src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_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              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  95     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  96     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 100     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 109     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 110     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 111     real             *ewtab;
 112     _fjsp_v2r8       itab_tmp;
 113     _fjsp_v2r8       dummy_mask,cutoff_mask;
 114     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 115     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 116     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 138     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 143     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 144     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 148     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 149     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 152     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 155     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 156     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 157     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 158     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 159     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 160     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 161     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 162
 163     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 164     rcutoff_scalar   = fr->rcoulomb;
 165     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 166     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 167
 168     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 169     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 170
 171     /* Avoid stupid compiler warnings */
 172     jnrA = jnrB = 0;
 173     j_coord_offsetA = 0;
 174     j_coord_offsetB = 0;
 175
 176     outeriter        = 0;
 177     inneriter        = 0;
 178
 179     /* Start outer loop over neighborlists */
 180     for(iidx=0; iidx<nri; iidx++)
 181     {
 182         /* Load shift vector for this list */
 183         i_shift_offset   = DIM*shiftidx[iidx];
 184
 185         /* Load limits for loop over neighbors */
 186         j_index_start    = jindex[iidx];
 187         j_index_end      = jindex[iidx+1];
 188
 189         /* Get outer coordinate index */
 190         inr              = iinr[iidx];
 191         i_coord_offset   = DIM*inr;
 192
 193         /* Load i particle coords and add shift vector */
 194         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 195                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 196
 197         fix0             = _fjsp_setzero_v2r8();
 198         fiy0             = _fjsp_setzero_v2r8();
 199         fiz0             = _fjsp_setzero_v2r8();
 200         fix1             = _fjsp_setzero_v2r8();
 201         fiy1             = _fjsp_setzero_v2r8();
 202         fiz1             = _fjsp_setzero_v2r8();
 203         fix2             = _fjsp_setzero_v2r8();
 204         fiy2             = _fjsp_setzero_v2r8();
 205         fiz2             = _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_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 224
 225             /* Calculate displacement vector */
 226             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 227             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 228             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 229             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 230             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 231             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 232             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 233             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 234             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 235             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 236             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 237             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 238             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 239             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 240             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 241             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 242             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 243             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 244             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 245             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 246             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 247             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 248             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 249             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 250             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 251             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 252             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 256             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 257             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 258             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 259             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 260             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 261             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 262             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 263             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 264
 265             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 266             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 267             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 268             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 269             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 270             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 271             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 272             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 273             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 274
 275             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 276             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 277             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 278             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 279             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 280             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 281             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 282             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 283             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 284
 285             fjx0             = _fjsp_setzero_v2r8();
 286             fjy0             = _fjsp_setzero_v2r8();
 287             fjz0             = _fjsp_setzero_v2r8();
 288             fjx1             = _fjsp_setzero_v2r8();
 289             fjy1             = _fjsp_setzero_v2r8();
 290             fjz1             = _fjsp_setzero_v2r8();
 291             fjx2             = _fjsp_setzero_v2r8();
 292             fjy2             = _fjsp_setzero_v2r8();
 293             fjz2             = _fjsp_setzero_v2r8();
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 300             {
 301
 302             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 303
 304             /* EWALD ELECTROSTATICS */
 305
 306             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 307             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 308             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 309             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 310             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 311
 312             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 313             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 314             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 315             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 316             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 317             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 318             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 319             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 320             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 321             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 322
 323             /* LENNARD-JONES DISPERSION/REPULSION */
 324
 325             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 326             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 327             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 328             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 329                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 330             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 331
 332             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 333
 334             /* Update potential sum for this i atom from the interaction with this j atom. */
 335             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 336             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 337             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 338             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 339
 340             fscal            = _fjsp_add_v2r8(felec,fvdw);
 341
 342             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 343
 344             /* Update vectorial force */
 345             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 346             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 347             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 348
 349             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 350             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 351             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 352
 353             }
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 360             {
 361
 362             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 363
 364             /* EWALD ELECTROSTATICS */
 365
 366             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 367             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 368             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 369             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 370             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 371
 372             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 373             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 374             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 375             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 376             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 377             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 378             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 379             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 380             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 381             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 382
 383             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 387             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 392
 393             /* Update vectorial force */
 394             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 395             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 396             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 397
 398             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 399             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 400             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 401
 402             }
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 409             {
 410
 411             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 412
 413             /* EWALD ELECTROSTATICS */
 414
 415             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 416             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 417             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 418             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 419             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 420
 421             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 422             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 423             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 424             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 425             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 426             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 427             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 428             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 429             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
