src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCSTab_VdwLJ_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
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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: CubicSplineTable
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  95     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  96     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 100     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 109     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 110     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 111     real             *vftab;
 112     _fjsp_v2r8       itab_tmp;
 113     _fjsp_v2r8       dummy_mask,cutoff_mask;
 114     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 115     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 116     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     vftab            = kernel_data->table_elec->data;
 136     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec->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     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 186
 187         fix0             = _fjsp_setzero_v2r8();
 188         fiy0             = _fjsp_setzero_v2r8();
 189         fiz0             = _fjsp_setzero_v2r8();
 190         fix1             = _fjsp_setzero_v2r8();
 191         fiy1             = _fjsp_setzero_v2r8();
 192         fiz1             = _fjsp_setzero_v2r8();
 193         fix2             = _fjsp_setzero_v2r8();
 194         fiy2             = _fjsp_setzero_v2r8();
 195         fiz2             = _fjsp_setzero_v2r8();
 196
 197         /* Reset potential sums */
 198         velecsum         = _fjsp_setzero_v2r8();
 199         vvdwsum          = _fjsp_setzero_v2r8();
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210
 211             /* load j atom coordinates */
 212             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 213                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 214
 215             /* Calculate displacement vector */
 216             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 217             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 218             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 219             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 220             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 221             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 222             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 223             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 224             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 225             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 226             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 227             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 228             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 229             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 230             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 231             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 232             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 233             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 234             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 235             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 236             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 237             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 238             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 239             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 240             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 241             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 242             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 243
 244             /* Calculate squared distance and things based on it */
 245             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 246             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 247             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 248             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 249             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 250             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 251             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 252             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 253             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 254
 255             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 256             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 257             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 258             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 259             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 260             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 261             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 262             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 263             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 264
 265             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 266
 267             fjx0             = _fjsp_setzero_v2r8();
 268             fjy0             = _fjsp_setzero_v2r8();
 269             fjz0             = _fjsp_setzero_v2r8();
 270             fjx1             = _fjsp_setzero_v2r8();
 271             fjy1             = _fjsp_setzero_v2r8();
 272             fjz1             = _fjsp_setzero_v2r8();
 273             fjx2             = _fjsp_setzero_v2r8();
 274             fjy2             = _fjsp_setzero_v2r8();
 275             fjz2             = _fjsp_setzero_v2r8();
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 285             itab_tmp         = _fjsp_dtox_v2r8(rt);
 286             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 287             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 288             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 289
 290             vfconv.i[0]     *= 4;
 291             vfconv.i[1]     *= 4;
 292
 293             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 294             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 295             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 296             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 297             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 298             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 299             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 300             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 301             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 302             velec            = _fjsp_mul_v2r8(qq00,VV);
 303             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 304             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
 305
 306             /* LENNARD-JONES DISPERSION/REPULSION */
 307
 308             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 309             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 310             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 311             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 312             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 313
 314             /* Update potential sum for this i atom from the interaction with this j atom. */
 315             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 316             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 317
 318             fscal            = _fjsp_add_v2r8(felec,fvdw);
 319
 320             /* Update vectorial force */
 321             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 322             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 323             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 324
 325             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 326             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 327             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = _fjsp_mul_v2r8(r01,vftabscale);
 337             itab_tmp         = _fjsp_dtox_v2r8(rt);
 338             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 339             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 340             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 341
 342             vfconv.i[0]     *= 4;
 343             vfconv.i[1]     *= 4;
 344
 345             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 346             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 347             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 348             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 349             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 350             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 351             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 352             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 353             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 354             velec            = _fjsp_mul_v2r8(qq01,VV);
 355             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 356             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,FF),_fjsp_mul_v2r8(vftabscale,rinv01)));
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 360
 361             fscal            = felec;
 362
 363             /* Update vectorial force */
 364             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 365             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 366             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 367
 368             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 369             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 370             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 377
