src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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,
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  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B;
  92     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B;
  94     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B;
  96     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 114     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 115     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 116     real             *ewtab;
 117     _fjsp_v2r8       itab_tmp;
 118     _fjsp_v2r8       dummy_mask,cutoff_mask;
 119     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 120     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 121     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 122
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 141     ewtab            = fr->ic->tabq_coul_FDV0;
 142     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 143     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 148     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 149     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 153     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 154     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 155     vdwjidx0A        = 2*vdwtype[inr+0];
 156     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 157     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 158     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 159     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 160     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 161     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 162     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 163     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 164     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 165     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 166     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 167
 168     /* Avoid stupid compiler warnings */
 169     jnrA = jnrB = 0;
 170     j_coord_offsetA = 0;
 171     j_coord_offsetB = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     /* Start outer loop over neighborlists */
 177     for(iidx=0; iidx<nri; iidx++)
 178     {
 179         /* Load shift vector for this list */
 180         i_shift_offset   = DIM*shiftidx[iidx];
 181
 182         /* Load limits for loop over neighbors */
 183         j_index_start    = jindex[iidx];
 184         j_index_end      = jindex[iidx+1];
 185
 186         /* Get outer coordinate index */
 187         inr              = iinr[iidx];
 188         i_coord_offset   = DIM*inr;
 189
 190         /* Load i particle coords and add shift vector */
 191         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 192                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 193
 194         fix0             = _fjsp_setzero_v2r8();
 195         fiy0             = _fjsp_setzero_v2r8();
 196         fiz0             = _fjsp_setzero_v2r8();
 197         fix1             = _fjsp_setzero_v2r8();
 198         fiy1             = _fjsp_setzero_v2r8();
 199         fiz1             = _fjsp_setzero_v2r8();
 200         fix2             = _fjsp_setzero_v2r8();
 201         fiy2             = _fjsp_setzero_v2r8();
 202         fiz2             = _fjsp_setzero_v2r8();
 203         fix3             = _fjsp_setzero_v2r8();
 204         fiy3             = _fjsp_setzero_v2r8();
 205         fiz3             = _fjsp_setzero_v2r8();
 206
 207         /* Reset potential sums */
 208         velecsum         = _fjsp_setzero_v2r8();
 209         vvdwsum          = _fjsp_setzero_v2r8();
 210
 211         /* Start inner kernel loop */
 212         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 213         {
 214
 215             /* Get j neighbor index, and coordinate index */
 216             jnrA             = jjnr[jidx];
 217             jnrB             = jjnr[jidx+1];
 218             j_coord_offsetA  = DIM*jnrA;
 219             j_coord_offsetB  = DIM*jnrB;
 220
 221             /* load j atom coordinates */
 222             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 224                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 225
 226             /* Calculate displacement vector */
 227             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 228             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 229             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 230             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 231             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 232             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 233             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 234             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 235             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 236             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 237             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 238             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 239             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 240             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 241             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 242             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 243             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 244             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 245             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 246             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 247             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 248             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 249             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 250             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 251             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 252             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 253             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 254             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 255             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 256             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 260             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 261             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 262             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 263             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 264             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 265             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 266             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 267             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 268             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 269
 270             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 271             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 272             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 273             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 274             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 275             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 276             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 277             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 278             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 279
 280             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 281             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 282             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 283             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 284             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 285             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 286             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 287             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 288             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 289             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 290
 291             fjx0             = _fjsp_setzero_v2r8();
 292             fjy0             = _fjsp_setzero_v2r8();
 293             fjz0             = _fjsp_setzero_v2r8();
 294             fjx1             = _fjsp_setzero_v2r8();
 295             fjy1             = _fjsp_setzero_v2r8();
 296             fjz1             = _fjsp_setzero_v2r8();
 297             fjx2             = _fjsp_setzero_v2r8();
 298             fjy2             = _fjsp_setzero_v2r8();
 299             fjz2             = _fjsp_setzero_v2r8();
 300             fjx3             = _fjsp_setzero_v2r8();
 301             fjy3             = _fjsp_setzero_v2r8();
 302             fjz3             = _fjsp_setzero_v2r8();
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             /* LENNARD-JONES DISPERSION/REPULSION */
 309
 310             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 311             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 312             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 313             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 314             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 315
 316             /* Update potential sum for this i atom from the interaction with this j atom. */
 317             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 318
 319             fscal            = fvdw;
 320
 321             /* Update vectorial force */
 322             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 323             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 324             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 325
 326             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 327             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 328             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 340             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 341             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 342             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 343
 344             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 345             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 346             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 347             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 348             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 349             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 350             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 351             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 352             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
 353             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 354
 355             /* Update potential sum for this i atom from the interaction with this j atom. */
 356             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 357
 358             fscal            = felec;
 359
 360             /* Update vectorial force */
 361             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 362             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 363             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 364
 365             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 366             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 367             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 374
 375             /* EWALD ELECTROSTATICS */
 376
 377             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 378             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 379             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 380             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 381             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 382
 383             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 384             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 385             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 386             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 387             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 388             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 389             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 390             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 391             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
 392             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 393