 430             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 431
 432             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 436             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 437
 438             fscal            = felec;
 439
 440             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 441
 442             /* Update vectorial force */
 443             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 444             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 445             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 446
 447             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 448             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 449             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 450
 451             }
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 458             {
 459
 460             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 466             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 467             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 468             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 469
 470             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 471             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 472             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 473             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 474             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 475             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 476             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 477             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 478             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 479             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 480
 481             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 485             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 490
 491             /* Update vectorial force */
 492             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 493             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 494             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 495
 496             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 497             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 498             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 499
 500             }
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 507             {
 508
 509             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 510
 511             /* EWALD ELECTROSTATICS */
 512
 513             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 514             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 515             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 516             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 517             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 518
 519             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 520             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 521             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 522             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 523             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 524             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 525             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 526             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 527             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
 528             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 529
 530             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 531
 532             /* Update potential sum for this i atom from the interaction with this j atom. */
 533             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 534             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 535
 536             fscal            = felec;
 537
 538             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 539
 540             /* Update vectorial force */
 541             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 542             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 543             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 544
 545             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 546             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 547             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 548
 549             }
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 556             {
 557
 558             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 559
 560             /* EWALD ELECTROSTATICS */
 561
 562             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 563             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 564             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 565             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 566             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 567
 568             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 569             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 570             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 571             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 572             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 573             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 574             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 575             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 576             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
 577             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 578
 579             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 580
 581             /* Update potential sum for this i atom from the interaction with this j atom. */
 582             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 583             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 584
 585             fscal            = felec;
 586
 587             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 588
 589             /* Update vectorial force */
 590             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 591             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 592             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 593
 594             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 595             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 596             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 597
 598             }
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 605             {
 606
 607             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = _fjsp_mul_v2r8(r20,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(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 626             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 627
 628             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 632             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 637
 638             /* Update vectorial force */
 639             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 640             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 641             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 642
 643             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 644             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 645             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 646
 647             }
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 654             {
 655
 656             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 657
 658             /* EWALD ELECTROSTATICS */
 659
 660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 661             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 662             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 663             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 664             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 665
 666             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 667             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 668             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 669             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 670             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 671             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 672             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 673             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 674             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
 675             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 676
 677             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 678
 679             /* Update potential sum for this i atom from the interaction with this j atom. */
 680             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 681             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 682
 683             fscal            = felec;
 684
 685             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 686
 687             /* Update vectorial force */
 688             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 689             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 690             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 691
 692             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 693             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 694             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 695
 696             }
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 703             {
 704
 705             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 706
 707             /* EWALD ELECTROSTATICS */
 708
 709             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 710             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 711             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 712             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 713             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 714
 715             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 716             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 717             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 718             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 719             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 720             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 721             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 722             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 723             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
 724             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 725
 726             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 727
 728             /* Update potential sum for this i atom from the interaction with this j atom. */
 729             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 730             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 731
 732             fscal            = felec;
 733
 734             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 735
 736             /* Update vectorial force */
 737             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 738             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 739             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 740
 741             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 742             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 743             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 744
 745             }
 746
 747             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 748
 749             /* Inner loop uses 459 flops */
 750         }
 751
 752         if(jidx<j_index_end)
 753         {
 754
 755             jnrA             = jjnr[jidx];
 756             j_coord_offsetA  = DIM*jnrA;
 757
 758             /* load j atom coordinates */
 759             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 760                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 761
 762             /* Calculate displacement vector */
