2438             d2               = _fjsp_mul_v2r8(d,d);
2439             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2440
2441             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2442
2443             /* Evaluate switch function */
2444             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2445             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
2446             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2447
2448             fscal            = felec;
2449
2450             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2451
2452             /* Update vectorial force */
2453             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2454             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2455             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2456
2457             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2458             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2459             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2460
2461             }
2462
2463             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);
2464
2465             /* Inner loop uses 647 flops */
2466         }
2467
2468         if(jidx<j_index_end)
2469         {
2470
2471             jnrA             = jjnr[jidx];
2472             j_coord_offsetA  = DIM*jnrA;
2473
2474             /* load j atom coordinates */
2475             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
2476                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2477                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2478
2479             /* Calculate displacement vector */
2480             dx00             = _fjsp_sub_v2r8(ix0,jx0);
2481             dy00             = _fjsp_sub_v2r8(iy0,jy0);
2482             dz00             = _fjsp_sub_v2r8(iz0,jz0);
2483             dx11             = _fjsp_sub_v2r8(ix1,jx1);
2484             dy11             = _fjsp_sub_v2r8(iy1,jy1);
2485             dz11             = _fjsp_sub_v2r8(iz1,jz1);
2486             dx12             = _fjsp_sub_v2r8(ix1,jx2);
2487             dy12             = _fjsp_sub_v2r8(iy1,jy2);
2488             dz12             = _fjsp_sub_v2r8(iz1,jz2);
2489             dx13             = _fjsp_sub_v2r8(ix1,jx3);
2490             dy13             = _fjsp_sub_v2r8(iy1,jy3);
2491             dz13             = _fjsp_sub_v2r8(iz1,jz3);
2492             dx21             = _fjsp_sub_v2r8(ix2,jx1);
2493             dy21             = _fjsp_sub_v2r8(iy2,jy1);
2494             dz21             = _fjsp_sub_v2r8(iz2,jz1);
2495             dx22             = _fjsp_sub_v2r8(ix2,jx2);
2496             dy22             = _fjsp_sub_v2r8(iy2,jy2);
2497             dz22             = _fjsp_sub_v2r8(iz2,jz2);
2498             dx23             = _fjsp_sub_v2r8(ix2,jx3);
2499             dy23             = _fjsp_sub_v2r8(iy2,jy3);
2500             dz23             = _fjsp_sub_v2r8(iz2,jz3);
2501             dx31             = _fjsp_sub_v2r8(ix3,jx1);
2502             dy31             = _fjsp_sub_v2r8(iy3,jy1);
2503             dz31             = _fjsp_sub_v2r8(iz3,jz1);
2504             dx32             = _fjsp_sub_v2r8(ix3,jx2);
2505             dy32             = _fjsp_sub_v2r8(iy3,jy2);
2506             dz32             = _fjsp_sub_v2r8(iz3,jz2);
2507             dx33             = _fjsp_sub_v2r8(ix3,jx3);
2508             dy33             = _fjsp_sub_v2r8(iy3,jy3);
2509             dz33             = _fjsp_sub_v2r8(iz3,jz3);
2510
2511             /* Calculate squared distance and things based on it */
2512             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2513             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2514             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2515             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
2516             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2517             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2518             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
2519             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
2520             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
2521             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
2522
2523             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
2524             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
2525             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
2526             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
2527             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
2528             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2529             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
2530             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
2531             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
2532             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
2533
2534             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
2535             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
2536             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
2537             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
2538             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
2539             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
2540             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
2541             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
2542             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
2543             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
2544
2545             fjx0             = _fjsp_setzero_v2r8();
2546             fjy0             = _fjsp_setzero_v2r8();
2547             fjz0             = _fjsp_setzero_v2r8();
2548             fjx1             = _fjsp_setzero_v2r8();
2549             fjy1             = _fjsp_setzero_v2r8();
2550             fjz1             = _fjsp_setzero_v2r8();
2551             fjx2             = _fjsp_setzero_v2r8();
2552             fjy2             = _fjsp_setzero_v2r8();
2553             fjz2             = _fjsp_setzero_v2r8();
2554             fjx3             = _fjsp_setzero_v2r8();
2555             fjy3             = _fjsp_setzero_v2r8();
2556             fjz3             = _fjsp_setzero_v2r8();
2557
2558             /**************************
2559              * CALCULATE INTERACTIONS *
2560              **************************/
2561
2562             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2563             {
2564
2565             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2566
2567             /* LENNARD-JONES DISPERSION/REPULSION */
2568
2569             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2570             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
2571             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
2572             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
2573             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
2574
2575             d                = _fjsp_sub_v2r8(r00,rswitch);
2576             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2577             d2               = _fjsp_mul_v2r8(d,d);
2578             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2579
2580             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2581
2582             /* Evaluate switch function */
2583             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2584             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
2585             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2586
2587             fscal            = fvdw;
2588
2589             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2590
2591             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2592
2593             /* Update vectorial force */
2594             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2595             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2596             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2597
2598             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2599             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2600             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2601
2602             }
2603
2604             /**************************
2605              * CALCULATE INTERACTIONS *
2606              **************************/
2607
2608             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2609             {
2610
2611             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2612
2613             /* EWALD ELECTROSTATICS */
2614
2615             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2616             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
2617             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2618             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2619             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2620
2621             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2622             ewtabD           = _fjsp_setzero_v2r8();
2623             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2624             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2625             ewtabFn          = _fjsp_setzero_v2r8();
2626             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2627             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2628             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2629             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
2630             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2631
2632             d                = _fjsp_sub_v2r8(r11,rswitch);
2633             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2634             d2               = _fjsp_mul_v2r8(d,d);
2635             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2636
2637             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2638
2639             /* Evaluate switch function */
2640             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2641             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv11,_fjsp_mul_v2r8(velec,dsw)) );
2642             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2643
2644             fscal            = felec;
2645
2646             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2647
2648             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2649
2650             /* Update vectorial force */
2651             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2652             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2653             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2654
2655             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2656             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2657             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2658
2659             }
2660
2661             /**************************
2662              * CALCULATE INTERACTIONS *