 394             /* Update potential sum for this i atom from the interaction with this j atom. */
 395             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 396
 397             fscal            = felec;
 398
 399             /* Update vectorial force */
 400             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 401             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 402             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 403
 404             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 405             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 406             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 413
 414             /* EWALD ELECTROSTATICS */
 415
 416             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 417             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
 418             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 419             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 420             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 421
 422             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 423             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 424             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 425             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 426             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 427             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 428             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 429             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 430             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
 431             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
 432
 433             /* Update potential sum for this i atom from the interaction with this j atom. */
 434             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 435
 436             fscal            = felec;
 437
 438             /* Update vectorial force */
 439             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 440             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 441             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 442
 443             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 444             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 445             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 452
 453             /* EWALD ELECTROSTATICS */
 454
 455             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 456             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 457             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 458             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 459             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 460
 461             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 462             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 463             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 464             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 465             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 466             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 467             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 468             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 469             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
 470             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             /* Update vectorial force */
 478             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 479             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 480             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 481
 482             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 483             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 484             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 491
 492             /* EWALD ELECTROSTATICS */
 493
 494             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 495             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 496             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 497             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 498             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 499
 500             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 501             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 502             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 503             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 504             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 505             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 506             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 507             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 508             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
 509             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 513
 514             fscal            = felec;
 515
 516             /* Update vectorial force */
 517             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 518             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 519             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 520
 521             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 522             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 523             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
 530
 531             /* EWALD ELECTROSTATICS */
 532
 533             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 534             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
 535             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 536             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 537             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 538
 539             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 540             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 541             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 542             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 543             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 544             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 545             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 546             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 547             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
 548             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
 549
 550             /* Update potential sum for this i atom from the interaction with this j atom. */
 551             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 552
 553             fscal            = felec;
 554
 555             /* Update vectorial force */
 556             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 557             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 558             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 559
 560             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 561             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 562             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
 569
 570             /* EWALD ELECTROSTATICS */
 571
 572             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 573             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
 574             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 575             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 576             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 577
 578             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 579             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 580             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 581             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 582             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 583             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 584             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 585             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 586             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
 587             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
 588
 589             /* Update potential sum for this i atom from the interaction with this j atom. */
 590             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 591
 592             fscal            = felec;
 593
 594             /* Update vectorial force */
 595             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 596             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 597             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 598
 599             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 600             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 601             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
 613             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 614             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 615             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 616
 617             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 618             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 619             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 620             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 621             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 622             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 623             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 624             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 625             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
 626             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 630
 631             fscal            = felec;
 632
 633             /* Update vectorial force */
 634             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 635             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 636             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 637
 638             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 639             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 640             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 641
 642             /**************************
 643              * CALCULATE INTERACTIONS *
 644              **************************/
 645
 646             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
 647
 648             /* EWALD ELECTROSTATICS */
 649
 650             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 651             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
 652             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 653             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 654             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 655
 656             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 657             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 658             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 659             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 660             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 661             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 662             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 663             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 664             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
 665             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
 666
 667             /* Update potential sum for this i atom from the interaction with this j atom. */
 668             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 669
 670             fscal            = felec;
 671
 672             /* Update vectorial force */
 673             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 674             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 675             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 676
 677             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 678             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 679             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 680
 681             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);
 682
 683             /* Inner loop uses 434 flops */
 684         }
 685
 686         if(jidx<j_index_end)
 687         {
 688
 689             jnrA             = jjnr[jidx];
 690             j_coord_offsetA  = DIM*jnrA;
 691