 763             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 764             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 765             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 766             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 767             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 768             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 769             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 770             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 771             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 772             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 773             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 774             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 775             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 776             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 777             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 778             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 779             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 780             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 781             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 782             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 783             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 784             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 785             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 786             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 787             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 788             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 789             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 790
 791             /* Calculate squared distance and things based on it */
 792             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 793             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 794             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 795             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 796             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 797             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 798             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 799             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 800             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 801
 802             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 803             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 804             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 805             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 806             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 807             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 808             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 809             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 810             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 811
 812             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 813             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 814             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 815             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 816             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 817             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 818             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 819             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 820             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 821
 822             fjx0             = _fjsp_setzero_v2r8();
 823             fjy0             = _fjsp_setzero_v2r8();
 824             fjz0             = _fjsp_setzero_v2r8();
 825             fjx1             = _fjsp_setzero_v2r8();
 826             fjy1             = _fjsp_setzero_v2r8();
 827             fjz1             = _fjsp_setzero_v2r8();
 828             fjx2             = _fjsp_setzero_v2r8();
 829             fjy2             = _fjsp_setzero_v2r8();
 830             fjz2             = _fjsp_setzero_v2r8();
 831
 832             /**************************
 833              * CALCULATE INTERACTIONS *
 834              **************************/
 835
 836             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 837             {
 838
 839             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 840
 841             /* EWALD ELECTROSTATICS */
 842
 843             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 844             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 845             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 846             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 847             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 848
 849             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 850             ewtabD           = _fjsp_setzero_v2r8();
 851             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 852             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 853             ewtabFn          = _fjsp_setzero_v2r8();
 854             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 855             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 856             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 857             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 858             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 859
 860             /* LENNARD-JONES DISPERSION/REPULSION */
 861
 862             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 863             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 864             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 865             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 866                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 867             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 868
 869             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 870
 871             /* Update potential sum for this i atom from the interaction with this j atom. */
 872             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 873             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 874             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 875             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 876             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 877             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 878
 879             fscal            = _fjsp_add_v2r8(felec,fvdw);
 880
 881             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 882
 883             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 884
 885             /* Update vectorial force */
 886             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 887             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 888             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 889
 890             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 891             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 892             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 901             {
 902
 903             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 904
 905             /* EWALD ELECTROSTATICS */
 906
 907             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 908             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 909             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 910             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 911             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 912
 913             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 914             ewtabD           = _fjsp_setzero_v2r8();
 915             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 916             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 917             ewtabFn          = _fjsp_setzero_v2r8();
 918             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 919             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 920             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 921             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 922             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 923
 924             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 925
 926             /* Update potential sum for this i atom from the interaction with this j atom. */
 927             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 928             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 929             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 930
 931             fscal            = felec;
 932
 933             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 934
 935             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 936
 937             /* Update vectorial force */
 938             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 939             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 940             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 941
 942             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 943             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 944             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 945
 946             }
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 953             {
 954
 955             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 956
 957             /* EWALD ELECTROSTATICS */
 958
 959             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 960             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 961             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 962             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 963             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 964
 965             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 966             ewtabD           = _fjsp_setzero_v2r8();
 967             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 968             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 969             ewtabFn          = _fjsp_setzero_v2r8();
 970             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 971             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 972             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 973             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
 974             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 975
 976             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 977
 978             /* Update potential sum for this i atom from the interaction with this j atom. */
 979             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 980             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 981             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 986
 987             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 988
 989             /* Update vectorial force */
 990             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 991             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 992             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 993
 994             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 995             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 996             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 997
 998             }
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1005             {
1006
1007             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1013             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1014             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1015             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1016
1017             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1018             ewtabD           = _fjsp_setzero_v2r8();
1019             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1020             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1021             ewtabFn          = _fjsp_setzero_v2r8();
1022             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1023             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1024             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1025             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
1026             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1027
1028             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1029
1030             /* Update potential sum for this i atom from the interaction with this j atom. */
1031             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1032             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1033             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1034
1035             fscal            = felec;
1036
1037             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1038
1039             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1040
1041             /* Update vectorial force */
1042             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1043             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1044             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1045
1046             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1047             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1048             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1049
1050             }
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1057             {
1058
1059             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1060
1061             /* EWALD ELECTROSTATICS */
1062
