src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 112     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 113     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 114     real             *ewtab;
 115     _fjsp_v2r8       itab_tmp;
 116     _fjsp_v2r8       dummy_mask,cutoff_mask;
 117     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 118     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 119     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 120
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 139     ewtab            = fr->ic->tabq_coul_FDV0;
 140     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 141     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 146     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 147     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 151     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 152     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 157     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 158     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 159     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 160     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 161     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 162     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 163     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 164     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 165
 166     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 167     rcutoff_scalar   = fr->rcoulomb;
 168     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 169     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 170
 171     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 172     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 173
 174     /* Avoid stupid compiler warnings */
 175     jnrA = jnrB = 0;
 176     j_coord_offsetA = 0;
 177     j_coord_offsetB = 0;
 178
 179     outeriter        = 0;
 180     inneriter        = 0;
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 199
 200         fix0             = _fjsp_setzero_v2r8();
 201         fiy0             = _fjsp_setzero_v2r8();
 202         fiz0             = _fjsp_setzero_v2r8();
 203         fix1             = _fjsp_setzero_v2r8();
 204         fiy1             = _fjsp_setzero_v2r8();
 205         fiz1             = _fjsp_setzero_v2r8();
 206         fix2             = _fjsp_setzero_v2r8();
 207         fiy2             = _fjsp_setzero_v2r8();
 208         fiz2             = _fjsp_setzero_v2r8();
 209         fix3             = _fjsp_setzero_v2r8();
 210         fiy3             = _fjsp_setzero_v2r8();
 211         fiz3             = _fjsp_setzero_v2r8();
 212
 213         /* Reset potential sums */
 214         velecsum         = _fjsp_setzero_v2r8();
 215         vvdwsum          = _fjsp_setzero_v2r8();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             j_coord_offsetA  = DIM*jnrA;
 225             j_coord_offsetB  = DIM*jnrB;
 226
 227             /* load j atom coordinates */
 228             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 230                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 234             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 235             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 236             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 237             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 238             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 239             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 240             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 241             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 242             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 243             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 244             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 245             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 246             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 247             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 248             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 249             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 250             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 251             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 252             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 253             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 254             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 255             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 256             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 257             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 258             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 259             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 260             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 261             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 262             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 266             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 267             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 268             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 269             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 270             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 271             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 272             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 273             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 274             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 275
 276             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 277             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 278             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 279             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 280             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 281             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 282             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 283             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 284             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 285
 286             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 287             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 288             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 289             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 290             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 291             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 292             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 293             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 294             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 295             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 296
 297             fjx0             = _fjsp_setzero_v2r8();
 298             fjy0             = _fjsp_setzero_v2r8();
 299             fjz0             = _fjsp_setzero_v2r8();
 300             fjx1             = _fjsp_setzero_v2r8();
 301             fjy1             = _fjsp_setzero_v2r8();
 302             fjz1             = _fjsp_setzero_v2r8();
 303             fjx2             = _fjsp_setzero_v2r8();
 304             fjy2             = _fjsp_setzero_v2r8();
 305             fjz2             = _fjsp_setzero_v2r8();
 306             fjx3             = _fjsp_setzero_v2r8();
 307             fjy3             = _fjsp_setzero_v2r8();
 308             fjz3             = _fjsp_setzero_v2r8();
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 315             {
 316
 317             /* LENNARD-JONES DISPERSION/REPULSION */
 318
 319             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 320             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 321             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 322             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 323                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 324             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 325
 326             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 330             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 331
 332             fscal            = fvdw;
 333
 334             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 335
 336             /* Update vectorial force */
 337             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 338             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 339             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 340
 341             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 342             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 343             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 344
 345             }
 346
 347             /**************************
 348              * CALCULATE INTERACTIONS *
 349              **************************/
 350
 351             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 352             {
 353
 354             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 355
 356             /* EWALD ELECTROSTATICS */
 357
 358             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 359             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 360             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 361             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 362             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 363
 364             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 365             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 366             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 367             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 368             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 369             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 370             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 371             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 372             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
 373             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 374
 375             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 379             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 380
 381             fscal            = felec;
 382
 383             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 384
 385             /* Update vectorial force */
 386             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 387             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 388             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 389
 390             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 391             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 392             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 401             {
 402
 403             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 404
 405             /* EWALD ELECTROSTATICS */
 406
 407             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 408             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 409             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 410             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 411             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 412
 413             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 414             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 415             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 416             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 417             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 418             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 419             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 420             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 421             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
 422             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 423
 424             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 428             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 433
 434             /* Update vectorial force */
 435             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 436             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 437             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 438
 439             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 440             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 441             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 442
 443             }
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
 450             {
 451
 452             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 453
 454             /* EWALD ELECTROSTATICS */
 455
 456             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 457             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
 458             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 459             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 460             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 461
 462             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 463             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 464             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 465             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 466             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 467             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 468             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 469             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 470             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv13,sh_ewald),velec));
 471             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
 472
 473             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 477             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 482