 692             /* load j atom coordinates */
 693             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 694                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 695                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 696
 697             /* Calculate displacement vector */
 698             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 699             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 700             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 701             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 702             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 703             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 704             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 705             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 706             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 707             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 708             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 709             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 710             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 711             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 712             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 713             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 714             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 715             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 716             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 717             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 718             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 719             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 720             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 721             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 722             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 723             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 724             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 725             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 726             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 727             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 728
 729             /* Calculate squared distance and things based on it */
 730             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 731             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 732             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 733             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 734             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 735             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 736             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 737             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 738             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 739             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 740
 741             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 742             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 743             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 744             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 745             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 746             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 747             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 748             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 749             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 750
 751             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 752             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 753             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 754             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 755             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 756             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 757             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 758             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 759             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 760             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 761
 762             fjx0             = _fjsp_setzero_v2r8();
 763             fjy0             = _fjsp_setzero_v2r8();
 764             fjz0             = _fjsp_setzero_v2r8();
 765             fjx1             = _fjsp_setzero_v2r8();
 766             fjy1             = _fjsp_setzero_v2r8();
 767             fjz1             = _fjsp_setzero_v2r8();
 768             fjx2             = _fjsp_setzero_v2r8();
 769             fjy2             = _fjsp_setzero_v2r8();
 770             fjz2             = _fjsp_setzero_v2r8();
 771             fjx3             = _fjsp_setzero_v2r8();
 772             fjy3             = _fjsp_setzero_v2r8();
 773             fjz3             = _fjsp_setzero_v2r8();
 774
 775             /**************************
 776              * CALCULATE INTERACTIONS *
 777              **************************/
 778
 779             /* LENNARD-JONES DISPERSION/REPULSION */
 780
 781             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 782             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 783             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 784             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 785             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 786
 787             /* Update potential sum for this i atom from the interaction with this j atom. */
 788             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 789             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 790
 791             fscal            = fvdw;
 792
 793             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 794
 795             /* Update vectorial force */
 796             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 797             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 798             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 799
 800             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 801             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 802             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 809
 810             /* EWALD ELECTROSTATICS */
 811
 812             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 813             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 814             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 815             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 816             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 817
 818             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 819             ewtabD           = _fjsp_setzero_v2r8();
 820             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 821             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 822             ewtabFn          = _fjsp_setzero_v2r8();
 823             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 824             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 825             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 826             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
 827             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 828
 829             /* Update potential sum for this i atom from the interaction with this j atom. */
 830             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 831             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 832
 833             fscal            = felec;
 834
 835             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 836
 837             /* Update vectorial force */
 838             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 839             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 840             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 841
 842             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 843             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 844             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 851
 852             /* EWALD ELECTROSTATICS */
 853
 854             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 855             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 856             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 857             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 858             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 859
 860             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 861             ewtabD           = _fjsp_setzero_v2r8();
 862             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 863             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 864             ewtabFn          = _fjsp_setzero_v2r8();
 865             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 866             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 867             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 868             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
 869             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 870
 871             /* Update potential sum for this i atom from the interaction with this j atom. */
 872             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 873             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 874
 875             fscal            = felec;
 876
 877             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 878
 879             /* Update vectorial force */
 880             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 881             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 882             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 883
 884             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 885             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 886             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
 893
 894             /* EWALD ELECTROSTATICS */
 895
 896             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 897             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
 898             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 899             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 900             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 901
 902             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 903             ewtabD           = _fjsp_setzero_v2r8();
 904             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 905             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 906             ewtabFn          = _fjsp_setzero_v2r8();
 907             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 908             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 909             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 910             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(rinv13,velec));
 911             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
 912
 913             /* Update potential sum for this i atom from the interaction with this j atom. */
 914             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 915             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 916
 917             fscal            = felec;
 918
 919             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 920
 921             /* Update vectorial force */
 922             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 923             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 924             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 925
 926             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 927             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 928             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 935
 936             /* EWALD ELECTROSTATICS */
 937
 938             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 939             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 940             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 941             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 942             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 943
 944             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 945             ewtabD           = _fjsp_setzero_v2r8();
 946             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 947             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 948             ewtabFn          = _fjsp_setzero_v2r8();