1063             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1065             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1066             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1067             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1068
1069             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1070             ewtabD           = _fjsp_setzero_v2r8();
1071             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1072             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1073             ewtabFn          = _fjsp_setzero_v2r8();
1074             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1075             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1076             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1077             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
1078             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1079
1080             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1081
1082             /* Update potential sum for this i atom from the interaction with this j atom. */
1083             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1084             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1085             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1086
1087             fscal            = felec;
1088
1089             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1090
1091             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1092
1093             /* Update vectorial force */
1094             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1095             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1096             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1097
1098             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1099             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1100             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1101
1102             }
1103
1104             /**************************
1105              * CALCULATE INTERACTIONS *
1106              **************************/
1107
1108             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1109             {
1110
1111             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1117             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1118             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1119             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1120
1121             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1122             ewtabD           = _fjsp_setzero_v2r8();
1123             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1124             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1125             ewtabFn          = _fjsp_setzero_v2r8();
1126             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1127             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1128             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1129             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1130             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1131
1132             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1133
1134             /* Update potential sum for this i atom from the interaction with this j atom. */
1135             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1136             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1137             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1138
1139             fscal            = felec;
1140
1141             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1142
1143             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1144
1145             /* Update vectorial force */
1146             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1147             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1148             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1149
1150             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1151             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1152             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1153
1154             }
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1161             {
1162
1163             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1164
1165             /* EWALD ELECTROSTATICS */
1166
1167             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1169             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1170             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1171             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1172
1173             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1174             ewtabD           = _fjsp_setzero_v2r8();
1175             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1176             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1177             ewtabFn          = _fjsp_setzero_v2r8();
1178             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1179             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1180             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1181             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
1182             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1183
1184             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1185
1186             /* Update potential sum for this i atom from the interaction with this j atom. */
1187             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1188             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1189             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1190
1191             fscal            = felec;
1192
1193             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1194
1195             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1196
1197             /* Update vectorial force */
1198             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1199             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1200             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1201
1202             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1203             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1204             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1205
1206             }
1207
1208             /**************************
1209              * CALCULATE INTERACTIONS *
1210              **************************/
1211
1212             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1213             {
1214
1215             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1216
1217             /* EWALD ELECTROSTATICS */
1218
1219             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1220             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1221             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1222             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1223             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1224
1225             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1226             ewtabD           = _fjsp_setzero_v2r8();
1227             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1228             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1229             ewtabFn          = _fjsp_setzero_v2r8();
1230             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1231             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1232             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1233             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1234             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1235
1236             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1237
1238             /* Update potential sum for this i atom from the interaction with this j atom. */
1239             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1240             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1241             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1242
1243             fscal            = felec;
1244
1245             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1246
1247             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1248
1249             /* Update vectorial force */
1250             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1251             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1252             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1253
1254             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1255             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1256             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1257
1258             }
1259
1260             /**************************
1261              * CALCULATE INTERACTIONS *
1262              **************************/
1263
1264             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1265             {
1266
1267             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1268
1269             /* EWALD ELECTROSTATICS */
1270
1271             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1272             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1273             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1274             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1275             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1276
1277             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1278             ewtabD           = _fjsp_setzero_v2r8();
1279             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1280             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1281             ewtabFn          = _fjsp_setzero_v2r8();
1282             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1283             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1284             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1285             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1286             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1287
1288             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1289
1290             /* Update potential sum for this i atom from the interaction with this j atom. */
1291             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1292             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1293             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1294
1295             fscal            = felec;
1296
1297             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1298
1299             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1300
1301             /* Update vectorial force */
1302             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1303             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1304             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1305
1306             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1307             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1308             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1309
1310             }
1311
1312             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1313
1314             /* Inner loop uses 459 flops */
1315         }
1316
1317         /* End of innermost loop */
1318
1319         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1320                                               f+i_coord_offset,fshift+i_shift_offset);
1321
1322         ggid                        = gid[iidx];
1323         /* Update potential energies */
1324         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1325         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1326
1327         /* Increment number of inner iterations */
1328         inneriter                  += j_index_end - j_index_start;
1329
1330         /* Outer loop uses 20 flops */
1331     }
1332
1333     /* Increment number of outer iterations */
1334     outeriter        += nri;
1335
1336     /* Update outer/inner flops */
1337
1338     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459);
1339 }
1340 /*
1341  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1342  * Electrostatics interaction: Ewald
1343  * VdW interaction:            LennardJones
1344  * Geometry:                   Water3-Water3
1345  * Calculate force/pot:        Force
1346  */
1347 void
1348 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1349                     (t_nblist                    * gmx_restrict       nlist,
1350                      rvec                        * gmx_restrict          xx,
1351                      rvec                        * gmx_restrict          ff,
1352                      t_forcerec                  * gmx_restrict          fr,
1353                      t_mdatoms                   * gmx_restrict     mdatoms,
1354                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1355                      t_nrnb                      * gmx_restrict        nrnb)
1356 {
1357     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1358      * just 0 for non-waters.
1359      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1360      * jnr indices corresponding to data put in the four positions in the SIMD register.