 378             /* Calculate table index by multiplying r with table scale and truncate to integer */
 379             rt               = _fjsp_mul_v2r8(r02,vftabscale);
 380             itab_tmp         = _fjsp_dtox_v2r8(rt);
 381             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 382             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 383             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 384
 385             vfconv.i[0]     *= 4;
 386             vfconv.i[1]     *= 4;
 387
 388             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 389             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 390             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 391             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 392             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 393             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 394             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 395             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 396             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 397             velec            = _fjsp_mul_v2r8(qq02,VV);
 398             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 399             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,FF),_fjsp_mul_v2r8(vftabscale,rinv02)));
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             /* Update vectorial force */
 407             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 408             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 409             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 410
 411             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 412             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 413             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 420
 421             /* Calculate table index by multiplying r with table scale and truncate to integer */
 422             rt               = _fjsp_mul_v2r8(r10,vftabscale);
 423             itab_tmp         = _fjsp_dtox_v2r8(rt);
 424             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 425             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 426             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 427
 428             vfconv.i[0]     *= 4;
 429             vfconv.i[1]     *= 4;
 430
 431             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 432             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 433             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 434             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 435             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 436             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 437             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 438             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 439             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 440             velec            = _fjsp_mul_v2r8(qq10,VV);
 441             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 442             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 446
 447             fscal            = felec;
 448
 449             /* Update vectorial force */
 450             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 451             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 452             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 453
 454             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 455             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 456             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 463
 464             /* Calculate table index by multiplying r with table scale and truncate to integer */
 465             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 466             itab_tmp         = _fjsp_dtox_v2r8(rt);
 467             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 468             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 469             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 470
 471             vfconv.i[0]     *= 4;
 472             vfconv.i[1]     *= 4;
 473
 474             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 475             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 476             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 477             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 478             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 479             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 480             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 481             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 482             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 483             velec            = _fjsp_mul_v2r8(qq11,VV);
 484             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 485             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             /* Update vectorial force */
 493             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 494             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 495             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 496
 497             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 498             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 499             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 506
 507             /* Calculate table index by multiplying r with table scale and truncate to integer */
 508             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 509             itab_tmp         = _fjsp_dtox_v2r8(rt);
 510             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 511             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 512             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 513
 514             vfconv.i[0]     *= 4;
 515             vfconv.i[1]     *= 4;
 516
 517             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 518             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 519             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 520             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 521             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 522             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 523             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 524             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 525             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 526             velec            = _fjsp_mul_v2r8(qq12,VV);
 527             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 528             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 532
 533             fscal            = felec;
 534
 535             /* Update vectorial force */
 536             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 537             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 538             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 539
 540             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 541             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 542             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 549
 550             /* Calculate table index by multiplying r with table scale and truncate to integer */
 551             rt               = _fjsp_mul_v2r8(r20,vftabscale);
 552             itab_tmp         = _fjsp_dtox_v2r8(rt);
 553             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 554             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 555             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 556
 557             vfconv.i[0]     *= 4;
 558             vfconv.i[1]     *= 4;
 559
 560             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 561             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 562             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 563             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 564             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 565             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 566             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 567             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 568             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 569             velec            = _fjsp_mul_v2r8(qq20,VV);
 570             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 571             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             /* Update vectorial force */
 579             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 580             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 581             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 582
 583             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 584             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 585             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 592
 593             /* Calculate table index by multiplying r with table scale and truncate to integer */
 594             rt               = _fjsp_mul_v2r8(r21,vftabscale);
 595             itab_tmp         = _fjsp_dtox_v2r8(rt);
 596             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 597             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 598             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 599
 600             vfconv.i[0]     *= 4;
 601             vfconv.i[1]     *= 4;
 602
 603             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 604             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 605             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 606             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 607             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 608             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 609             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 610             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 611             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 612             velec            = _fjsp_mul_v2r8(qq21,VV);
