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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 107     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 108     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 109     real             *ewtab;
 110     _fjsp_v2r8       itab_tmp;
 111     _fjsp_v2r8       dummy_mask,cutoff_mask;
 112     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 113     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 114     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 115
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 134     ewtab            = fr->ic->tabq_coul_FDV0;
 135     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 136     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 141     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 142     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 146     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 147     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 150     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 153     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 154     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 155     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 156     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 157     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 158     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 159     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 160
 161     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 162     rcutoff_scalar   = fr->rcoulomb;
 163     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 164     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 165
 166     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 167     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 193                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 194
 195         fix0             = _fjsp_setzero_v2r8();
 196         fiy0             = _fjsp_setzero_v2r8();
 197         fiz0             = _fjsp_setzero_v2r8();
 198         fix1             = _fjsp_setzero_v2r8();
 199         fiy1             = _fjsp_setzero_v2r8();
 200         fiz1             = _fjsp_setzero_v2r8();
 201         fix2             = _fjsp_setzero_v2r8();
 202         fiy2             = _fjsp_setzero_v2r8();
 203         fiz2             = _fjsp_setzero_v2r8();
 204
 205         /* Reset potential sums */
 206         velecsum         = _fjsp_setzero_v2r8();
 207         vvdwsum          = _fjsp_setzero_v2r8();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218
 219             /* load j atom coordinates */
 220             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 222
 223             /* Calculate displacement vector */
 224             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 225             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 226             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 227             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 228             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 229             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 230             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 231             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 232             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 233             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 234             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 235             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 236             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 237             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 238             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 239             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 240             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 241             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 242             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 243             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 244             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 245             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 246             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 247             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 248             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 249             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 250             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 254             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 255             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 256             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 257             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 258             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 259             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 260             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 261             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 262
 263             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 264             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 265             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 266             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 267             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 268             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 269             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 270             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 271             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 272
 273             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 274             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 275             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 276             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 277             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 278             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 279             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 280             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 281             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 282
 283             fjx0             = _fjsp_setzero_v2r8();
 284             fjy0             = _fjsp_setzero_v2r8();
 285             fjz0             = _fjsp_setzero_v2r8();
 286             fjx1             = _fjsp_setzero_v2r8();
 287             fjy1             = _fjsp_setzero_v2r8();
 288             fjz1             = _fjsp_setzero_v2r8();
 289             fjx2             = _fjsp_setzero_v2r8();
 290             fjy2             = _fjsp_setzero_v2r8();
 291             fjz2             = _fjsp_setzero_v2r8();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 298             {
 299
 300             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 301
 302             /* EWALD ELECTROSTATICS */
 303
 304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 305             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 306             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 307             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 308             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 309
 310             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 311             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 312             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 313             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 314             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 315             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 316             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 317             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 318             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 319             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 320
 321             /* LENNARD-JONES DISPERSION/REPULSION */
 322
 323             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 324             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 325             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 326             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 327                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 328             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 329
 330             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 331
 332             /* Update potential sum for this i atom from the interaction with this j atom. */
 333             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 334             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 335             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 336             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 337
 338             fscal            = _fjsp_add_v2r8(felec,fvdw);
 339
 340             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 341
 342             /* Update vectorial force */
 343             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 344             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 345             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 346
 347             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 348             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 349             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 350
 351             }
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 358             {
 359
 360             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 361
 362             /* EWALD ELECTROSTATICS */
 363
 364             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 365             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 366             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 367             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 368             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 369
 370             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 371             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 372             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 373             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 374             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 375             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 376             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 377             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 378             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 379             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 380
 381             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 385             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 390
 391             /* Update vectorial force */
 392             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 393             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 394             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 395
 396             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 397             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 398             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 399
 400             }
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 407             {
 408
 409             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 410
 411             /* EWALD ELECTROSTATICS */
 412
 413             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 414             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 415             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 416             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 417             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 418
 419             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 420             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 421             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 422             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 423             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 424             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 425             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 426             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 427             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
 428             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 429
 430             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 434             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 435
 436             fscal            = felec;
 437
 438             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 439
 440             /* Update vectorial force */
 441             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 442             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 443             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 444
 445             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 446             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 447             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 448