 949             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 950             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 951             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 952             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
 953             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 954
 955             /* Update potential sum for this i atom from the interaction with this j atom. */
 956             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 957             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 958
 959             fscal            = felec;
 960
 961             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 962
 963             /* Update vectorial force */
 964             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 965             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 966             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 967
 968             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 969             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 970             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 971
 972             /**************************
 973              * CALCULATE INTERACTIONS *
 974              **************************/
 975
 976             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 977
 978             /* EWALD ELECTROSTATICS */
 979
 980             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 981             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 982             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 983             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 984             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 985
 986             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 987             ewtabD           = _fjsp_setzero_v2r8();
 988             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 989             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 990             ewtabFn          = _fjsp_setzero_v2r8();
 991             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 992             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 993             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 994             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
 995             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 996
 997             /* Update potential sum for this i atom from the interaction with this j atom. */
 998             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 999             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1000
1001             fscal            = felec;
1002
1003             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1004
1005             /* Update vectorial force */
1006             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1007             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1008             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1009
1010             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1011             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1012             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1019
1020             /* EWALD ELECTROSTATICS */
1021
1022             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1023             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
1024             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1025             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1026             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1027
1028             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1029             ewtabD           = _fjsp_setzero_v2r8();
1030             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1031             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1032             ewtabFn          = _fjsp_setzero_v2r8();
1033             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1034             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1035             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1036             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(rinv23,velec));
1037             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1041             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1046
1047             /* Update vectorial force */
1048             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1049             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1050             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1051
1052             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1053             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1054             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1061
1062             /* EWALD ELECTROSTATICS */
1063
1064             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1065             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
1066             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1067             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1068             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1069
1070             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1071             ewtabD           = _fjsp_setzero_v2r8();
1072             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1073             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1074             ewtabFn          = _fjsp_setzero_v2r8();
1075             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1076             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1077             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1078             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(rinv31,velec));
1079             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1080
1081             /* Update potential sum for this i atom from the interaction with this j atom. */
1082             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1083             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1084
1085             fscal            = felec;
1086
1087             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1088
1089             /* Update vectorial force */
1090             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1091             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1092             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1093
1094             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1095             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1096             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1103
1104             /* EWALD ELECTROSTATICS */
1105
1106             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1107             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
1108             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1109             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1110             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1111
1112             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1113             ewtabD           = _fjsp_setzero_v2r8();
1114             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1115             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1116             ewtabFn          = _fjsp_setzero_v2r8();
1117             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1118             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1119             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1120             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(rinv32,velec));
1121             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1122
1123             /* Update potential sum for this i atom from the interaction with this j atom. */
1124             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1125             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1126
1127             fscal            = felec;
1128
1129             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1130
1131             /* Update vectorial force */
1132             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1133             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1134             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1135
1136             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1137             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1138             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1145
1146             /* EWALD ELECTROSTATICS */
1147
1148             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1149             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
1150             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1151             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1152             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1153
1154             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1155             ewtabD           = _fjsp_setzero_v2r8();
1156             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1157             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1158             ewtabFn          = _fjsp_setzero_v2r8();
1159             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1160             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1161             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1162             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(rinv33,velec));
1163             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
1164
1165             /* Update potential sum for this i atom from the interaction with this j atom. */
1166             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1167             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1168
1169             fscal            = felec;
1170
1171             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1172
1173             /* Update vectorial force */
1174             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1175             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1176             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1177
1178             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1179             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1180             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1181
1182             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1183
1184             /* Inner loop uses 434 flops */
1185         }
1186
1187         /* End of innermost loop */
1188
1189         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1190                                               f+i_coord_offset,fshift+i_shift_offset);
1191
1192         ggid                        = gid[iidx];
1193         /* Update potential energies */
1194         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1195         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1196
1197         /* Increment number of inner iterations */
1198         inneriter                  += j_index_end - j_index_start;
1199
1200         /* Outer loop uses 26 flops */
1201     }
1202
1203     /* Increment number of outer iterations */
1204     outeriter        += nri;
1205
1206     /* Update outer/inner flops */
1207
1208     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*434);
1209 }
1210 /*
1211  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
1212  * Electrostatics interaction: Ewald
1213  * VdW interaction:            LennardJones
1214  * Geometry:                   Water4-Water4
1215  * Calculate force/pot:        Force
1216  */
1217 void
1218 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
1219                     (t_nblist                    * gmx_restrict       nlist,
1220                      rvec                        * gmx_restrict          xx,
1221                      rvec                        * gmx_restrict          ff,
1222                      t_forcerec                  * gmx_restrict          fr,
1223                      t_mdatoms                   * gmx_restrict     mdatoms,
1224                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1225                      t_nrnb                      * gmx_restrict        nrnb)
1226 {
1227     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1228      * just 0 for non-waters.
1229      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1230      * jnr indices corresponding to data put in the four positions in the SIMD register.