1361      */
1362     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1363     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1364     int              jnrA,jnrB;
1365     int              j_coord_offsetA,j_coord_offsetB;
1366     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1367     real             rcutoff_scalar;
1368     real             *shiftvec,*fshift,*x,*f;
1369     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1370     int              vdwioffset0;
1371     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1372     int              vdwioffset1;
1373     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1374     int              vdwioffset2;
1375     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1376     int              vdwjidx0A,vdwjidx0B;
1377     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1378     int              vdwjidx1A,vdwjidx1B;
1379     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1380     int              vdwjidx2A,vdwjidx2B;
1381     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1382     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1383     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1384     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1385     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1386     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1387     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1388     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1389     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1390     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1391     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1392     real             *charge;
1393     int              nvdwtype;
1394     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1395     int              *vdwtype;
1396     real             *vdwparam;
1397     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1398     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1399     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1400     real             *ewtab;
1401     _fjsp_v2r8       itab_tmp;
1402     _fjsp_v2r8       dummy_mask,cutoff_mask;
1403     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1404     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1405     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1406
1407     x                = xx[0];
1408     f                = ff[0];
1409
1410     nri              = nlist->nri;
1411     iinr             = nlist->iinr;
1412     jindex           = nlist->jindex;
1413     jjnr             = nlist->jjnr;
1414     shiftidx         = nlist->shift;
1415     gid              = nlist->gid;
1416     shiftvec         = fr->shift_vec[0];
1417     fshift           = fr->fshift[0];
1418     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1419     charge           = mdatoms->chargeA;
1420     nvdwtype         = fr->ntype;
1421     vdwparam         = fr->nbfp;
1422     vdwtype          = mdatoms->typeA;
1423
1424     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1425     ewtab            = fr->ic->tabq_coul_F;
1426     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1427     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1428
1429     /* Setup water-specific parameters */
1430     inr              = nlist->iinr[0];
1431     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1432     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1433     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1434     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1435
1436     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1437     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1438     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1439     vdwjidx0A        = 2*vdwtype[inr+0];
1440     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1441     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1442     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1443     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1444     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1445     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1446     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1447     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1448     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1449     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1450     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1451
1452     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1453     rcutoff_scalar   = fr->rcoulomb;
1454     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1455     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1456
1457     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1458     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
1459
1460     /* Avoid stupid compiler warnings */
1461     jnrA = jnrB = 0;
1462     j_coord_offsetA = 0;
1463     j_coord_offsetB = 0;
1464
1465     outeriter        = 0;
1466     inneriter        = 0;
1467
1468     /* Start outer loop over neighborlists */
1469     for(iidx=0; iidx<nri; iidx++)
1470     {
1471         /* Load shift vector for this list */
1472         i_shift_offset   = DIM*shiftidx[iidx];
1473
1474         /* Load limits for loop over neighbors */
1475         j_index_start    = jindex[iidx];
1476         j_index_end      = jindex[iidx+1];
1477
1478         /* Get outer coordinate index */
1479         inr              = iinr[iidx];
1480         i_coord_offset   = DIM*inr;
1481
1482         /* Load i particle coords and add shift vector */
1483         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1484                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1485
1486         fix0             = _fjsp_setzero_v2r8();
1487         fiy0             = _fjsp_setzero_v2r8();
1488         fiz0             = _fjsp_setzero_v2r8();
1489         fix1             = _fjsp_setzero_v2r8();
1490         fiy1             = _fjsp_setzero_v2r8();
1491         fiz1             = _fjsp_setzero_v2r8();
1492         fix2             = _fjsp_setzero_v2r8();
1493         fiy2             = _fjsp_setzero_v2r8();
1494         fiz2             = _fjsp_setzero_v2r8();
1495
1496         /* Start inner kernel loop */
1497         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1498         {
1499
1500             /* Get j neighbor index, and coordinate index */
1501             jnrA             = jjnr[jidx];
1502             jnrB             = jjnr[jidx+1];
1503             j_coord_offsetA  = DIM*jnrA;
1504             j_coord_offsetB  = DIM*jnrB;
1505
1506             /* load j atom coordinates */
1507             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1508                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1509
1510             /* Calculate displacement vector */
1511             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1512             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1513             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1514             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1515             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1516             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1517             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1518             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1519             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1520             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1521             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1522             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1523             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1524             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1525             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1526             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1527             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1528             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1529             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1530             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1531             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1532             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1533             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1534             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1535             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1536             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1537             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1538
1539             /* Calculate squared distance and things based on it */
1540             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1541             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1542             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1543             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1544             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1545             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1546             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1547             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1548             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1549
1550             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1551             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1552             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1553             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1554             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1555             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1556             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1557             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1558             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1559
1560             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1561             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1562             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1563             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1564             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1565             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1566             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1567             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1568             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1569
1570             fjx0             = _fjsp_setzero_v2r8();
1571             fjy0             = _fjsp_setzero_v2r8();
1572             fjz0             = _fjsp_setzero_v2r8();
1573             fjx1             = _fjsp_setzero_v2r8();
1574             fjy1             = _fjsp_setzero_v2r8();
1575             fjz1             = _fjsp_setzero_v2r8();
1576             fjx2             = _fjsp_setzero_v2r8();
1577             fjy2             = _fjsp_setzero_v2r8();
1578             fjz2             = _fjsp_setzero_v2r8();
1579
1580             /**************************
1581              * CALCULATE INTERACTIONS *
1582              **************************/
1583
1584             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1585             {
1586
1587             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1588
1589             /* EWALD ELECTROSTATICS */
1590
1591             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1592             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1593             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1594             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1595             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1596