 449             }
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 456             {
 457
 458             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 459
 460             /* EWALD ELECTROSTATICS */
 461
 462             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 463             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 464             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 465             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 466             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 467
 468             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 469             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 470             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 471             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 472             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 473             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 474             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 475             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 476             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 477             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 478
 479             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 483             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 488
 489             /* Update vectorial force */
 490             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 491             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 492             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 493
 494             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 495             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 496             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 497
 498             }
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 505             {
 506
 507             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 508
 509             /* EWALD ELECTROSTATICS */
 510
 511             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 512             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 513             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 514             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 515             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 516
 517             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 518             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 519             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 520             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 521             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 522             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 523             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 524             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 525             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
 526             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 527
 528             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 532             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 537
 538             /* Update vectorial force */
 539             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 540             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 541             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 542
 543             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 544             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 545             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 546
 547             }
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 554             {
 555
 556             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 557
 558             /* EWALD ELECTROSTATICS */
 559
 560             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 561             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 562             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 563             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 564             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 565
 566             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 567             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 568             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 569             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 570             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 571             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 572             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 573             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 574             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
 575             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 576
 577             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 578
 579             /* Update potential sum for this i atom from the interaction with this j atom. */
 580             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 581             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 582
 583             fscal            = felec;
 584
 585             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 586
 587             /* Update vectorial force */
 588             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 589             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 590             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 591
 592             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 593             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 594             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 595
 596             }
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 603             {
 604
 605             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 610             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 611             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 612             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 613             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 614
 615             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 616             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 617             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 618             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 619             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 620             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 621             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 622             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 623             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 624             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 625
 626             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 630             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 631
 632             fscal            = felec;
 633
 634             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 635
 636             /* Update vectorial force */
 637             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 638             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 639             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 640
 641             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 642             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 643             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 644
 645             }
 646
 647             /**************************
 648              * CALCULATE INTERACTIONS *
 649              **************************/
 650
 651             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 652             {
 653
 654             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 655
 656             /* EWALD ELECTROSTATICS */
 657
 658             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 659             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 660             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 661             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 662             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 663
 664             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 665             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 666             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 667             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 668             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 669             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 670             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 671             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 672             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
 673             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 674
 675             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 676
 677             /* Update potential sum for this i atom from the interaction with this j atom. */
 678             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 679             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 680
 681             fscal            = felec;
 682
 683             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 684
 685             /* Update vectorial force */
 686             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 687             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 688             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 689
 690             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 691             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 692             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 693
 694             }
 695
 696             /**************************
 697              * CALCULATE INTERACTIONS *
 698              **************************/
 699
 700             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 701             {
 702
 703             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 704
 705             /* EWALD ELECTROSTATICS */
 706
 707             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 708             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 709             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 710             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 711             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 712
 713             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 714             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 715             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 716             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 717             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 718             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 719             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 720             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 721             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
 722             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 723
 724             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 725
 726             /* Update potential sum for this i atom from the interaction with this j atom. */
 727             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 728             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 729
 730             fscal            = felec;
 731
 732             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 733
 734             /* Update vectorial force */
 735             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 736             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 737             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 738
 739             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 740             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 741             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 742
 743             }
 744
 745             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 746
 747             /* Inner loop uses 459 flops */
 748         }
 749
 750         if(jidx<j_index_end)
 751         {
 752
 753             jnrA             = jjnr[jidx];
 754             j_coord_offsetA  = DIM*jnrA;
 755
 756             /* load j atom coordinates */
 757             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 758                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 759
 760             /* Calculate displacement vector */