1231      */
1232     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1233     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1234     int              jnrA,jnrB;
1235     int              j_coord_offsetA,j_coord_offsetB;
1236     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1237     real             rcutoff_scalar;
1238     real             *shiftvec,*fshift,*x,*f;
1239     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1240     int              vdwioffset0;
1241     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1242     int              vdwioffset1;
1243     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1244     int              vdwioffset2;
1245     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1246     int              vdwioffset3;
1247     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1248     int              vdwjidx0A,vdwjidx0B;
1249     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1250     int              vdwjidx1A,vdwjidx1B;
1251     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1252     int              vdwjidx2A,vdwjidx2B;
1253     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1254     int              vdwjidx3A,vdwjidx3B;
1255     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1256     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1257     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1258     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1259     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1260     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1261     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1262     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1263     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1264     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1265     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1266     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1267     real             *charge;
1268     int              nvdwtype;
1269     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1270     int              *vdwtype;
1271     real             *vdwparam;
1272     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1273     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1274     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1275     real             *ewtab;
1276     _fjsp_v2r8       itab_tmp;
1277     _fjsp_v2r8       dummy_mask,cutoff_mask;
1278     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1279     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1280     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1281
1282     x                = xx[0];
1283     f                = ff[0];
1284
1285     nri              = nlist->nri;
1286     iinr             = nlist->iinr;
1287     jindex           = nlist->jindex;
1288     jjnr             = nlist->jjnr;
1289     shiftidx         = nlist->shift;
1290     gid              = nlist->gid;
1291     shiftvec         = fr->shift_vec[0];
1292     fshift           = fr->fshift[0];
1293     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1294     charge           = mdatoms->chargeA;
1295     nvdwtype         = fr->ntype;
1296     vdwparam         = fr->nbfp;
1297     vdwtype          = mdatoms->typeA;
1298
1299     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1300     ewtab            = fr->ic->tabq_coul_F;
1301     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1302     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1303
1304     /* Setup water-specific parameters */
1305     inr              = nlist->iinr[0];
1306     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1307     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1308     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1309     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1310
1311     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1312     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1313     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1314     vdwjidx0A        = 2*vdwtype[inr+0];
1315     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1316     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1317     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1318     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1319     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1320     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1321     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1322     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1323     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1324     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1325     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1326
1327     /* Avoid stupid compiler warnings */
1328     jnrA = jnrB = 0;
1329     j_coord_offsetA = 0;
1330     j_coord_offsetB = 0;
1331
1332     outeriter        = 0;
1333     inneriter        = 0;
1334
1335     /* Start outer loop over neighborlists */
1336     for(iidx=0; iidx<nri; iidx++)
1337     {
1338         /* Load shift vector for this list */
1339         i_shift_offset   = DIM*shiftidx[iidx];
1340
1341         /* Load limits for loop over neighbors */
1342         j_index_start    = jindex[iidx];
1343         j_index_end      = jindex[iidx+1];
1344
1345         /* Get outer coordinate index */
1346         inr              = iinr[iidx];
1347         i_coord_offset   = DIM*inr;
1348
1349         /* Load i particle coords and add shift vector */
1350         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1351                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1352
1353         fix0             = _fjsp_setzero_v2r8();
1354         fiy0             = _fjsp_setzero_v2r8();
1355         fiz0             = _fjsp_setzero_v2r8();
1356         fix1             = _fjsp_setzero_v2r8();
1357         fiy1             = _fjsp_setzero_v2r8();
1358         fiz1             = _fjsp_setzero_v2r8();
1359         fix2             = _fjsp_setzero_v2r8();
1360         fiy2             = _fjsp_setzero_v2r8();
1361         fiz2             = _fjsp_setzero_v2r8();
1362         fix3             = _fjsp_setzero_v2r8();
1363         fiy3             = _fjsp_setzero_v2r8();
1364         fiz3             = _fjsp_setzero_v2r8();
1365
1366         /* Start inner kernel loop */
1367         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1368         {
1369
1370             /* Get j neighbor index, and coordinate index */
1371             jnrA             = jjnr[jidx];
1372             jnrB             = jjnr[jidx+1];
1373             j_coord_offsetA  = DIM*jnrA;
1374             j_coord_offsetB  = DIM*jnrB;
1375
1376             /* load j atom coordinates */
1377             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1378                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1379                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1380
1381             /* Calculate displacement vector */
1382             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1383             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1384             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1385             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1386             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1387             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1388             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1389             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1390             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1391             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1392             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1393             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1394             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1395             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1396             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1397             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1398             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1399             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1400             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1401             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1402             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1403             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1404             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1405             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1406             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1407             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1408             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1409             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1410             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1411             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1412
1413             /* Calculate squared distance and things based on it */
1414             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1415             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1416             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1417             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1418             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1419             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1420             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1421             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1422             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1423             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1424
1425             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1426             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1427             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1428             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1429             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1430             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1431             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1432             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1433             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1434
1435             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1436             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1437             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1438             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1439             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1440             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1441             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1442             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1443             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1444             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1445
1446             fjx0             = _fjsp_setzero_v2r8();
1447             fjy0             = _fjsp_setzero_v2r8();