 483             /* Update vectorial force */
 484             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 485             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 486             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 487
 488             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 489             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 490             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 491
 492             }
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 499             {
 500
 501             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 502
 503             /* EWALD ELECTROSTATICS */
 504
 505             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 506             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 507             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 508             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 509             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 510
 511             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 512             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 513             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 514             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 515             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 516             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 517             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 518             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 519             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
 520             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 521
 522             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 526             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 531
 532             /* Update vectorial force */
 533             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 534             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 535             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 536
 537             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 538             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 539             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 540
 541             }
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 548             {
 549
 550             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 551
 552             /* EWALD ELECTROSTATICS */
 553
 554             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 555             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 556             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 557             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 558             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 559
 560             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 561             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 562             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 563             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 564             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 565             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 566             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 567             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 568             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
 569             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 570
 571             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 575             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 576
 577             fscal            = felec;
 578
 579             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 580
 581             /* Update vectorial force */
 582             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 583             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 584             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 585
 586             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 587             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 588             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 589
 590             }
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
 597             {
 598
 599             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 600
 601             /* EWALD ELECTROSTATICS */
 602
 603             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 604             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
 605             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 606             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 607             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 608
 609             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 610             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 611             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 612             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 613             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 614             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 615             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 616             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 617             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv23,sh_ewald),velec));
 618             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
 619
 620             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
 621
 622             /* Update potential sum for this i atom from the interaction with this j atom. */
 623             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 624             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 629
 630             /* Update vectorial force */
 631             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 632             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 633             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 634
 635             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 636             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 637             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 638
 639             }
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
 646             {
 647
 648             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 649
 650             /* EWALD ELECTROSTATICS */
 651
 652             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 653             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
 654             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 655             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 656             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 657
 658             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 659             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 660             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 661             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 662             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 663             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 664             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 665             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 666             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv31,sh_ewald),velec));
 667             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
 668
 669             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
 670
 671             /* Update potential sum for this i atom from the interaction with this j atom. */
 672             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 673             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 674
 675             fscal            = felec;
 676
 677             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 678
 679             /* Update vectorial force */
 680             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 681             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 682             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 683
 684             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 685             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 686             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 687
 688             }
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
 695             {
 696
 697             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 698
 699             /* EWALD ELECTROSTATICS */
 700
 701             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 702             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
 703             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 704             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 705             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 706
 707             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 708             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 709             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 710             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 711             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 712             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 713             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 714             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 715             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv32,sh_ewald),velec));
 716             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
 717
 718             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
 719
 720             /* Update potential sum for this i atom from the interaction with this j atom. */
 721             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 722             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 723
 724             fscal            = felec;
 725
 726             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 727
 728             /* Update vectorial force */
 729             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 730             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 731             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 732
 733             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 734             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 735             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 736
 737             }
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
 744             {
 745
 746             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 747
 748             /* EWALD ELECTROSTATICS */
 749
 750             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 751             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
 752             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 753             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 754             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 755
 756             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 757             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 758             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 759             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 760             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 761             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 762             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 763             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 764             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv33,sh_ewald),velec));
 765             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
 766
 767             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
 768
 769             /* Update potential sum for this i atom from the interaction with this j atom. */
 770             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 771             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 772
 773             fscal            = felec;
 774
 775             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 776
 777             /* Update vectorial force */
 778             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 779             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 780             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 781
 782             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 783             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 784             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 785
 786             }
 787
 788             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);
 789
 790             /* Inner loop uses 488 flops */
 791         }
 792
 793         if(jidx<j_index_end)
 794         {
 795
 796             jnrA             = jjnr[jidx];
 797             j_coord_offsetA  = DIM*jnrA;
 798
 799             /* load j atom coordinates */
 800             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 801                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 802                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 803
 804             /* Calculate displacement vector */