1597             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1598                                          &ewtabF,&ewtabFn);
1599             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1600             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1601
1602             /* LENNARD-JONES DISPERSION/REPULSION */
1603
1604             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1605             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1606
1607             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1608
1609             fscal            = _fjsp_add_v2r8(felec,fvdw);
1610
1611             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1612
1613             /* Update vectorial force */
1614             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1615             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1616             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1617
1618             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1619             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1620             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1621
1622             }
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1629             {
1630
1631             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1632
1633             /* EWALD ELECTROSTATICS */
1634
1635             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1636             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
1637             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1638             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1639             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1640
1641             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1642                                          &ewtabF,&ewtabFn);
1643             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1644             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1645
1646             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1647
1648             fscal            = felec;
1649
1650             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1651
1652             /* Update vectorial force */
1653             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1654             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1655             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1656
1657             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1658             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1659             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1660
1661             }
1662
1663             /**************************
1664              * CALCULATE INTERACTIONS *
1665              **************************/
1666
1667             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1668             {
1669
1670             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1671
1672             /* EWALD ELECTROSTATICS */
1673
1674             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1675             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
1676             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1677             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1678             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1679
1680             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1681                                          &ewtabF,&ewtabFn);
1682             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1683             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1684
1685             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1686
1687             fscal            = felec;
1688
1689             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1690
1691             /* Update vectorial force */
1692             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1693             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1694             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1695
1696             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1697             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1698             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1699
1700             }
1701
1702             /**************************
1703              * CALCULATE INTERACTIONS *
1704              **************************/
1705
1706             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1707             {
1708
1709             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1710
1711             /* EWALD ELECTROSTATICS */
1712
1713             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1714             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1715             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1716             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1717             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1718
1719             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1720                                          &ewtabF,&ewtabFn);
1721             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1722             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1723
1724             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1725
1726             fscal            = felec;
1727
1728             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1729
1730             /* Update vectorial force */
1731             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1732             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1733             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1734
1735             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1736             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1737             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1738
1739             }
1740
1741             /**************************
1742              * CALCULATE INTERACTIONS *
1743              **************************/
1744
1745             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1746             {
1747
1748             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1749
1750             /* EWALD ELECTROSTATICS */
1751
1752             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1753             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1754             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1755             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1756             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1757
1758             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1759                                          &ewtabF,&ewtabFn);
1760             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1761             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1762
1763             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1764
1765             fscal            = felec;
1766
1767             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1768
1769             /* Update vectorial force */
1770             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1771             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1772             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1773
1774             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1775             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1776             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1777
1778             }
1779
1780             /**************************
1781              * CALCULATE INTERACTIONS *
1782              **************************/
1783
1784             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1785             {
1786
1787             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1788
1789             /* EWALD ELECTROSTATICS */
1790
1791             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1792             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1793             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1794             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1795             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1796
1797             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1798                                          &ewtabF,&ewtabFn);
1799             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1800             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1801
1802             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1803
1804             fscal            = felec;
1805
1806             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1807
1808             /* Update vectorial force */
1809             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1810             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1811             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1812
1813             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1814             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1815             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1816
1817             }
1818
1819             /**************************
1820              * CALCULATE INTERACTIONS *
1821              **************************/
1822
1823             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1824             {
1825
1826             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1827
1828             /* EWALD ELECTROSTATICS */
1829
1830             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1831             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1832             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1833             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1834             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1835
1836             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1837                                          &ewtabF,&ewtabFn);
1838             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1839             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1840
1841             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1842
1843             fscal            = felec;
1844
1845             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1846
1847             /* Update vectorial force */
1848             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1849             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1850             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1851
1852             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1853             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1854             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1855
1856             }
1857
1858             /**************************
1859              * CALCULATE INTERACTIONS *
1860              **************************/
1861
1862             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1863             {
1864
1865             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1866
1867             /* EWALD ELECTROSTATICS */
1868
1869             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1870             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1871             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1872             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1873             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1874