 761             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 762             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 763             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 764             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 765             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 766             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 767             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 768             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 769             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 770             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 771             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 772             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 773             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 774             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 775             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 776             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 777             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 778             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 779             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 780             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 781             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 782             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 783             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 784             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 785             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 786             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 787             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 788
 789             /* Calculate squared distance and things based on it */
 790             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 791             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 792             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 793             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 794             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 795             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 796             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 797             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 798             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 799
 800             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 801             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 802             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 803             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 804             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 805             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 806             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 807             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 808             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 809
 810             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 811             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 812             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 813             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 814             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 815             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 816             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 817             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 818             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 819
 820             fjx0             = _fjsp_setzero_v2r8();
 821             fjy0             = _fjsp_setzero_v2r8();
 822             fjz0             = _fjsp_setzero_v2r8();
 823             fjx1             = _fjsp_setzero_v2r8();
 824             fjy1             = _fjsp_setzero_v2r8();
 825             fjz1             = _fjsp_setzero_v2r8();
 826             fjx2             = _fjsp_setzero_v2r8();
 827             fjy2             = _fjsp_setzero_v2r8();
 828             fjz2             = _fjsp_setzero_v2r8();
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 835             {
 836
 837             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 838
 839             /* EWALD ELECTROSTATICS */
 840
 841             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 842             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 843             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 844             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 845             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 846
 847             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 848             ewtabD           = _fjsp_setzero_v2r8();
 849             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 850             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 851             ewtabFn          = _fjsp_setzero_v2r8();
 852             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 853             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 854             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 855             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 856             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 857
 858             /* LENNARD-JONES DISPERSION/REPULSION */
 859
 860             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 861             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 862             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 863             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 864                                            _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 865             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 866
 867             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 871             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 872             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 873             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 874             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 875             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 876
 877             fscal            = _fjsp_add_v2r8(felec,fvdw);
 878
 879             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 880
 881             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 882
 883             /* Update vectorial force */
 884             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 885             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 886             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 887
 888             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 889             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 890             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 891
 892             }
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 899             {
 900
 901             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 902
 903             /* EWALD ELECTROSTATICS */
 904
 905             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 906             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 907             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 908             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 909             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 910
 911             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 912             ewtabD           = _fjsp_setzero_v2r8();
 913             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 914             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 915             ewtabFn          = _fjsp_setzero_v2r8();
 916             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 917             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 918             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 919             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 920             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 921
 922             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 923
 924             /* Update potential sum for this i atom from the interaction with this j atom. */
 925             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 926             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 927             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 928
 929             fscal            = felec;
 930
 931             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 932
 933             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 934
 935             /* Update vectorial force */
 936             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 937             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 938             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 939
 940             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 941             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 942             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 943
 944             }
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 951             {
 952
 953             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 958             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 959             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 960             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 961             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 962
 963             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 964             ewtabD           = _fjsp_setzero_v2r8();
 965             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 966             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 967             ewtabFn          = _fjsp_setzero_v2r8();
 968             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 969             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 970             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 971             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
 972             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 973
 974             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 975
 976             /* Update potential sum for this i atom from the interaction with this j atom. */
 977             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 978             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 979             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 980
 981             fscal            = felec;
 982
 983             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 984
 985             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 986
 987             /* Update vectorial force */
 988             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 989             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 990             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 991
 992             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 993             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 994             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 995
 996             }
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1003             {
1004
1005             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1006
1007             /* EWALD ELECTROSTATICS */
1008
1009             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1010             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1011             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1012             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1013             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1014
1015             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1016             ewtabD           = _fjsp_setzero_v2r8();
1017             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1018             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1019             ewtabFn          = _fjsp_setzero_v2r8();
1020             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1021             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1022             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1023             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
1024             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1025
1026             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1027
1028             /* Update potential sum for this i atom from the interaction with this j atom. */
1029             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1030             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1031             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1032
1033             fscal            = felec;
1034
1035             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1036
1037             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1038
1039             /* Update vectorial force */
1040             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1041             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1042             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1043
1044             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1045             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1046             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1047
1048             }
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1055             {
1056
1057             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1058
1059             /* EWALD ELECTROSTATICS */
1060