 805             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 806             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 807             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 808             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 809             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 810             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 811             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 812             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 813             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 814             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 815             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 816             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 817             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 818             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 819             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 820             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 821             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 822             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 823             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 824             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 825             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 826             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 827             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 828             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 829             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 830             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 831             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 832             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 833             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 834             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 835
 836             /* Calculate squared distance and things based on it */
 837             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 838             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 839             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 840             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 841             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 842             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 843             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 844             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 845             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 846             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 847
 848             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 849             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 850             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 851             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 852             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 853             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 854             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 855             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 856             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 857
 858             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 859             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 860             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 861             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 862             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 863             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 864             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 865             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 866             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 867             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 868
 869             fjx0             = _fjsp_setzero_v2r8();
 870             fjy0             = _fjsp_setzero_v2r8();
 871             fjz0             = _fjsp_setzero_v2r8();
 872             fjx1             = _fjsp_setzero_v2r8();
 873             fjy1             = _fjsp_setzero_v2r8();
 874             fjz1             = _fjsp_setzero_v2r8();
 875             fjx2             = _fjsp_setzero_v2r8();
 876             fjy2             = _fjsp_setzero_v2r8();
 877             fjz2             = _fjsp_setzero_v2r8();
 878             fjx3             = _fjsp_setzero_v2r8();
 879             fjy3             = _fjsp_setzero_v2r8();
 880             fjz3             = _fjsp_setzero_v2r8();
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 887             {
 888
 889             /* LENNARD-JONES DISPERSION/REPULSION */
 890
 891             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 892             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 893             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 894             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 895                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 896             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 897
 898             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 899
 900             /* Update potential sum for this i atom from the interaction with this j atom. */
 901             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 902             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 903             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 904
 905             fscal            = fvdw;
 906
 907             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 908
 909             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 910
 911             /* Update vectorial force */
 912             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 913             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 914             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 915
 916             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 917             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 918             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 919
 920             }
 921
 922             /**************************
 923              * CALCULATE INTERACTIONS *
 924              **************************/
 925
 926             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 927             {
 928
 929             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 930
 931             /* EWALD ELECTROSTATICS */
 932
 933             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 934             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 935             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 936             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 937             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 938
 939             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 940             ewtabD           = _fjsp_setzero_v2r8();
 941             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 942             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 943             ewtabFn          = _fjsp_setzero_v2r8();
 944             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 945             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 946             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 947             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
 948             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 949
 950             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 951
 952             /* Update potential sum for this i atom from the interaction with this j atom. */
 953             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 954             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 955             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 956
 957             fscal            = felec;
 958
 959             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 960
 961             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 962
 963             /* Update vectorial force */
 964             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 965             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 966             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 967
 968             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 969             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 970             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 971
 972             }
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 979             {
 980
 981             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 986             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 987             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 988             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 989             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 990
 991             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 992             ewtabD           = _fjsp_setzero_v2r8();
 993             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 994             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 995             ewtabFn          = _fjsp_setzero_v2r8();
 996             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 997             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 998             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 999             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1000             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1001
1002             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1003
1004             /* Update potential sum for this i atom from the interaction with this j atom. */
1005             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1006             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1007             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1008
1009             fscal            = felec;
1010
1011             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1012
1013             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1014
1015             /* Update vectorial force */
1016             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1017             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1018             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1019
1020             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1021             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1022             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1023
1024             }
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1031             {
1032
1033             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1034
1035             /* EWALD ELECTROSTATICS */
1036
1037             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
1039             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1040             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1041             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1042
1043             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1044             ewtabD           = _fjsp_setzero_v2r8();
1045             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1046             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1047             ewtabFn          = _fjsp_setzero_v2r8();
1048             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1049             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1050             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1051             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv13,sh_ewald),velec));
1052             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1053
1054             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1055
1056             /* Update potential sum for this i atom from the interaction with this j atom. */
1057             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1058             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1059             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1060
1061             fscal            = felec;
1062
1063             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1064
1065             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1066
1067             /* Update vectorial force */
1068             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1069             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1070             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1071
1072             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1073             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1074             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1075
1076             }
1077
1078             /**************************
1079              * CALCULATE INTERACTIONS *
1080              **************************/
1081
1082             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1083             {
1084
1085             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1091             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1092             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1093             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1094
1095             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1096             ewtabD           = _fjsp_setzero_v2r8();
1097             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1098             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1099             ewtabFn          = _fjsp_setzero_v2r8();
1100             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1101             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1102             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1103             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1104             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1105
1106             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1107
1108             /* Update potential sum for this i atom from the interaction with this j atom. */
1109             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1110             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1111             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1112
1113             fscal            = felec;
1114
1115             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1116
1117             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1118
1119             /* Update vectorial force */
1120             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1121             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1122             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1123