2663              **************************/
2664
2665             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2666             {
2667
2668             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2669
2670             /* EWALD ELECTROSTATICS */
2671
2672             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2673             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2674             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2675             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2676             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2677
2678             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2679             ewtabD           = _fjsp_setzero_v2r8();
2680             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2681             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2682             ewtabFn          = _fjsp_setzero_v2r8();
2683             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2684             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2685             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2686             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
2687             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2688
2689             d                = _fjsp_sub_v2r8(r12,rswitch);
2690             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2691             d2               = _fjsp_mul_v2r8(d,d);
2692             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2693
2694             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2695
2696             /* Evaluate switch function */
2697             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2698             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv12,_fjsp_mul_v2r8(velec,dsw)) );
2699             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2700
2701             fscal            = felec;
2702
2703             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2704
2705             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2706
2707             /* Update vectorial force */
2708             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2709             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2710             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2711
2712             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2713             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2714             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2715
2716             }
2717
2718             /**************************
2719              * CALCULATE INTERACTIONS *
2720              **************************/
2721
2722             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
2723             {
2724
2725             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2726
2727             /* EWALD ELECTROSTATICS */
2728
2729             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2730             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
2731             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2732             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2733             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2734
2735             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2736             ewtabD           = _fjsp_setzero_v2r8();
2737             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2738             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2739             ewtabFn          = _fjsp_setzero_v2r8();
2740             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2741             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2742             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2743             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
2744             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
2745
2746             d                = _fjsp_sub_v2r8(r13,rswitch);
2747             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2748             d2               = _fjsp_mul_v2r8(d,d);
2749             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2750
2751             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2752
2753             /* Evaluate switch function */
2754             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2755             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv13,_fjsp_mul_v2r8(velec,dsw)) );
2756             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
2757
2758             fscal            = felec;
2759
2760             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2761
2762             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2763
2764             /* Update vectorial force */
2765             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2766             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2767             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2768
2769             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2770             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2771             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2772
2773             }
2774
2775             /**************************
2776              * CALCULATE INTERACTIONS *
2777              **************************/
2778
2779             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2780             {
2781
2782             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2783
2784             /* EWALD ELECTROSTATICS */
2785
2786             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2787             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2788             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2789             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2790             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2791
2792             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2793             ewtabD           = _fjsp_setzero_v2r8();
2794             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2795             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2796             ewtabFn          = _fjsp_setzero_v2r8();
2797             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2798             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2799             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2800             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
2801             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2802
2803             d                = _fjsp_sub_v2r8(r21,rswitch);
2804             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2805             d2               = _fjsp_mul_v2r8(d,d);
2806             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2807
2808             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2809
2810             /* Evaluate switch function */
2811             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2812             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv21,_fjsp_mul_v2r8(velec,dsw)) );
2813             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2814
2815             fscal            = felec;
2816
2817             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2818
2819             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2820
2821             /* Update vectorial force */
2822             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2823             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2824             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2825
2826             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2827             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2828             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2829
2830             }
2831
2832             /**************************
2833              * CALCULATE INTERACTIONS *
2834              **************************/
2835
2836             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2837             {
2838
2839             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2840
2841             /* EWALD ELECTROSTATICS */
2842
2843             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2844             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2845             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2846             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2847             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2848
2849             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2850             ewtabD           = _fjsp_setzero_v2r8();
2851             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2852             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2853             ewtabFn          = _fjsp_setzero_v2r8();
2854             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2855             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2856             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2857             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
2858             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2859
2860             d                = _fjsp_sub_v2r8(r22,rswitch);
2861             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2862             d2               = _fjsp_mul_v2r8(d,d);
2863             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2864
2865             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2866
2867             /* Evaluate switch function */
2868             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2869             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv22,_fjsp_mul_v2r8(velec,dsw)) );
2870             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2871
2872             fscal            = felec;
2873
2874             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2875
2876             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2877
2878             /* Update vectorial force */
2879             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2880             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2881             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2882
2883             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2884             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2885             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2886
2887             }
2888
2889             /**************************
2890              * CALCULATE INTERACTIONS *
2891              **************************/
2892
2893             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
2894             {
2895
2896             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2897
2898             /* EWALD ELECTROSTATICS */
2899
2900             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2901             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