1061             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1063             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1064             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1065             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1066
1067             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1068             ewtabD           = _fjsp_setzero_v2r8();
1069             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1070             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1071             ewtabFn          = _fjsp_setzero_v2r8();
1072             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1073             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1074             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1075             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
1076             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1077
1078             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1079
1080             /* Update potential sum for this i atom from the interaction with this j atom. */
1081             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1082             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1083             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1084
1085             fscal            = felec;
1086
1087             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1088
1089             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1090
1091             /* Update vectorial force */
1092             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1093             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1094             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1095
1096             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1097             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1098             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1099
1100             }
1101
1102             /**************************
1103              * CALCULATE INTERACTIONS *
1104              **************************/
1105
1106             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1107             {
1108
1109             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1110
1111             /* EWALD ELECTROSTATICS */
1112
1113             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1114             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1115             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1116             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1117             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1118
1119             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1120             ewtabD           = _fjsp_setzero_v2r8();
1121             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1122             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1123             ewtabFn          = _fjsp_setzero_v2r8();
1124             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1125             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1126             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1127             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1128             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1129
1130             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1131
1132             /* Update potential sum for this i atom from the interaction with this j atom. */
1133             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1134             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1135             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1136
1137             fscal            = felec;
1138
1139             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1140
1141             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1142
1143             /* Update vectorial force */
1144             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1145             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1146             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1147
1148             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1149             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1150             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1151
1152             }
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1159             {
1160
1161             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1162
1163             /* EWALD ELECTROSTATICS */
1164
1165             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1167             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1168             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1169             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1170
1171             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1172             ewtabD           = _fjsp_setzero_v2r8();
1173             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1174             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1175             ewtabFn          = _fjsp_setzero_v2r8();
1176             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1177             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1178             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1179             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
1180             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1181
1182             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1183
1184             /* Update potential sum for this i atom from the interaction with this j atom. */
1185             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1186             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1187             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1188
1189             fscal            = felec;
1190
1191             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1192
1193             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1194
1195             /* Update vectorial force */
1196             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1197             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1198             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1199
1200             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1201             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1202             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1203
1204             }
1205
1206             /**************************
1207              * CALCULATE INTERACTIONS *
1208              **************************/
1209
1210             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1211             {
1212
1213             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1214
1215             /* EWALD ELECTROSTATICS */
1216
1217             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1219             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1220             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1221             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1222
1223             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1224             ewtabD           = _fjsp_setzero_v2r8();
1225             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1226             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1227             ewtabFn          = _fjsp_setzero_v2r8();
1228             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1229             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1230             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1231             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1232             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1233
1234             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1235
1236             /* Update potential sum for this i atom from the interaction with this j atom. */
1237             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1238             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1239             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1240
1241             fscal            = felec;
1242
1243             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1244
1245             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1246
1247             /* Update vectorial force */
1248             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1249             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1250             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1251
1252             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1253             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1254             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1255
1256             }
1257
1258             /**************************
1259              * CALCULATE INTERACTIONS *
1260              **************************/
1261
1262             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1263             {
1264
1265             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1266
1267             /* EWALD ELECTROSTATICS */
1268
1269             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1270             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1271             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1272             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1273             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1274
1275             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1276             ewtabD           = _fjsp_setzero_v2r8();
1277             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1278             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1279             ewtabFn          = _fjsp_setzero_v2r8();
1280             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1281             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1282             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1283             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1284             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1285
1286             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1287
1288             /* Update potential sum for this i atom from the interaction with this j atom. */
1289             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1290             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1291             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1292
1293             fscal            = felec;
1294
1295             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1296
1297             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1298
1299             /* Update vectorial force */
1300             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1301             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1302             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1303
1304             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1305             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1306             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1307
1308             }
1309
1310             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1311
1312             /* Inner loop uses 459 flops */
1313         }
1314
1315         /* End of innermost loop */
1316
1317         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1318                                               f+i_coord_offset,fshift+i_shift_offset);
1319
1320         ggid                        = gid[iidx];
1321         /* Update potential energies */
1322         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1323         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1324
1325         /* Increment number of inner iterations */
1326         inneriter                  += j_index_end - j_index_start;
1327
1328         /* Outer loop uses 20 flops */
1329     }
1330
1331     /* Increment number of outer iterations */
1332     outeriter        += nri;
1333
1334     /* Update outer/inner flops */
1335
1336     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459);
1337 }
1338 /*
1339  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1340  * Electrostatics interaction: Ewald
1341  * VdW interaction:            LennardJones
1342  * Geometry:                   Water3-Water3
1343  * Calculate force/pot:        Force
1344  */
1345 void
1346 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sparc64_hpc_ace_double
1347                     (t_nblist                    * gmx_restrict       nlist,
1348                      rvec                        * gmx_restrict          xx,
1349                      rvec                        * gmx_restrict          ff,
1350                      t_forcerec                  * gmx_restrict          fr,
1351                      t_mdatoms                   * gmx_restrict     mdatoms,
1352                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1353                      t_nrnb                      * gmx_restrict        nrnb)
1354 {
1355     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1356      * just 0 for non-waters.
1357      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1358      * jnr indices corresponding to data put in the four positions in the SIMD register.