1124             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1125             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1126             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1127
1128             }
1129
1130             /**************************
1131              * CALCULATE INTERACTIONS *
1132              **************************/
1133
1134             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1135             {
1136
1137             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1138
1139             /* EWALD ELECTROSTATICS */
1140
1141             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1142             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1143             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1144             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1145             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1146
1147             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1148             ewtabD           = _fjsp_setzero_v2r8();
1149             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1150             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1151             ewtabFn          = _fjsp_setzero_v2r8();
1152             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1153             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1154             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1155             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1156             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1157
1158             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1159
1160             /* Update potential sum for this i atom from the interaction with this j atom. */
1161             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1162             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1163             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1164
1165             fscal            = felec;
1166
1167             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1168
1169             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1170
1171             /* Update vectorial force */
1172             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1173             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1174             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1175
1176             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1177             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1178             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1179
1180             }
1181
1182             /**************************
1183              * CALCULATE INTERACTIONS *
1184              **************************/
1185
1186             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1187             {
1188
1189             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1190
1191             /* EWALD ELECTROSTATICS */
1192
1193             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1194             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
1195             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1196             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1197             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1198
1199             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1200             ewtabD           = _fjsp_setzero_v2r8();
1201             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1202             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1203             ewtabFn          = _fjsp_setzero_v2r8();
1204             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1205             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1206             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1207             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv23,sh_ewald),velec));
1208             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1209
1210             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1211
1212             /* Update potential sum for this i atom from the interaction with this j atom. */
1213             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1214             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1215             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1216
1217             fscal            = felec;
1218
1219             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1220
1221             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1222
1223             /* Update vectorial force */
1224             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1225             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1226             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1227
1228             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1229             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1230             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1231
1232             }
1233
1234             /**************************
1235              * CALCULATE INTERACTIONS *
1236              **************************/
1237
1238             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1239             {
1240
1241             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1242
1243             /* EWALD ELECTROSTATICS */
1244
1245             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1246             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
1247             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1248             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1249             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1250
1251             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1252             ewtabD           = _fjsp_setzero_v2r8();
1253             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1254             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1255             ewtabFn          = _fjsp_setzero_v2r8();
1256             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1257             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1258             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1259             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv31,sh_ewald),velec));
1260             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1261
1262             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1263
1264             /* Update potential sum for this i atom from the interaction with this j atom. */
1265             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1266             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1267             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1268
1269             fscal            = felec;
1270
1271             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1272
1273             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1274
1275             /* Update vectorial force */
1276             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1277             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1278             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1279
1280             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1281             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1282             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1283
1284             }
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1291             {
1292
1293             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1294
1295             /* EWALD ELECTROSTATICS */
1296
1297             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1298             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
1299             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1300             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1301             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1302
1303             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1304             ewtabD           = _fjsp_setzero_v2r8();
1305             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1306             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1307             ewtabFn          = _fjsp_setzero_v2r8();
1308             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1309             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1310             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1311             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv32,sh_ewald),velec));
1312             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1313
1314             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1315
1316             /* Update potential sum for this i atom from the interaction with this j atom. */
1317             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1318             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1319             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1320
1321             fscal            = felec;
1322
1323             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1324
1325             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1326
1327             /* Update vectorial force */
1328             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1329             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1330             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1331
1332             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1333             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1334             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1335
1336             }
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1343             {
1344
1345             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1346
1347             /* EWALD ELECTROSTATICS */
1348
1349             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1350             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
1351             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1352             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1353             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1354
1355             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1356             ewtabD           = _fjsp_setzero_v2r8();
1357             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1358             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1359             ewtabFn          = _fjsp_setzero_v2r8();
1360             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1361             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1362             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1363             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv33,sh_ewald),velec));
1364             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
1365
1366             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1367
1368             /* Update potential sum for this i atom from the interaction with this j atom. */
1369             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1370             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1371             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1372
1373             fscal            = felec;
1374
1375             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1376
1377             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1378
1379             /* Update vectorial force */
1380             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1381             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1382             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1383
1384             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1385             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1386             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1387
1388             }
1389
1390             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1391
1392             /* Inner loop uses 488 flops */
1393         }
1394
1395         /* End of innermost loop */
1396
1397         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1398                                               f+i_coord_offset,fshift+i_shift_offset);
1399
1400         ggid                        = gid[iidx];
1401         /* Update potential energies */
1402         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1403         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1404
1405         /* Increment number of inner iterations */
1406         inneriter                  += j_index_end - j_index_start;
1407
1408         /* Outer loop uses 26 flops */
1409     }
1410
1411     /* Increment number of outer iterations */
1412     outeriter        += nri;
1413
1414     /* Update outer/inner flops */
1415
1416     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*488);
1417 }
1418 /*
1419  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sparc64_hpc_ace_double
1420  * Electrostatics interaction: Ewald
1421  * VdW interaction:            LennardJones
1422  * Geometry:                   Water4-Water4
1423  * Calculate force/pot:        Force
1424  */
1425 void
1426 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sparc64_hpc_ace_double
1427                     (t_nblist                    * gmx_restrict       nlist,
1428                      rvec                        * gmx_restrict          xx,
1429                      rvec                        * gmx_restrict          ff,
1430                      t_forcerec                  * gmx_restrict          fr,
1431                      t_mdatoms                   * gmx_restrict     mdatoms,
1432                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1433                      t_nrnb                      * gmx_restrict        nrnb)
1434 {
1435     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1436      * just 0 for non-waters.
1437      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1438      * jnr indices corresponding to data put in the four positions in the SIMD register.