2902             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2903             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2904             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2905
2906             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2907             ewtabD           = _fjsp_setzero_v2r8();
2908             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2909             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2910             ewtabFn          = _fjsp_setzero_v2r8();
2911             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2912             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2913             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2914             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
2915             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2916
2917             d                = _fjsp_sub_v2r8(r23,rswitch);
2918             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2919             d2               = _fjsp_mul_v2r8(d,d);
2920             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2921
2922             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2923
2924             /* Evaluate switch function */
2925             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2926             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv23,_fjsp_mul_v2r8(velec,dsw)) );
2927             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
2928
2929             fscal            = felec;
2930
2931             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2932
2933             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2934
2935             /* Update vectorial force */
2936             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2937             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2938             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2939
2940             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2941             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2942             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2943
2944             }
2945
2946             /**************************
2947              * CALCULATE INTERACTIONS *
2948              **************************/
2949
2950             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2951             {
2952
2953             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2954
2955             /* EWALD ELECTROSTATICS */
2956
2957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2958             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
2959             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2960             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2961             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2962
2963             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
2964             ewtabD           = _fjsp_setzero_v2r8();
2965             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
2966             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
2967             ewtabFn          = _fjsp_setzero_v2r8();
2968             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
2969             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
2970             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
2971             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
2972             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2973
2974             d                = _fjsp_sub_v2r8(r31,rswitch);
2975             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
2976             d2               = _fjsp_mul_v2r8(d,d);
2977             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
2978
2979             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
2980
2981             /* Evaluate switch function */
2982             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2983             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv31,_fjsp_mul_v2r8(velec,dsw)) );
2984             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2985
2986             fscal            = felec;
2987
2988             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2989
2990             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2991
2992             /* Update vectorial force */
2993             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2994             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2995             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2996
2997             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2998             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2999             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
3000
3001             }
3002
3003             /**************************
3004              * CALCULATE INTERACTIONS *
3005              **************************/
3006
3007             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
3008             {
3009
3010             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
3011
3012             /* EWALD ELECTROSTATICS */
3013
3014             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
3015             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
3016             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
3017             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
3018             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
3019
3020             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
3021             ewtabD           = _fjsp_setzero_v2r8();
3022             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
3023             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
3024             ewtabFn          = _fjsp_setzero_v2r8();
3025             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
3026             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
3027             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
3028             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
3029             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
3030
3031             d                = _fjsp_sub_v2r8(r32,rswitch);
3032             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
3033             d2               = _fjsp_mul_v2r8(d,d);
3034             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
3035
3036             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
3037
3038             /* Evaluate switch function */
3039             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
3040             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv32,_fjsp_mul_v2r8(velec,dsw)) );
3041             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
3042
3043             fscal            = felec;
3044
3045             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
3046
3047             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
3048
3049             /* Update vectorial force */
3050             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
3051             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
3052             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
3053
3054             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
3055             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
3056             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
3057
3058             }
3059
3060             /**************************
3061              * CALCULATE INTERACTIONS *
3062              **************************/
3063
3064             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
3065             {
3066
3067             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
3068
3069             /* EWALD ELECTROSTATICS */
3070
3071             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
3072             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
3073             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
3074             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
3075             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
3076
3077             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
3078             ewtabD           = _fjsp_setzero_v2r8();
3079             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
3080             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
3081             ewtabFn          = _fjsp_setzero_v2r8();
3082             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
3083             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
3084             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
3085             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
3086             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
3087
3088             d                = _fjsp_sub_v2r8(r33,rswitch);
3089             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
3090             d2               = _fjsp_mul_v2r8(d,d);
3091             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
3092
3093             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
3094
3095             /* Evaluate switch function */
3096             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
3097             felec            = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv33,_fjsp_mul_v2r8(velec,dsw)) );
3098             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
3099
3100             fscal            = felec;
3101
3102             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
3103
3104             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
3105
3106             /* Update vectorial force */
3107             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
3108             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
3109             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
3110
3111             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
3112             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
3113             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
3114
3115             }
3116
3117             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
3118
3119             /* Inner loop uses 647 flops */
3120         }
3121
3122         /* End of innermost loop */
3123
3124         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
3125                                               f+i_coord_offset,fshift+i_shift_offset);
3126
3127         /* Increment number of inner iterations */
3128         inneriter                  += j_index_end - j_index_start;
3129
3130         /* Outer loop uses 24 flops */
3131     }
3132
3133     /* Increment number of outer iterations */
3134     outeriter        += nri;
3135
3136     /* Update outer/inner flops */
3137
3138     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*647);
3139 }