1359      */
1360     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1361     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1362     int              jnrA,jnrB;
1363     int              j_coord_offsetA,j_coord_offsetB;
1364     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1365     real             rcutoff_scalar;
1366     real             *shiftvec,*fshift,*x,*f;
1367     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1368     int              vdwioffset0;
1369     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1370     int              vdwioffset1;
1371     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1372     int              vdwioffset2;
1373     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1374     int              vdwjidx0A,vdwjidx0B;
1375     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1376     int              vdwjidx1A,vdwjidx1B;
1377     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1378     int              vdwjidx2A,vdwjidx2B;
1379     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1380     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1381     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1382     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1383     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1384     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1385     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1386     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1387     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1388     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1389     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1390     real             *charge;
1391     int              nvdwtype;
1392     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1393     int              *vdwtype;
1394     real             *vdwparam;
1395     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1396     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1397     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1398     real             *ewtab;
1399     _fjsp_v2r8       itab_tmp;
1400     _fjsp_v2r8       dummy_mask,cutoff_mask;
1401     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1402     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1403     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1404
1405     x                = xx[0];
1406     f                = ff[0];
1407
1408     nri              = nlist->nri;
1409     iinr             = nlist->iinr;
1410     jindex           = nlist->jindex;
1411     jjnr             = nlist->jjnr;
1412     shiftidx         = nlist->shift;
1413     gid              = nlist->gid;
1414     shiftvec         = fr->shift_vec[0];
1415     fshift           = fr->fshift[0];
1416     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1417     charge           = mdatoms->chargeA;
1418     nvdwtype         = fr->ntype;
1419     vdwparam         = fr->nbfp;
1420     vdwtype          = mdatoms->typeA;
1421
1422     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1423     ewtab            = fr->ic->tabq_coul_F;
1424     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1425     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1426
1427     /* Setup water-specific parameters */
1428     inr              = nlist->iinr[0];
1429     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1430     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1431     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1432     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1433
1434     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1435     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1436     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1437     vdwjidx0A        = 2*vdwtype[inr+0];
1438     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1439     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1440     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1441     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1442     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1443     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1444     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1445     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1446     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1447     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1448     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1449
1450     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1451     rcutoff_scalar   = fr->rcoulomb;
1452     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1453     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1454
1455     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1456     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
1457
1458     /* Avoid stupid compiler warnings */
1459     jnrA = jnrB = 0;
1460     j_coord_offsetA = 0;
1461     j_coord_offsetB = 0;
1462
1463     outeriter        = 0;
1464     inneriter        = 0;
1465
1466     /* Start outer loop over neighborlists */
1467     for(iidx=0; iidx<nri; iidx++)
1468     {
1469         /* Load shift vector for this list */
1470         i_shift_offset   = DIM*shiftidx[iidx];
1471
1472         /* Load limits for loop over neighbors */
1473         j_index_start    = jindex[iidx];
1474         j_index_end      = jindex[iidx+1];
1475
1476         /* Get outer coordinate index */
1477         inr              = iinr[iidx];
1478         i_coord_offset   = DIM*inr;
1479
1480         /* Load i particle coords and add shift vector */
1481         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1482                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1483
1484         fix0             = _fjsp_setzero_v2r8();
1485         fiy0             = _fjsp_setzero_v2r8();
1486         fiz0             = _fjsp_setzero_v2r8();
1487         fix1             = _fjsp_setzero_v2r8();
1488         fiy1             = _fjsp_setzero_v2r8();
1489         fiz1             = _fjsp_setzero_v2r8();
1490         fix2             = _fjsp_setzero_v2r8();
1491         fiy2             = _fjsp_setzero_v2r8();
1492         fiz2             = _fjsp_setzero_v2r8();
1493
1494         /* Start inner kernel loop */
1495         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1496         {
1497
1498             /* Get j neighbor index, and coordinate index */
1499             jnrA             = jjnr[jidx];
1500             jnrB             = jjnr[jidx+1];
1501             j_coord_offsetA  = DIM*jnrA;
1502             j_coord_offsetB  = DIM*jnrB;
1503
1504             /* load j atom coordinates */
1505             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1506                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1507
1508             /* Calculate displacement vector */
1509             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1510             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1511             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1512             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1513             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1514             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1515             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1516             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1517             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1518             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1519             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1520             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1521             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1522             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1523             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1524             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1525             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1526             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1527             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1528             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1529             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1530             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1531             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1532             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1533             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1534             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1535             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1536
1537             /* Calculate squared distance and things based on it */
1538             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1539             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1540             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1541             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1542             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1543             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1544             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1545             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1546             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1547
1548             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1549             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1550             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1551             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1552             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1553             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1554             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1555             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1556             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1557
1558             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1559             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1560             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1561             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1562             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1563             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1564             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1565             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1566             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1567
1568             fjx0             = _fjsp_setzero_v2r8();
1569             fjy0             = _fjsp_setzero_v2r8();
1570             fjz0             = _fjsp_setzero_v2r8();
1571             fjx1             = _fjsp_setzero_v2r8();
1572             fjy1             = _fjsp_setzero_v2r8();
1573             fjz1             = _fjsp_setzero_v2r8();
1574             fjx2             = _fjsp_setzero_v2r8();
1575             fjy2             = _fjsp_setzero_v2r8();
1576             fjz2             = _fjsp_setzero_v2r8();
1577
1578             /**************************
1579              * CALCULATE INTERACTIONS *
1580              **************************/
1581
1582             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1583             {
1584
1585             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1586
1587             /* EWALD ELECTROSTATICS */
1588
1589             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1590             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1591             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1592             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1593             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1594