1439      */
1440     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1441     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1442     int              jnrA,jnrB;
1443     int              j_coord_offsetA,j_coord_offsetB;
1444     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1445     real             rcutoff_scalar;
1446     real             *shiftvec,*fshift,*x,*f;
1447     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1448     int              vdwioffset0;
1449     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1450     int              vdwioffset1;
1451     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1452     int              vdwioffset2;
1453     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1454     int              vdwioffset3;
1455     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1456     int              vdwjidx0A,vdwjidx0B;
1457     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1458     int              vdwjidx1A,vdwjidx1B;
1459     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1460     int              vdwjidx2A,vdwjidx2B;
1461     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1462     int              vdwjidx3A,vdwjidx3B;
1463     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1464     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1465     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1466     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1467     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1468     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1469     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1470     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1471     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1472     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1473     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1474     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1475     real             *charge;
1476     int              nvdwtype;
1477     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1478     int              *vdwtype;
1479     real             *vdwparam;
1480     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1481     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1482     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1483     real             *ewtab;
1484     _fjsp_v2r8       itab_tmp;
1485     _fjsp_v2r8       dummy_mask,cutoff_mask;
1486     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1487     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1488     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1489
1490     x                = xx[0];
1491     f                = ff[0];
1492
1493     nri              = nlist->nri;
1494     iinr             = nlist->iinr;
1495     jindex           = nlist->jindex;
1496     jjnr             = nlist->jjnr;
1497     shiftidx         = nlist->shift;
1498     gid              = nlist->gid;
1499     shiftvec         = fr->shift_vec[0];
1500     fshift           = fr->fshift[0];
1501     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1502     charge           = mdatoms->chargeA;
1503     nvdwtype         = fr->ntype;
1504     vdwparam         = fr->nbfp;
1505     vdwtype          = mdatoms->typeA;
1506
1507     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1508     ewtab            = fr->ic->tabq_coul_F;
1509     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1510     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1511
1512     /* Setup water-specific parameters */
1513     inr              = nlist->iinr[0];
1514     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1515     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1516     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1517     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1518
1519     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1520     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1521     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1522     vdwjidx0A        = 2*vdwtype[inr+0];
1523     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1524     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1525     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1526     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1527     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1528     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1529     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1530     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1531     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1532     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1533     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1534
1535     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1536     rcutoff_scalar   = fr->rcoulomb;
1537     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1538     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1539
1540     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1541     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
1542
1543     /* Avoid stupid compiler warnings */
1544     jnrA = jnrB = 0;
1545     j_coord_offsetA = 0;
1546     j_coord_offsetB = 0;
1547
1548     outeriter        = 0;
1549     inneriter        = 0;
1550
1551     /* Start outer loop over neighborlists */
1552     for(iidx=0; iidx<nri; iidx++)
1553     {
1554         /* Load shift vector for this list */
1555         i_shift_offset   = DIM*shiftidx[iidx];
1556
1557         /* Load limits for loop over neighbors */
1558         j_index_start    = jindex[iidx];
1559         j_index_end      = jindex[iidx+1];
1560
1561         /* Get outer coordinate index */
1562         inr              = iinr[iidx];
1563         i_coord_offset   = DIM*inr;
1564
1565         /* Load i particle coords and add shift vector */
1566         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1567                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1568
1569         fix0             = _fjsp_setzero_v2r8();
1570         fiy0             = _fjsp_setzero_v2r8();
1571         fiz0             = _fjsp_setzero_v2r8();
1572         fix1             = _fjsp_setzero_v2r8();
1573         fiy1             = _fjsp_setzero_v2r8();
1574         fiz1             = _fjsp_setzero_v2r8();
1575         fix2             = _fjsp_setzero_v2r8();
1576         fiy2             = _fjsp_setzero_v2r8();
1577         fiz2             = _fjsp_setzero_v2r8();
1578         fix3             = _fjsp_setzero_v2r8();
1579         fiy3             = _fjsp_setzero_v2r8();
1580         fiz3             = _fjsp_setzero_v2r8();
1581
1582         /* Start inner kernel loop */
1583         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1584         {
1585
1586             /* Get j neighbor index, and coordinate index */
1587             jnrA             = jjnr[jidx];
1588             jnrB             = jjnr[jidx+1];
1589             j_coord_offsetA  = DIM*jnrA;
1590             j_coord_offsetB  = DIM*jnrB;
1591
1592             /* load j atom coordinates */
1593             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1594                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1595                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1596
1597             /* Calculate displacement vector */
1598             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1599             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1600             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1601             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1602             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1603             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1604             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1605             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1606             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1607             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1608             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1609             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1610             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1611             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1612             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1613             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1614             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1615             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1616             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1617             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1618             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1619             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1620             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1621             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1622             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1623             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1624             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1625             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1626             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1627             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1628
1629             /* Calculate squared distance and things based on it */
1630             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1631             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1632             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1633             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1634             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1635             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1636             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1637             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1638             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1639             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1640
1641             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1642             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1643             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1644             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1645             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1646             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1647             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1648             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1649             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1650
1651             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1652             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1653             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1654             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1655             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1656             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1657             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1658             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1659             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1660             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1661
1662             fjx0             = _fjsp_setzero_v2r8();
1663             fjy0             = _fjsp_setzero_v2r8();
1664             fjz0             = _fjsp_setzero_v2r8();
1665             fjx1             = _fjsp_setzero_v2r8();
1666             fjy1             = _fjsp_setzero_v2r8();
1667             fjz1             = _fjsp_setzero_v2r8();
1668             fjx2             = _fjsp_setzero_v2r8();
1669             fjy2             = _fjsp_setzero_v2r8();
1670             fjz2             = _fjsp_setzero_v2r8();
1671             fjx3             = _fjsp_setzero_v2r8();
1672             fjy3             = _fjsp_setzero_v2r8();
1673             fjz3             = _fjsp_setzero_v2r8();
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1680             {
1681
1682             /* LENNARD-JONES DISPERSION/REPULSION */
1683
1684             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1685             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1686
1687             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1688
1689             fscal            = fvdw;
1690