 613             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 614             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
 615
 616             /* Update potential sum for this i atom from the interaction with this j atom. */
 617             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 618
 619             fscal            = felec;
 620
 621             /* Update vectorial force */
 622             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 623             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 624             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 625
 626             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 627             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 628             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 629
 630             /**************************
 631              * CALCULATE INTERACTIONS *
 632              **************************/
 633
 634             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 635
 636             /* Calculate table index by multiplying r with table scale and truncate to integer */
 637             rt               = _fjsp_mul_v2r8(r22,vftabscale);
 638             itab_tmp         = _fjsp_dtox_v2r8(rt);
 639             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 640             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 641             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 642
 643             vfconv.i[0]     *= 4;
 644             vfconv.i[1]     *= 4;
 645
 646             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 647             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 648             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 649             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 650             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 651             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
 652             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 653             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 654             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 655             velec            = _fjsp_mul_v2r8(qq22,VV);
 656             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 657             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
 658
 659             /* Update potential sum for this i atom from the interaction with this j atom. */
 660             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 661
 662             fscal            = felec;
 663
 664             /* Update vectorial force */
 665             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 666             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 667             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 668
 669             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 670             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 671             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 672
 673             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 674
 675             /* Inner loop uses 427 flops */
 676         }
 677
 678         if(jidx<j_index_end)
 679         {
 680
 681             jnrA             = jjnr[jidx];
 682             j_coord_offsetA  = DIM*jnrA;
 683
 684             /* load j atom coordinates */
 685             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 686                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 687
 688             /* Calculate displacement vector */
 689             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 690             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 691             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 692             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 693             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 694             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 695             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 696             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 697             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 698             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 699             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 700             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 701             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 702             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 703             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 704             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 705             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 706             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 707             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 708             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 709             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 710             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 711             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 712             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 713             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 714             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 715             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 716
 717             /* Calculate squared distance and things based on it */
 718             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 719             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 720             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 721             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 722             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 723             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 724             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 725             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 726             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 727
 728             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 729             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 730             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 731             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 732             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 733             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 734             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 735             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 736             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 737
 738             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 739
 740             fjx0             = _fjsp_setzero_v2r8();
 741             fjy0             = _fjsp_setzero_v2r8();
 742             fjz0             = _fjsp_setzero_v2r8();
 743             fjx1             = _fjsp_setzero_v2r8();
 744             fjy1             = _fjsp_setzero_v2r8();
 745             fjz1             = _fjsp_setzero_v2r8();
 746             fjx2             = _fjsp_setzero_v2r8();
 747             fjy2             = _fjsp_setzero_v2r8();
 748             fjz2             = _fjsp_setzero_v2r8();
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 755
 756             /* Calculate table index by multiplying r with table scale and truncate to integer */
 757             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 758             itab_tmp         = _fjsp_dtox_v2r8(rt);
 759             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 760             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 761             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 762
 763             vfconv.i[0]     *= 4;
 764             vfconv.i[1]     *= 4;
 765
 766             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 767             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 768             F                = _fjsp_setzero_v2r8();
 769             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 770             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 771             H                = _fjsp_setzero_v2r8();
 772             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 773             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 774             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 775             velec            = _fjsp_mul_v2r8(qq00,VV);
 776             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 777             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
 778
 779             /* LENNARD-JONES DISPERSION/REPULSION */
 780
 781             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 782             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 783             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 784             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 785             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 786
 787             /* Update potential sum for this i atom from the interaction with this j atom. */
 788             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 789             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 790             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 791             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 792
 793             fscal            = _fjsp_add_v2r8(felec,fvdw);
 794
 795             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 796
 797             /* Update vectorial force */