1595             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1596                                          &ewtabF,&ewtabFn);
1597             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1598             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1599
1600             /* LENNARD-JONES DISPERSION/REPULSION */
1601
1602             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1603             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1604
1605             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1606
1607             fscal            = _fjsp_add_v2r8(felec,fvdw);
1608
1609             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1610
1611             /* Update vectorial force */
1612             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1613             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1614             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1615
1616             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1617             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1618             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1619
1620             }
1621
1622             /**************************
1623              * CALCULATE INTERACTIONS *
1624              **************************/
1625
1626             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1627             {
1628
1629             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1630
1631             /* EWALD ELECTROSTATICS */
1632
1633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1634             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
1635             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1636             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1637             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1638
1639             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1640                                          &ewtabF,&ewtabFn);
1641             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1642             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1643
1644             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1645
1646             fscal            = felec;
1647
1648             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1649
1650             /* Update vectorial force */
1651             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1652             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1653             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1654
1655             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1656             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1657             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1658
1659             }
1660
1661             /**************************
1662              * CALCULATE INTERACTIONS *
1663              **************************/
1664
1665             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1666             {
1667
1668             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1669
1670             /* EWALD ELECTROSTATICS */
1671
1672             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1673             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
1674             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1675             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1676             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1677
1678             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1679                                          &ewtabF,&ewtabFn);
1680             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1681             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1682
1683             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1684
1685             fscal            = felec;
1686
1687             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1688
1689             /* Update vectorial force */
1690             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1691             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1692             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1693
1694             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1695             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1696             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1697
1698             }
1699
1700             /**************************
1701              * CALCULATE INTERACTIONS *
1702              **************************/
1703
1704             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1705             {
1706
1707             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1708
1709             /* EWALD ELECTROSTATICS */
1710
1711             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1712             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1713             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1714             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1715             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1716
1717             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1718                                          &ewtabF,&ewtabFn);
1719             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1720             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1721
1722             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1723
1724             fscal            = felec;
1725
1726             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1727
1728             /* Update vectorial force */
1729             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1730             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1731             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1732
1733             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1734             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1735             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1736
1737             }
1738
1739             /**************************
1740              * CALCULATE INTERACTIONS *
1741              **************************/
1742
1743             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1744             {
1745
1746             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1747
1748             /* EWALD ELECTROSTATICS */
1749
1750             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1751             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1752             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1753             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1754             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1755
1756             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1757                                          &ewtabF,&ewtabFn);
1758             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1759             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1760
1761             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1762
1763             fscal            = felec;
1764
1765             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1766
1767             /* Update vectorial force */
1768             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1769             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1770             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1771
1772             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1773             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1774             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1775
1776             }
1777
1778             /**************************
1779              * CALCULATE INTERACTIONS *
1780              **************************/
1781
1782             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1783             {
1784
1785             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1786
1787             /* EWALD ELECTROSTATICS */
1788
1789             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1790             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1791             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1792             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1793             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1794
1795             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1796                                          &ewtabF,&ewtabFn);
1797             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1798             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1799
1800             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1801
1802             fscal            = felec;
1803
1804             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1805
1806             /* Update vectorial force */
1807             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1808             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1809             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1810
1811             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1812             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1813             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1814
1815             }
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1822             {
1823
1824             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1825
1826             /* EWALD ELECTROSTATICS */
1827
1828             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1829             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1830             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1831             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1832             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1833
1834             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1835                                          &ewtabF,&ewtabFn);
1836             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1837             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1838
1839             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1840
1841             fscal            = felec;
1842
1843             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1844
1845             /* Update vectorial force */
1846             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1847             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1848             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1849
1850             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1851             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1852             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1853
1854             }
1855
1856             /**************************
1857              * CALCULATE INTERACTIONS *
1858              **************************/
1859
1860             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1861             {
1862
1863             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1864
1865             /* EWALD ELECTROSTATICS */
1866
1867             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1868             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1869             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1870             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1871             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1872