1691             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1692
1693             /* Update vectorial force */
1694             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1695             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1696             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1697
1698             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1699             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1700             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1701
1702             }
1703
1704             /**************************
1705              * CALCULATE INTERACTIONS *
1706              **************************/
1707
1708             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1709             {
1710
1711             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1712
1713             /* EWALD ELECTROSTATICS */
1714
1715             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1716             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1717             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1718             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1719             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1720
1721             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1722                                          &ewtabF,&ewtabFn);
1723             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1724             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1725
1726             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1727
1728             fscal            = felec;
1729
1730             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1731
1732             /* Update vectorial force */
1733             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1734             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1735             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1736
1737             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1738             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1739             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1740
1741             }
1742
1743             /**************************
1744              * CALCULATE INTERACTIONS *
1745              **************************/
1746
1747             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1748             {
1749
1750             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1751
1752             /* EWALD ELECTROSTATICS */
1753
1754             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1755             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1756             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1757             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1758             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1759
1760             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1761                                          &ewtabF,&ewtabFn);
1762             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1763             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1764
1765             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1766
1767             fscal            = felec;
1768
1769             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1770
1771             /* Update vectorial force */
1772             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1773             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1774             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1775
1776             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1777             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1778             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1779
1780             }
1781
1782             /**************************
1783              * CALCULATE INTERACTIONS *
1784              **************************/
1785
1786             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1787             {
1788
1789             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1790
1791             /* EWALD ELECTROSTATICS */
1792
1793             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1794             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
1795             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1796             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1797             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1798
1799             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1800                                          &ewtabF,&ewtabFn);
1801             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1802             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1803
1804             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1805
1806             fscal            = felec;
1807
1808             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1809
1810             /* Update vectorial force */
1811             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1812             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1813             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1814
1815             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1816             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1817             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1818
1819             }
1820
1821             /**************************
1822              * CALCULATE INTERACTIONS *
1823              **************************/
1824
1825             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1826             {
1827
1828             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1829
1830             /* EWALD ELECTROSTATICS */
1831
1832             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1833             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1834             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1835             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1836             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1837
1838             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1839                                          &ewtabF,&ewtabFn);
1840             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1841             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1842
1843             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1844
1845             fscal            = felec;
1846
1847             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1848
1849             /* Update vectorial force */
1850             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1851             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1852             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1853
1854             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1855             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1856             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1857
1858             }
1859
1860             /**************************
1861              * CALCULATE INTERACTIONS *
1862              **************************/
1863
1864             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1865             {
1866
1867             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1868
1869             /* EWALD ELECTROSTATICS */
1870
1871             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1872             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1873             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1874             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1875             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1876
1877             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1878                                          &ewtabF,&ewtabFn);
1879             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1880             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1881
1882             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1883
1884             fscal            = felec;
1885
1886             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1887
1888             /* Update vectorial force */
1889             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1890             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1891             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1892
1893             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1894             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1895             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1896
1897             }
1898
1899             /**************************
1900              * CALCULATE INTERACTIONS *
1901              **************************/
1902
1903             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1904             {
1905
1906             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1907
1908             /* EWALD ELECTROSTATICS */
1909
1910             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1911             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
1912             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1913             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1914             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1915
1916             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1917                                          &ewtabF,&ewtabFn);
1918             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1919             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1920
1921             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1922
1923             fscal            = felec;
1924
1925             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1926
1927             /* Update vectorial force */
1928             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1929             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1930             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1931
1932             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1933             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1934             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1935
1936             }
1937
1938             /**************************
1939              * CALCULATE INTERACTIONS *
1940              **************************/
1941
1942             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1943             {
1944
1945             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1946
1947             /* EWALD ELECTROSTATICS */
1948
1949             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1950             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
1951             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1952             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1953             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1954
1955             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1956                                          &ewtabF,&ewtabFn);
1957             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1958             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1959
1960             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1961
1962             fscal            = felec;
1963
1964             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1965
1966             /* Update vectorial force */
1967             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1968             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1969             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1970
1971             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1972             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1973             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1974
1975             }
1976
1977             /**************************
1978              * CALCULATE INTERACTIONS *
1979              **************************/
1980
1981             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1982             {
1983
1984             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1985
1986             /* EWALD ELECTROSTATICS */
1987