 798             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 799             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 800             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 801
 802             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 803             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 804             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 811
 812             /* Calculate table index by multiplying r with table scale and truncate to integer */
 813             rt               = _fjsp_mul_v2r8(r01,vftabscale);
 814             itab_tmp         = _fjsp_dtox_v2r8(rt);
 815             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 816             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 817             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 818
 819             vfconv.i[0]     *= 4;
 820             vfconv.i[1]     *= 4;
 821
 822             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 823             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 824             F                = _fjsp_setzero_v2r8();
 825             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 826             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 827             H                = _fjsp_setzero_v2r8();
 828             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 829             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 830             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 831             velec            = _fjsp_mul_v2r8(qq01,VV);
 832             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 833             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,FF),_fjsp_mul_v2r8(vftabscale,rinv01)));
 834
 835             /* Update potential sum for this i atom from the interaction with this j atom. */
 836             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 837             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 838
 839             fscal            = felec;
 840
 841             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 842
 843             /* Update vectorial force */
 844             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 845             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 846             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 847
 848             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 849             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 850             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 857
 858             /* Calculate table index by multiplying r with table scale and truncate to integer */
 859             rt               = _fjsp_mul_v2r8(r02,vftabscale);
 860             itab_tmp         = _fjsp_dtox_v2r8(rt);
 861             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 862             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 863             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 864
 865             vfconv.i[0]     *= 4;
 866             vfconv.i[1]     *= 4;
 867
 868             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 869             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 870             F                = _fjsp_setzero_v2r8();
 871             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 872             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 873             H                = _fjsp_setzero_v2r8();
 874             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 875             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 876             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 877             velec            = _fjsp_mul_v2r8(qq02,VV);
 878             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 879             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,FF),_fjsp_mul_v2r8(vftabscale,rinv02)));
 880
 881             /* Update potential sum for this i atom from the interaction with this j atom. */
 882             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 883             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 884
 885             fscal            = felec;
 886
 887             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 888
 889             /* Update vectorial force */
 890             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 891             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 892             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 893
 894             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 895             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 896             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 903
 904             /* Calculate table index by multiplying r with table scale and truncate to integer */
 905             rt               = _fjsp_mul_v2r8(r10,vftabscale);
 906             itab_tmp         = _fjsp_dtox_v2r8(rt);
 907             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 908             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 909             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 910
 911             vfconv.i[0]     *= 4;
 912             vfconv.i[1]     *= 4;
 913
 914             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 915             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 916             F                = _fjsp_setzero_v2r8();
 917             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 918             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 919             H                = _fjsp_setzero_v2r8();
 920             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 921             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 922             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 923             velec            = _fjsp_mul_v2r8(qq10,VV);
 924             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 925             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
 926
 927             /* Update potential sum for this i atom from the interaction with this j atom. */
 928             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 929             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 930
 931             fscal            = felec;
 932
 933             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 934
 935             /* Update vectorial force */
 936             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 937             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 938             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 939
 940             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 941             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 942             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 949
 950             /* Calculate table index by multiplying r with table scale and truncate to integer */
 951             rt               = _fjsp_mul_v2r8(r11,vftabscale);
 952             itab_tmp         = _fjsp_dtox_v2r8(rt);
 953             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 954             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 955             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 956
 957             vfconv.i[0]     *= 4;
 958             vfconv.i[1]     *= 4;
 959
 960             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 961             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 962             F                = _fjsp_setzero_v2r8();
 963             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 964             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
 965             H                = _fjsp_setzero_v2r8();
 966             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 967             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
 968             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 969             velec            = _fjsp_mul_v2r8(qq11,VV);
 970             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
 971             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
 972
 973             /* Update potential sum for this i atom from the interaction with this j atom. */
 974             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 975             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 976
 977             fscal            = felec;
 978
 979             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 980
 981             /* Update vectorial force */
 982             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 983             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 984             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 985
 986             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 987             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 988             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 995
 996             /* Calculate table index by multiplying r with table scale and truncate to integer */
 997             rt               = _fjsp_mul_v2r8(r12,vftabscale);
 998             itab_tmp         = _fjsp_dtox_v2r8(rt);
 999             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1000             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1001             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1002
1003             vfconv.i[0]     *= 4;
1004             vfconv.i[1]     *= 4;
1005
1006             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1007             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1008             F                = _fjsp_setzero_v2r8();
1009             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1010             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1011             H                = _fjsp_setzero_v2r8();