1875             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1876                                          &ewtabF,&ewtabFn);
1877             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1878             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1879
1880             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1881
1882             fscal            = felec;
1883
1884             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1885
1886             /* Update vectorial force */
1887             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1888             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1889             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1890
1891             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1892             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1893             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1894
1895             }
1896
1897             /**************************
1898              * CALCULATE INTERACTIONS *
1899              **************************/
1900
1901             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1902             {
1903
1904             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1905
1906             /* EWALD ELECTROSTATICS */
1907
1908             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1909             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1910             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1911             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1912             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1913
1914             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1915                                          &ewtabF,&ewtabFn);
1916             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1917             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1918
1919             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1920
1921             fscal            = felec;
1922
1923             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1924
1925             /* Update vectorial force */
1926             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1927             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1928             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1929
1930             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1931             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1932             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1933
1934             }
1935
1936             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1937
1938             /* Inner loop uses 385 flops */
1939         }
1940
1941         if(jidx<j_index_end)
1942         {
1943
1944             jnrA             = jjnr[jidx];
1945             j_coord_offsetA  = DIM*jnrA;
1946
1947             /* load j atom coordinates */
1948             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1949                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1950
1951             /* Calculate displacement vector */
1952             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1953             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1954             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1955             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1956             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1957             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1958             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1959             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1960             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1961             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1962             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1963             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1964             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1965             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1966             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1967             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1968             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1969             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1970             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1971             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1972             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1973             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1974             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1975             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1976             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1977             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1978             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1979
1980             /* Calculate squared distance and things based on it */
1981             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1982             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1983             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1984             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1985             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1986             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1987             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1988             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1989             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1990
1991             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1992             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1993             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1994             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1995             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1996             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1997             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1998             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1999             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2000
2001             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
2002             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
2003             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
2004             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
2005             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
2006             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
2007             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
2008             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
2009             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
2010
2011             fjx0             = _fjsp_setzero_v2r8();
2012             fjy0             = _fjsp_setzero_v2r8();
2013             fjz0             = _fjsp_setzero_v2r8();
2014             fjx1             = _fjsp_setzero_v2r8();
2015             fjy1             = _fjsp_setzero_v2r8();
2016             fjz1             = _fjsp_setzero_v2r8();
2017             fjx2             = _fjsp_setzero_v2r8();
2018             fjy2             = _fjsp_setzero_v2r8();
2019             fjz2             = _fjsp_setzero_v2r8();
2020
2021             /**************************
2022              * CALCULATE INTERACTIONS *
2023              **************************/
2024
2025             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2026             {
2027
2028             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2029
2030             /* EWALD ELECTROSTATICS */
2031
2032             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2033             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
2034             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2035             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2036             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2037
2038             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2039             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2040             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
2041
2042             /* LENNARD-JONES DISPERSION/REPULSION */
2043
2044             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2045             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
2046
2047             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2048
2049             fscal            = _fjsp_add_v2r8(felec,fvdw);
2050
2051             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2052
2053             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2054
2055             /* Update vectorial force */
2056             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2057             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2058             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2059
2060             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2061             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2062             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2063
2064             }
2065
2066             /**************************
2067              * CALCULATE INTERACTIONS *
2068              **************************/
2069
2070             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
2071             {
2072
2073             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
2074
2075             /* EWALD ELECTROSTATICS */
2076
2077             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2078             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
2079             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2080             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2081             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2082
2083             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2084             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2085             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
2086
2087             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
2088
2089             fscal            = felec;
2090
2091             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2092
2093             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2094
2095             /* Update vectorial force */
2096             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
2097             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
2098             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
2099
2100             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
2101             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
2102             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
2103
2104             }
2105
2106             /**************************
2107              * CALCULATE INTERACTIONS *
2108              **************************/
2109
2110             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
2111             {
2112
2113             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
2114
2115             /* EWALD ELECTROSTATICS */
2116
2117             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2118             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
2119             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2120             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2121             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2122