1448             fjz0             = _fjsp_setzero_v2r8();
1449             fjx1             = _fjsp_setzero_v2r8();
1450             fjy1             = _fjsp_setzero_v2r8();
1451             fjz1             = _fjsp_setzero_v2r8();
1452             fjx2             = _fjsp_setzero_v2r8();
1453             fjy2             = _fjsp_setzero_v2r8();
1454             fjz2             = _fjsp_setzero_v2r8();
1455             fjx3             = _fjsp_setzero_v2r8();
1456             fjy3             = _fjsp_setzero_v2r8();
1457             fjz3             = _fjsp_setzero_v2r8();
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             /* LENNARD-JONES DISPERSION/REPULSION */
1464
1465             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1466             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1467
1468             fscal            = fvdw;
1469
1470             /* Update vectorial force */
1471             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1472             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1473             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1474
1475             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1476             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1477             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1478
1479             /**************************
1480              * CALCULATE INTERACTIONS *
1481              **************************/
1482
1483             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1484
1485             /* EWALD ELECTROSTATICS */
1486
1487             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1488             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1489             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1490             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1491             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1492
1493             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1494                                          &ewtabF,&ewtabFn);
1495             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1496             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1497
1498             fscal            = felec;
1499
1500             /* Update vectorial force */
1501             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1502             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1503             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1504
1505             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1506             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1507             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1514
1515             /* EWALD ELECTROSTATICS */
1516
1517             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1518             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1519             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1520             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1521             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1522
1523             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1524                                          &ewtabF,&ewtabFn);
1525             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1526             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1527
1528             fscal            = felec;
1529
1530             /* Update vectorial force */
1531             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1532             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1533             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1534
1535             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1536             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1537             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1538
1539             /**************************
1540              * CALCULATE INTERACTIONS *
1541              **************************/
1542
1543             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1544
1545             /* EWALD ELECTROSTATICS */
1546
1547             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1548             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
1549             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1550             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1551             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1552
1553             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1554                                          &ewtabF,&ewtabFn);
1555             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1556             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1557
1558             fscal            = felec;
1559
1560             /* Update vectorial force */
1561             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1562             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1563             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1564
1565             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1566             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1567             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1568
1569             /**************************
1570              * CALCULATE INTERACTIONS *
1571              **************************/
1572
1573             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1574
1575             /* EWALD ELECTROSTATICS */
1576
1577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1578             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1579             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1580             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1581             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1582
1583             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1584                                          &ewtabF,&ewtabFn);
1585             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1586             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1587
1588             fscal            = felec;
1589
1590             /* Update vectorial force */
1591             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1592             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1593             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1594
1595             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1596             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1597             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1598
1599             /**************************
1600              * CALCULATE INTERACTIONS *
1601              **************************/
1602
1603             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1604
1605             /* EWALD ELECTROSTATICS */
1606
1607             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1608             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1609             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1610             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1611             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1612
1613             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1614                                          &ewtabF,&ewtabFn);
1615             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1616             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1617
1618             fscal            = felec;
1619
1620             /* Update vectorial force */
1621             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1622             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1623             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1624
1625             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1626             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1627             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1628
1629             /**************************
1630              * CALCULATE INTERACTIONS *
1631              **************************/
1632
1633             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
1634
1635             /* EWALD ELECTROSTATICS */
1636
1637             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1638             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
1639             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1640             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1641             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1642
1643             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1644                                          &ewtabF,&ewtabFn);
1645             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1646             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
1647
1648             fscal            = felec;
1649
1650             /* Update vectorial force */
1651             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1652             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1653             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1654
1655             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1656             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1657             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1658
1659             /**************************
1660              * CALCULATE INTERACTIONS *
1661              **************************/
1662
1663             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
1664
1665             /* EWALD ELECTROSTATICS */
1666
1667             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1668             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
1669             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1670             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1671             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1672
1673             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1674                                          &ewtabF,&ewtabFn);
1675             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1676             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
1677
1678             fscal            = felec;
1679
1680             /* Update vectorial force */
1681             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1682             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1683             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1684
1685             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1686             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1687             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1688
1689             /**************************
1690              * CALCULATE INTERACTIONS *
1691              **************************/
1692
1693             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
1694
1695             /* EWALD ELECTROSTATICS */
1696