1012             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1013             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1014             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1015             velec            = _fjsp_mul_v2r8(qq12,VV);
1016             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1017             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
1018
1019             /* Update potential sum for this i atom from the interaction with this j atom. */
1020             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1021             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1026
1027             /* Update vectorial force */
1028             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1029             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1030             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1031
1032             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1033             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1034             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1035
1036             /**************************
1037              * CALCULATE INTERACTIONS *
1038              **************************/
1039
1040             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1041
1042             /* Calculate table index by multiplying r with table scale and truncate to integer */
1043             rt               = _fjsp_mul_v2r8(r20,vftabscale);
1044             itab_tmp         = _fjsp_dtox_v2r8(rt);
1045             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1046             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1047             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1048
1049             vfconv.i[0]     *= 4;
1050             vfconv.i[1]     *= 4;
1051
1052             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1053             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1054             F                = _fjsp_setzero_v2r8();
1055             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1056             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1057             H                = _fjsp_setzero_v2r8();
1058             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1059             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1060             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1061             velec            = _fjsp_mul_v2r8(qq20,VV);
1062             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1063             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1064
1065             /* Update potential sum for this i atom from the interaction with this j atom. */
1066             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1067             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1068
1069             fscal            = felec;
1070
1071             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1072
1073             /* Update vectorial force */
1074             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1075             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1076             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1077
1078             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1079             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1080             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1081
1082             /**************************
1083              * CALCULATE INTERACTIONS *
1084              **************************/
1085
1086             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1087
1088             /* Calculate table index by multiplying r with table scale and truncate to integer */
1089             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1090             itab_tmp         = _fjsp_dtox_v2r8(rt);
1091             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1092             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1093             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1094
1095             vfconv.i[0]     *= 4;
1096             vfconv.i[1]     *= 4;
1097
1098             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1099             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1100             F                = _fjsp_setzero_v2r8();
1101             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1102             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1103             H                = _fjsp_setzero_v2r8();
1104             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1105             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1106             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1107             velec            = _fjsp_mul_v2r8(qq21,VV);
1108             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1109             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1110
1111             /* Update potential sum for this i atom from the interaction with this j atom. */
1112             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1113             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1114
1115             fscal            = felec;
1116
1117             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1118
1119             /* Update vectorial force */
1120             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1121             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1122             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1123
1124             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1125             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1126             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1133
1134             /* Calculate table index by multiplying r with table scale and truncate to integer */
1135             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1136             itab_tmp         = _fjsp_dtox_v2r8(rt);
1137             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1138             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1139             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1140
1141             vfconv.i[0]     *= 4;
1142             vfconv.i[1]     *= 4;
1143
1144             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1145             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1146             F                = _fjsp_setzero_v2r8();
1147             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1148             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1149             H                = _fjsp_setzero_v2r8();
1150             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1151             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1152             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
1153             velec            = _fjsp_mul_v2r8(qq22,VV);
1154             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1155             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1156
1157             /* Update potential sum for this i atom from the interaction with this j atom. */
1158             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1159             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1160
1161             fscal            = felec;
1162
1163             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1164
1165             /* Update vectorial force */
1166             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1167             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1168             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1169
1170             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1171             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1172             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1173
1174             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1175
1176             /* Inner loop uses 427 flops */
1177         }
1178
1179         /* End of innermost loop */
1180
1181         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1182                                               f+i_coord_offset,fshift+i_shift_offset);
1183
1184         ggid                        = gid[iidx];
1185         /* Update potential energies */
1186         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1187         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1188
1189         /* Increment number of inner iterations */
1190         inneriter                  += j_index_end - j_index_start;
1191
1192         /* Outer loop uses 20 flops */
1193     }
1194
1195     /* Increment number of outer iterations */
1196     outeriter        += nri;
1197
1198     /* Update outer/inner flops */
1199
1200     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*427);
1201 }
1202 /*
1203  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
1204  * Electrostatics interaction: CubicSplineTable
1205  * VdW interaction:            LennardJones
1206  * Geometry:                   Water3-Water3
1207  * Calculate force/pot:        Force
1208  */
1209 void
1210 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
1211                     (t_nblist                    * gmx_restrict       nlist,
1212                      rvec                        * gmx_restrict          xx,
1213                      rvec                        * gmx_restrict          ff,
1214                      t_forcerec                  * gmx_restrict          fr,
1215                      t_mdatoms                   * gmx_restrict     mdatoms,
1216                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1217                      t_nrnb                      * gmx_restrict        nrnb)
1218 {
1219     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1220      * just 0 for non-waters.
1221      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1222      * jnr indices corresponding to data put in the four positions in the SIMD register.