2123             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2124             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2125             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
2126
2127             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
2128
2129             fscal            = felec;
2130
2131             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2132
2133             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2134
2135             /* Update vectorial force */
2136             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
2137             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
2138             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
2139
2140             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
2141             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
2142             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
2143
2144             }
2145
2146             /**************************
2147              * CALCULATE INTERACTIONS *
2148              **************************/
2149
2150             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
2151             {
2152
2153             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
2154
2155             /* EWALD ELECTROSTATICS */
2156
2157             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2158             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
2159             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2160             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2161             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2162
2163             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2164             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2165             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
2166
2167             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
2168
2169             fscal            = felec;
2170
2171             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2172
2173             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2174
2175             /* Update vectorial force */
2176             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
2177             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2178             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2179
2180             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2181             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2182             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2183
2184             }
2185
2186             /**************************
2187              * CALCULATE INTERACTIONS *
2188              **************************/
2189
2190             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2191             {
2192
2193             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2194
2195             /* EWALD ELECTROSTATICS */
2196
2197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
2199             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2200             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2201             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2202
2203             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2204             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2205             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2206
2207             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2208
2209             fscal            = felec;
2210
2211             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2212
2213             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2214
2215             /* Update vectorial force */
2216             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2217             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2218             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2219
2220             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2221             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2222             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2223
2224             }
2225
2226             /**************************
2227              * CALCULATE INTERACTIONS *
2228              **************************/
2229
2230             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2231             {
2232
2233             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2234
2235             /* EWALD ELECTROSTATICS */
2236
2237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2238             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2239             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2240             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2241             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2242
2243             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2244             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2245             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2246
2247             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2248
2249             fscal            = felec;
2250
2251             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2252
2253             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2254
2255             /* Update vectorial force */
2256             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2257             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2258             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2259
2260             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2261             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2262             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2263
2264             }
2265
2266             /**************************
2267              * CALCULATE INTERACTIONS *
2268              **************************/
2269
2270             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
2271             {
2272
2273             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
2274
2275             /* EWALD ELECTROSTATICS */
2276
2277             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2278             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
2279             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2280             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2281             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2282
2283             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2284             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2285             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
2286
2287             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
2288
2289             fscal            = felec;
2290
2291             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2292
2293             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2294
2295             /* Update vectorial force */
2296             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
2297             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2298             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2299
2300             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2301             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2302             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2303
2304             }
2305
2306             /**************************
2307              * CALCULATE INTERACTIONS *
2308              **************************/
2309
2310             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2311             {
2312
2313             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2314
2315             /* EWALD ELECTROSTATICS */
2316
2317             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2318             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2319             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2320             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2321             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2322
2323             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2324             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2325             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2326
2327             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2328
2329             fscal            = felec;
2330
2331             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2332
2333             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2334
2335             /* Update vectorial force */
2336             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2337             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2338             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2339
2340             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2341             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2342             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2343
2344             }
2345
2346             /**************************
2347              * CALCULATE INTERACTIONS *
2348              **************************/
2349
2350             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2351             {
2352
2353             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2354
2355             /* EWALD ELECTROSTATICS */
2356
2357             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2358             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2359             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2360             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2361             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2362
2363             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2364             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2365             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2366
2367             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2368
2369             fscal            = felec;
2370
2371             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2372
2373             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2374
2375             /* Update vectorial force */
2376             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2377             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2378             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2379
2380             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2381             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2382             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2383
2384             }
2385
2386             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2387
2388             /* Inner loop uses 385 flops */
2389         }
2390
2391         /* End of innermost loop */
2392
2393         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2394                                               f+i_coord_offset,fshift+i_shift_offset);
2395
2396         /* Increment number of inner iterations */
2397         inneriter                  += j_index_end - j_index_start;
2398
2399         /* Outer loop uses 18 flops */
2400     }
2401
2402     /* Increment number of outer iterations */
2403     outeriter        += nri;
2404
2405     /* Update outer/inner flops */
2406
2407     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*385);
2408 }