1873             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1874                                          &ewtabF,&ewtabFn);
1875             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1876             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1877
1878             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1879
1880             fscal            = felec;
1881
1882             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1883
1884             /* Update vectorial force */
1885             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1886             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1887             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1888
1889             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1890             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1891             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1892
1893             }
1894
1895             /**************************
1896              * CALCULATE INTERACTIONS *
1897              **************************/
1898
1899             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1900             {
1901
1902             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1903
1904             /* EWALD ELECTROSTATICS */
1905
1906             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1907             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1908             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1909             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1910             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1911
1912             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1913                                          &ewtabF,&ewtabFn);
1914             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1915             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1916
1917             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1918
1919             fscal            = felec;
1920
1921             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1922
1923             /* Update vectorial force */
1924             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1925             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1926             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1927
1928             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1929             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1930             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1931
1932             }
1933
1934             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1935
1936             /* Inner loop uses 385 flops */
1937         }
1938
1939         if(jidx<j_index_end)
1940         {
1941
1942             jnrA             = jjnr[jidx];
1943             j_coord_offsetA  = DIM*jnrA;
1944
1945             /* load j atom coordinates */
1946             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1947                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1948
1949             /* Calculate displacement vector */
1950             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1951             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1952             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1953             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1954             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1955             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1956             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1957             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1958             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1959             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1960             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1961             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1962             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1963             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1964             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1965             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1966             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1967             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1968             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1969             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1970             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1971             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1972             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1973             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1974             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1975             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1976             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1977
1978             /* Calculate squared distance and things based on it */
1979             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1980             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1981             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1982             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1983             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1984             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1985             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1986             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1987             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1988
1989             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1990             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1991             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1992             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1993             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1994             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1995             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1996             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1997             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1998
1999             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
2000             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
2001             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
2002             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
2003             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
2004             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
2005             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
2006             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
2007             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
2008
2009             fjx0             = _fjsp_setzero_v2r8();
2010             fjy0             = _fjsp_setzero_v2r8();
2011             fjz0             = _fjsp_setzero_v2r8();
2012             fjx1             = _fjsp_setzero_v2r8();
2013             fjy1             = _fjsp_setzero_v2r8();
2014             fjz1             = _fjsp_setzero_v2r8();
2015             fjx2             = _fjsp_setzero_v2r8();
2016             fjy2             = _fjsp_setzero_v2r8();
2017             fjz2             = _fjsp_setzero_v2r8();
2018
2019             /**************************
2020              * CALCULATE INTERACTIONS *
2021              **************************/
2022
2023             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2024             {
2025
2026             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2027
2028             /* EWALD ELECTROSTATICS */
2029
2030             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2031             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
2032             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2033             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2034             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2035
2036             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2037             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2038             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
2039
2040             /* LENNARD-JONES DISPERSION/REPULSION */
2041
2042             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2043             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
2044
2045             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2046
2047             fscal            = _fjsp_add_v2r8(felec,fvdw);
2048
2049             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2050
2051             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2052
2053             /* Update vectorial force */
2054             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2055             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2056             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2057
2058             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2059             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2060             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2061
2062             }
2063
2064             /**************************
2065              * CALCULATE INTERACTIONS *
2066              **************************/
2067
2068             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
2069             {
2070
2071             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
2072
2073             /* EWALD ELECTROSTATICS */
2074
2075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2076             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
2077             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2078             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2079             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2080
2081             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2082             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2083             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
2084
2085             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
2086
2087             fscal            = felec;
2088
2089             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2090
2091             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2092
2093             /* Update vectorial force */
2094             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
2095             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
2096             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
2097
2098             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
2099             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
2100             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
2101
2102             }
2103
2104             /**************************
2105              * CALCULATE INTERACTIONS *
2106              **************************/
2107
2108             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
2109             {
2110
2111             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
2112
2113             /* EWALD ELECTROSTATICS */
2114
2115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2116             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
2117             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2118             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2119             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2120