1223      */
1224     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1225     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1226     int              jnrA,jnrB;
1227     int              j_coord_offsetA,j_coord_offsetB;
1228     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1229     real             rcutoff_scalar;
1230     real             *shiftvec,*fshift,*x,*f;
1231     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1232     int              vdwioffset0;
1233     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1234     int              vdwioffset1;
1235     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1236     int              vdwioffset2;
1237     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1238     int              vdwjidx0A,vdwjidx0B;
1239     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1240     int              vdwjidx1A,vdwjidx1B;
1241     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1242     int              vdwjidx2A,vdwjidx2B;
1243     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1244     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1245     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1246     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1247     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1248     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1249     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1250     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1251     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1252     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1253     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1254     real             *charge;
1255     int              nvdwtype;
1256     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1257     int              *vdwtype;
1258     real             *vdwparam;
1259     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1260     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1261     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1262     real             *vftab;
1263     _fjsp_v2r8       itab_tmp;
1264     _fjsp_v2r8       dummy_mask,cutoff_mask;
1265     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1266     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1267     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1268
1269     x                = xx[0];
1270     f                = ff[0];
1271
1272     nri              = nlist->nri;
1273     iinr             = nlist->iinr;
1274     jindex           = nlist->jindex;
1275     jjnr             = nlist->jjnr;
1276     shiftidx         = nlist->shift;
1277     gid              = nlist->gid;
1278     shiftvec         = fr->shift_vec[0];
1279     fshift           = fr->fshift[0];
1280     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1281     charge           = mdatoms->chargeA;
1282     nvdwtype         = fr->ntype;
1283     vdwparam         = fr->nbfp;
1284     vdwtype          = mdatoms->typeA;
1285
1286     vftab            = kernel_data->table_elec->data;
1287     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
1288
1289     /* Setup water-specific parameters */
1290     inr              = nlist->iinr[0];
1291     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1292     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1293     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1294     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1295
1296     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1297     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1298     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1299     vdwjidx0A        = 2*vdwtype[inr+0];
1300     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1301     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1302     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1303     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1304     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1305     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1306     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1307     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1308     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1309     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1310     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1311
1312     /* Avoid stupid compiler warnings */
1313     jnrA = jnrB = 0;
1314     j_coord_offsetA = 0;
1315     j_coord_offsetB = 0;
1316
1317     outeriter        = 0;
1318     inneriter        = 0;
1319
1320     /* Start outer loop over neighborlists */
1321     for(iidx=0; iidx<nri; iidx++)
1322     {
1323         /* Load shift vector for this list */
1324         i_shift_offset   = DIM*shiftidx[iidx];
1325
1326         /* Load limits for loop over neighbors */
1327         j_index_start    = jindex[iidx];
1328         j_index_end      = jindex[iidx+1];
1329
1330         /* Get outer coordinate index */
1331         inr              = iinr[iidx];
1332         i_coord_offset   = DIM*inr;
1333
1334         /* Load i particle coords and add shift vector */
1335         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1336                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1337
1338         fix0             = _fjsp_setzero_v2r8();
1339         fiy0             = _fjsp_setzero_v2r8();
1340         fiz0             = _fjsp_setzero_v2r8();
1341         fix1             = _fjsp_setzero_v2r8();
1342         fiy1             = _fjsp_setzero_v2r8();
1343         fiz1             = _fjsp_setzero_v2r8();
1344         fix2             = _fjsp_setzero_v2r8();
1345         fiy2             = _fjsp_setzero_v2r8();
1346         fiz2             = _fjsp_setzero_v2r8();
1347
1348         /* Start inner kernel loop */
1349         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1350         {
1351
1352             /* Get j neighbor index, and coordinate index */
1353             jnrA             = jjnr[jidx];
1354             jnrB             = jjnr[jidx+1];
1355             j_coord_offsetA  = DIM*jnrA;
1356             j_coord_offsetB  = DIM*jnrB;
1357
1358             /* load j atom coordinates */
1359             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1360                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1361
1362             /* Calculate displacement vector */
1363             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1364             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1365             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1366             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1367             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1368             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1369             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1370             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1371             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1372             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1373             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1374             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1375             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1376             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1377             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1378             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1379             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1380             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1381             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1382             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1383             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1384             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1385             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1386             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1387             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1388             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1389             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1390
1391             /* Calculate squared distance and things based on it */
1392             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1393             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1394             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1395             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1396             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1397             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1398             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1399             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1400             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1401