1697             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1698             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
1699             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1700             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1701             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1702
1703             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1704                                          &ewtabF,&ewtabFn);
1705             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1706             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
1707
1708             fscal            = felec;
1709
1710             /* Update vectorial force */
1711             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1712             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1713             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1714
1715             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1716             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1717             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1718
1719             /**************************
1720              * CALCULATE INTERACTIONS *
1721              **************************/
1722
1723             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
1724
1725             /* EWALD ELECTROSTATICS */
1726
1727             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1728             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
1729             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1730             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1731             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1732
1733             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1734                                          &ewtabF,&ewtabFn);
1735             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1736             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
1737
1738             fscal            = felec;
1739
1740             /* Update vectorial force */
1741             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1742             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1743             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1744
1745             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1746             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1747             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1748
1749             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);
1750
1751             /* Inner loop uses 384 flops */
1752         }
1753
1754         if(jidx<j_index_end)
1755         {
1756
1757             jnrA             = jjnr[jidx];
1758             j_coord_offsetA  = DIM*jnrA;
1759
1760             /* load j atom coordinates */
1761             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1762                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1763                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1764
1765             /* Calculate displacement vector */
1766             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1767             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1768             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1769             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1770             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1771             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1772             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1773             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1774             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1775             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1776             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1777             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1778             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1779             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1780             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1781             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1782             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1783             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1784             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1785             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1786             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1787             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1788             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1789             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1790             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1791             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1792             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1793             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1794             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1795             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1796
1797             /* Calculate squared distance and things based on it */
1798             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1799             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1800             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1801             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1802             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1803             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1804             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1805             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1806             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1807             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1808
1809             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1810             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1811             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1812             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1813             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1814             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1815             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1816             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1817             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1818
1819             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1820             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1821             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1822             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1823             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1824             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1825             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1826             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1827             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1828             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1829
1830             fjx0             = _fjsp_setzero_v2r8();
1831             fjy0             = _fjsp_setzero_v2r8();
1832             fjz0             = _fjsp_setzero_v2r8();
1833             fjx1             = _fjsp_setzero_v2r8();
1834             fjy1             = _fjsp_setzero_v2r8();
1835             fjz1             = _fjsp_setzero_v2r8();
1836             fjx2             = _fjsp_setzero_v2r8();
1837             fjy2             = _fjsp_setzero_v2r8();
1838             fjz2             = _fjsp_setzero_v2r8();
1839             fjx3             = _fjsp_setzero_v2r8();
1840             fjy3             = _fjsp_setzero_v2r8();
1841             fjz3             = _fjsp_setzero_v2r8();
1842
1843             /**************************
1844              * CALCULATE INTERACTIONS *
1845              **************************/
1846
1847             /* LENNARD-JONES DISPERSION/REPULSION */
1848
1849             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1850             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1851
1852             fscal            = fvdw;
1853
1854             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1855
1856             /* Update vectorial force */
1857             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1858             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1859             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1860
1861             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1862             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1863             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1864
1865             /**************************
1866              * CALCULATE INTERACTIONS *
1867              **************************/
1868
1869             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1870
1871             /* EWALD ELECTROSTATICS */
1872
1873             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1874             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1875             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1876             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1877             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1878
1879             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1880             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1881             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1882
1883             fscal            = felec;
1884
1885             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1886
1887             /* Update vectorial force */
1888             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1889             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1890             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1891
1892             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1893             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1894             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1895
1896             /**************************
1897              * CALCULATE INTERACTIONS *
1898              **************************/
1899
1900             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1901
1902             /* EWALD ELECTROSTATICS */
1903
1904             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1905             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1906             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1907             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1908             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1909
1910             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1911             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1912             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1913
1914             fscal            = felec;
1915
1916             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1917
1918             /* Update vectorial force */