2121             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2122             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2123             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
2124
2125             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
2126
2127             fscal            = felec;
2128
2129             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2130
2131             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2132
2133             /* Update vectorial force */
2134             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
2135             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
2136             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
2137
2138             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
2139             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
2140             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
2141
2142             }
2143
2144             /**************************
2145              * CALCULATE INTERACTIONS *
2146              **************************/
2147
2148             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
2149             {
2150
2151             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
2152
2153             /* EWALD ELECTROSTATICS */
2154
2155             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2156             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
2157             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2158             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2159             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2160
2161             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2162             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2163             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
2164
2165             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
2166
2167             fscal            = felec;
2168
2169             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2170
2171             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2172
2173             /* Update vectorial force */
2174             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
2175             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2176             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2177
2178             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2179             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2180             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2181
2182             }
2183
2184             /**************************
2185              * CALCULATE INTERACTIONS *
2186              **************************/
2187
2188             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2189             {
2190
2191             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2192
2193             /* EWALD ELECTROSTATICS */
2194
2195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2196             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
2197             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2198             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2199             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2200
2201             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2202             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2203             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2204
2205             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2206
2207             fscal            = felec;
2208
2209             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2210
2211             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2212
2213             /* Update vectorial force */
2214             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2215             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2216             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2217
2218             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2219             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2220             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2221
2222             }
2223
2224             /**************************
2225              * CALCULATE INTERACTIONS *
2226              **************************/
2227
2228             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2229             {
2230
2231             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2232
2233             /* EWALD ELECTROSTATICS */
2234
2235             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2236             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2237             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2238             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2239             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2240
2241             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2242             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2243             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2244
2245             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2246
2247             fscal            = felec;
2248
2249             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2250
2251             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2252
2253             /* Update vectorial force */
2254             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2255             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2256             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2257
2258             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2259             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2260             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2261
2262             }
2263
2264             /**************************
2265              * CALCULATE INTERACTIONS *
2266              **************************/
2267
2268             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
2269             {
2270
2271             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
2272
2273             /* EWALD ELECTROSTATICS */
2274
2275             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2276             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
2277             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2278             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2279             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2280
2281             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2282             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2283             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
2284
2285             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
2286
2287             fscal            = felec;
2288
2289             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2290
2291             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2292
2293             /* Update vectorial force */
2294             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
2295             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2296             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2297
2298             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2299             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2300             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2301
2302             }
2303
2304             /**************************
2305              * CALCULATE INTERACTIONS *
2306              **************************/
2307
2308             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2309             {
2310
2311             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2312
2313             /* EWALD ELECTROSTATICS */
2314
2315             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2316             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2317             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2318             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2319             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2320
2321             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2322             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2323             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2324
2325             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2326
2327             fscal            = felec;
2328
2329             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2330
2331             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2332
2333             /* Update vectorial force */
2334             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2335             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2336             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2337
2338             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2339             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2340             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2341
2342             }
2343
2344             /**************************
2345              * CALCULATE INTERACTIONS *
2346              **************************/
2347
2348             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2349             {
2350
2351             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2352
2353             /* EWALD ELECTROSTATICS */
2354
2355             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2356             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2357             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2358             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2359             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2360
2361             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2362             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2363             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2364
2365             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2366
2367             fscal            = felec;
2368
2369             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2370
2371             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2372
2373             /* Update vectorial force */
2374             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2375             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2376             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2377
2378             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2379             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2380             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2381
2382             }
2383
2384             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2385
2386             /* Inner loop uses 385 flops */
2387         }
2388
2389         /* End of innermost loop */
2390
2391         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2392                                               f+i_coord_offset,fshift+i_shift_offset);
2393
2394         /* Increment number of inner iterations */
2395         inneriter                  += j_index_end - j_index_start;
2396
2397         /* Outer loop uses 18 flops */
2398     }
2399
2400     /* Increment number of outer iterations */
2401     outeriter        += nri;
2402
2403     /* Update outer/inner flops */
2404
2405     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*385);
2406 }