1988             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1989             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
1990             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1991             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1992             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1993
1994             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1995                                          &ewtabF,&ewtabFn);
1996             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1997             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1998
1999             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2000
2001             fscal            = felec;
2002
2003             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2004
2005             /* Update vectorial force */
2006             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2007             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2008             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2009
2010             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2011             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2012             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2013
2014             }
2015
2016             /**************************
2017              * CALCULATE INTERACTIONS *
2018              **************************/
2019
2020             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2021             {
2022
2023             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2024
2025             /* EWALD ELECTROSTATICS */
2026
2027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2028             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
2029             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2030             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2031             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2032
2033             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
2034                                          &ewtabF,&ewtabFn);
2035             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2036             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2037
2038             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2039
2040             fscal            = felec;
2041
2042             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2043
2044             /* Update vectorial force */
2045             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2046             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2047             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2048
2049             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2050             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2051             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2052
2053             }
2054
2055             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);
2056
2057             /* Inner loop uses 414 flops */
2058         }
2059
2060         if(jidx<j_index_end)
2061         {
2062
2063             jnrA             = jjnr[jidx];
2064             j_coord_offsetA  = DIM*jnrA;
2065
2066             /* load j atom coordinates */
2067             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
2068                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2069                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2070
2071             /* Calculate displacement vector */
2072             dx00             = _fjsp_sub_v2r8(ix0,jx0);
2073             dy00             = _fjsp_sub_v2r8(iy0,jy0);
2074             dz00             = _fjsp_sub_v2r8(iz0,jz0);
2075             dx11             = _fjsp_sub_v2r8(ix1,jx1);
2076             dy11             = _fjsp_sub_v2r8(iy1,jy1);
2077             dz11             = _fjsp_sub_v2r8(iz1,jz1);
2078             dx12             = _fjsp_sub_v2r8(ix1,jx2);
2079             dy12             = _fjsp_sub_v2r8(iy1,jy2);
2080             dz12             = _fjsp_sub_v2r8(iz1,jz2);
2081             dx13             = _fjsp_sub_v2r8(ix1,jx3);
2082             dy13             = _fjsp_sub_v2r8(iy1,jy3);
2083             dz13             = _fjsp_sub_v2r8(iz1,jz3);
2084             dx21             = _fjsp_sub_v2r8(ix2,jx1);
2085             dy21             = _fjsp_sub_v2r8(iy2,jy1);
2086             dz21             = _fjsp_sub_v2r8(iz2,jz1);
2087             dx22             = _fjsp_sub_v2r8(ix2,jx2);
2088             dy22             = _fjsp_sub_v2r8(iy2,jy2);
2089             dz22             = _fjsp_sub_v2r8(iz2,jz2);
2090             dx23             = _fjsp_sub_v2r8(ix2,jx3);
2091             dy23             = _fjsp_sub_v2r8(iy2,jy3);
2092             dz23             = _fjsp_sub_v2r8(iz2,jz3);
2093             dx31             = _fjsp_sub_v2r8(ix3,jx1);
2094             dy31             = _fjsp_sub_v2r8(iy3,jy1);
2095             dz31             = _fjsp_sub_v2r8(iz3,jz1);
2096             dx32             = _fjsp_sub_v2r8(ix3,jx2);
2097             dy32             = _fjsp_sub_v2r8(iy3,jy2);
2098             dz32             = _fjsp_sub_v2r8(iz3,jz2);
2099             dx33             = _fjsp_sub_v2r8(ix3,jx3);
2100             dy33             = _fjsp_sub_v2r8(iy3,jy3);
2101             dz33             = _fjsp_sub_v2r8(iz3,jz3);
2102
2103             /* Calculate squared distance and things based on it */
2104             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2105             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2106             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2107             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
2108             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2109             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2110             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
2111             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
2112             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
2113             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
2114
2115             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
2116             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
2117             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
2118             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
2119             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2120             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
2121             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
2122             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
2123             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
2124
2125             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
2126             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
2127             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
2128             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
2129             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
2130             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
2131             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
2132             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
2133             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
2134             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
2135
2136             fjx0             = _fjsp_setzero_v2r8();
2137             fjy0             = _fjsp_setzero_v2r8();
2138             fjz0             = _fjsp_setzero_v2r8();
2139             fjx1             = _fjsp_setzero_v2r8();
2140             fjy1             = _fjsp_setzero_v2r8();
2141             fjz1             = _fjsp_setzero_v2r8();
2142             fjx2             = _fjsp_setzero_v2r8();
2143             fjy2             = _fjsp_setzero_v2r8();
2144             fjz2             = _fjsp_setzero_v2r8();
2145             fjx3             = _fjsp_setzero_v2r8();
2146             fjy3             = _fjsp_setzero_v2r8();
2147             fjz3             = _fjsp_setzero_v2r8();
2148
2149             /**************************
2150              * CALCULATE INTERACTIONS *
2151              **************************/
2152
2153             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2154             {
2155
2156             /* LENNARD-JONES DISPERSION/REPULSION */
2157
2158             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2159             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
2160
2161             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2162
2163             fscal            = fvdw;
2164
2165             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2166
2167             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2168
2169             /* Update vectorial force */
2170             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2171             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2172             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2173
2174             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2175             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2176             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2177
2178             }
2179
2180             /**************************
2181              * CALCULATE INTERACTIONS *
2182              **************************/
2183
2184             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2185             {
2186
2187             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2188
2189             /* EWALD ELECTROSTATICS */
2190
2191             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2192             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
2193             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2194             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2195             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2196
2197             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2198             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2199             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2200
2201             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2202
2203             fscal            = felec;
2204
2205             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2206
2207             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2208
2209             /* Update vectorial force */
2210             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2211             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2212             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2213
2214             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2215             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2216             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2217
2218             }
2219
2220             /**************************
2221              * CALCULATE INTERACTIONS *
2222              **************************/
2223
2224             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2225             {
2226
2227             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2228
2229             /* EWALD ELECTROSTATICS */
2230
2231             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2232             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2233             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2234             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2235             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2236
2237             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2238             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2239             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2240
2241             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2242
2243             fscal            = felec;
2244
2245             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2246
2247             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2248
2249             /* Update vectorial force */
2250             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2251             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2252             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2253
2254             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2255             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2256             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2257