1919             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1920             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1921             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1922
1923             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1924             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1925             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1926
1927             /**************************
1928              * CALCULATE INTERACTIONS *
1929              **************************/
1930
1931             r13              = _fjsp_mul_v2r8(rsq13,rinv13);
1932
1933             /* EWALD ELECTROSTATICS */
1934
1935             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1936             ewrt             = _fjsp_mul_v2r8(r13,ewtabscale);
1937             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1938             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1939             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1940
1941             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1942             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1943             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq13,rinv13),_fjsp_sub_v2r8(rinvsq13,felec));
1944
1945             fscal            = felec;
1946
1947             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1948
1949             /* Update vectorial force */
1950             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1951             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1952             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1953
1954             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1955             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1956             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1957
1958             /**************************
1959              * CALCULATE INTERACTIONS *
1960              **************************/
1961
1962             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1963
1964             /* EWALD ELECTROSTATICS */
1965
1966             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1967             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1968             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1969             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1970             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1971
1972             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1973             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1974             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1975
1976             fscal            = felec;
1977
1978             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1979
1980             /* Update vectorial force */
1981             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1982             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1983             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1984
1985             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1986             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1987             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1988
1989             /**************************
1990              * CALCULATE INTERACTIONS *
1991              **************************/
1992
1993             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1994
1995             /* EWALD ELECTROSTATICS */
1996
1997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1998             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1999             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2000             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2001             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2002
2003             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2004             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2005             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2006
2007             fscal            = felec;
2008
2009             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2010
2011             /* Update vectorial force */
2012             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2013             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2014             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2015
2016             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2017             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2018             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2019
2020             /**************************
2021              * CALCULATE INTERACTIONS *
2022              **************************/
2023
2024             r23              = _fjsp_mul_v2r8(rsq23,rinv23);
2025
2026             /* EWALD ELECTROSTATICS */
2027
2028             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2029             ewrt             = _fjsp_mul_v2r8(r23,ewtabscale);
2030             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2031             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2032             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2033
2034             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2035             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2036             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq23,rinv23),_fjsp_sub_v2r8(rinvsq23,felec));
2037
2038             fscal            = felec;
2039
2040             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2041
2042             /* Update vectorial force */
2043             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
2044             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
2045             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
2046
2047             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
2048             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
2049             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
2050
2051             /**************************
2052              * CALCULATE INTERACTIONS *
2053              **************************/
2054
2055             r31              = _fjsp_mul_v2r8(rsq31,rinv31);
2056
2057             /* EWALD ELECTROSTATICS */
2058
2059             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2060             ewrt             = _fjsp_mul_v2r8(r31,ewtabscale);
2061             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2062             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2063             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2064
2065             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2066             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2067             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq31,rinv31),_fjsp_sub_v2r8(rinvsq31,felec));
2068
2069             fscal            = felec;
2070
2071             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2072
2073             /* Update vectorial force */
2074             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
2075             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
2076             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
2077
2078             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
2079             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
2080             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
2081
2082             /**************************
2083              * CALCULATE INTERACTIONS *
2084              **************************/
2085
2086             r32              = _fjsp_mul_v2r8(rsq32,rinv32);
2087
2088             /* EWALD ELECTROSTATICS */
2089
2090             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2091             ewrt             = _fjsp_mul_v2r8(r32,ewtabscale);
2092             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2093             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2094             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2095
2096             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2097             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2098             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq32,rinv32),_fjsp_sub_v2r8(rinvsq32,felec));
2099
2100             fscal            = felec;
2101
2102             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2103
2104             /* Update vectorial force */
2105             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
2106             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
2107             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
2108
2109             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
2110             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
2111             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
2112
2113             /**************************
2114              * CALCULATE INTERACTIONS *
2115              **************************/
2116
2117             r33              = _fjsp_mul_v2r8(rsq33,rinv33);
2118
2119             /* EWALD ELECTROSTATICS */
2120
2121             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2122             ewrt             = _fjsp_mul_v2r8(r33,ewtabscale);
2123             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2124             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2125             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2126
2127             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2128             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2129             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq33,rinv33),_fjsp_sub_v2r8(rinvsq33,felec));
2130
2131             fscal            = felec;
2132
2133             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2134
2135             /* Update vectorial force */
2136             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
2137             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
2138             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
2139
2140             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
2141             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
2142             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
2143
2144             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2145
2146             /* Inner loop uses 384 flops */
2147         }
2148
2149         /* End of innermost loop */
2150
2151         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2152                                               f+i_coord_offset,fshift+i_shift_offset);
2153
2154         /* Increment number of inner iterations */
2155         inneriter                  += j_index_end - j_index_start;
2156
2157         /* Outer loop uses 24 flops */
2158     }
2159
2160     /* Increment number of outer iterations */
2161     outeriter        += nri;
2162
2163     /* Update outer/inner flops */
2164
2165     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);
2166 }