2258             }
2259
2260             /**************************
2261              * CALCULATE INTERACTIONS *
2262              **************************/
2263
2264             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
2265             {
2266
2267             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
2268
2269             /* EWALD ELECTROSTATICS */
2270
2271             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2272             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
2273             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2274             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2275             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2276
2277             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2278             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2279             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
2280
2281             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
2282
2283             fscal            = felec;
2284
2285             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2286
2287             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2288
2289             /* Update vectorial force */
2290             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
2291             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
2292             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
2293
2294             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
2295             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
2296             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
2297
2298             }
2299
2300             /**************************
2301              * CALCULATE INTERACTIONS *
2302              **************************/
2303
2304             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2305             {
2306
2307             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2308
2309             /* EWALD ELECTROSTATICS */
2310
2311             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2312             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2313             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2314             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2315             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2316
2317             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2318             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2319             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2320
2321             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2322
2323             fscal            = felec;
2324
2325             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2326
2327             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2328
2329             /* Update vectorial force */
2330             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2331             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2332             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2333
2334             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2335             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2336             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2337
2338             }
2339
2340             /**************************
2341              * CALCULATE INTERACTIONS *
2342              **************************/
2343
2344             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2345             {
2346
2347             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2348
2349             /* EWALD ELECTROSTATICS */
2350
2351             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2352             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2353             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2354             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2355             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2356
2357             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2358             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2359             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2360
2361             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2362
2363             fscal            = felec;
2364
2365             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2366
2367             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2368
2369             /* Update vectorial force */
2370             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2371             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2372             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2373
2374             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2375             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2376             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2377
2378             }
2379
2380             /**************************
2381              * CALCULATE INTERACTIONS *
2382              **************************/
2383
2384             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
2385             {
2386
2387             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2388
2389             /* EWALD ELECTROSTATICS */
2390
2391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2392             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
2393             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2394             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2395             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2396
2397             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2398             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2399             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2400
2401             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
2402
2403             fscal            = felec;
2404
2405             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2406
2407             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2408
2409             /* Update vectorial force */
2410             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2411             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2412             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2413
2414             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2415             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2416             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2417
2418             }
2419
2420             /**************************
2421              * CALCULATE INTERACTIONS *
2422              **************************/
2423
2424             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
2425             {
2426
2427             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2428
2429             /* EWALD ELECTROSTATICS */
2430
2431             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2432             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
2433             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2434             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2435             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2436
2437             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2438             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2439             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2440
2441             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
2442
2443             fscal            = felec;
2444
2445             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2446
2447             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2448
2449             /* Update vectorial force */
2450             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2451             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2452             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2453
2454             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2455             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2456             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2457
2458             }
2459
2460             /**************************
2461              * CALCULATE INTERACTIONS *
2462              **************************/
2463
2464             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
2465             {
2466
2467             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2468
2469             /* EWALD ELECTROSTATICS */
2470
2471             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2472             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
2473             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2474             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2475             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2476
2477             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2478             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2479             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
2480
2481             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
2482
2483             fscal            = felec;
2484
2485             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2486
2487             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2488
2489             /* Update vectorial force */
2490             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2491             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2492             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2493
2494             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2495             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2496             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2497
2498             }
2499
2500             /**************************
2501              * CALCULATE INTERACTIONS *
2502              **************************/
2503
2504             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
2505             {
2506
2507             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2508
2509             /* EWALD ELECTROSTATICS */
2510
2511             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2512             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
2513             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2514             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2515             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2516
2517             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2518             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2519             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2520
2521             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
2522
2523             fscal            = felec;
2524
2525             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2526
2527             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2528
2529             /* Update vectorial force */
2530             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2531             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2532             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2533
2534             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2535             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2536             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2537
2538             }
2539
2540             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2541
2542             /* Inner loop uses 414 flops */
2543         }
2544
2545         /* End of innermost loop */
2546
2547         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2548                                               f+i_coord_offset,fshift+i_shift_offset);
2549
2550         /* Increment number of inner iterations */
2551         inneriter                  += j_index_end - j_index_start;
2552
2553         /* Outer loop uses 24 flops */
2554     }
2555
2556     /* Increment number of outer iterations */
2557     outeriter        += nri;
2558
2559     /* Update outer/inner flops */
2560
2561     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*414);
2562 }