1402             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1403             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1404             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1405             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1406             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1407             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1408             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1409             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1410             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1411
1412             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1413
1414             fjx0             = _fjsp_setzero_v2r8();
1415             fjy0             = _fjsp_setzero_v2r8();
1416             fjz0             = _fjsp_setzero_v2r8();
1417             fjx1             = _fjsp_setzero_v2r8();
1418             fjy1             = _fjsp_setzero_v2r8();
1419             fjz1             = _fjsp_setzero_v2r8();
1420             fjx2             = _fjsp_setzero_v2r8();
1421             fjy2             = _fjsp_setzero_v2r8();
1422             fjz2             = _fjsp_setzero_v2r8();
1423
1424             /**************************
1425              * CALCULATE INTERACTIONS *
1426              **************************/
1427
1428             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1429
1430             /* Calculate table index by multiplying r with table scale and truncate to integer */
1431             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1432             itab_tmp         = _fjsp_dtox_v2r8(rt);
1433             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1434             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1435             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1436
1437             vfconv.i[0]     *= 4;
1438             vfconv.i[1]     *= 4;
1439
1440             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1441             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1442             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1443             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1444             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1445             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1446             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1447             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1448             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1449             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
1450
1451             /* LENNARD-JONES DISPERSION/REPULSION */
1452
1453             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1454             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1455
1456             fscal            = _fjsp_add_v2r8(felec,fvdw);
1457
1458             /* Update vectorial force */
1459             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1460             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1461             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1462
1463             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1464             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1465             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1466
1467             /**************************
1468              * CALCULATE INTERACTIONS *
1469              **************************/
1470
1471             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1472
1473             /* Calculate table index by multiplying r with table scale and truncate to integer */
1474             rt               = _fjsp_mul_v2r8(r01,vftabscale);
1475             itab_tmp         = _fjsp_dtox_v2r8(rt);
1476             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1477             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1478             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1479
1480             vfconv.i[0]     *= 4;
1481             vfconv.i[1]     *= 4;
1482
1483             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1484             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1485             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1486             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1487             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1488             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1489             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1490             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1491             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1492             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,FF),_fjsp_mul_v2r8(vftabscale,rinv01)));
1493
1494             fscal            = felec;
1495
1496             /* Update vectorial force */
1497             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1498             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1499             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1500
1501             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1502             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1503             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1504
1505             /**************************
1506              * CALCULATE INTERACTIONS *
1507              **************************/
1508
1509             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1510
1511             /* Calculate table index by multiplying r with table scale and truncate to integer */
1512             rt               = _fjsp_mul_v2r8(r02,vftabscale);
1513             itab_tmp         = _fjsp_dtox_v2r8(rt);
1514             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1515             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1516             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1517
1518             vfconv.i[0]     *= 4;
1519             vfconv.i[1]     *= 4;
1520
1521             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1522             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1523             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1524             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1525             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1526             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1527             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1528             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1529             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1530             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,FF),_fjsp_mul_v2r8(vftabscale,rinv02)));
1531
1532             fscal            = felec;
1533
1534             /* Update vectorial force */
1535             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1536             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1537             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1538
1539             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1540             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1541             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1548
1549             /* Calculate table index by multiplying r with table scale and truncate to integer */
1550             rt               = _fjsp_mul_v2r8(r10,vftabscale);
1551             itab_tmp         = _fjsp_dtox_v2r8(rt);
1552             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1553             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1554             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1555
1556             vfconv.i[0]     *= 4;
1557             vfconv.i[1]     *= 4;
1558
1559             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1560             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1561             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1562             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1563             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1564             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1565             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1566             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1567             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1568             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1569
1570             fscal            = felec;
1571
1572             /* Update vectorial force */
1573             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1574             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1575             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1576
1577             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1578             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1579             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1580
1581             /**************************
1582              * CALCULATE INTERACTIONS *
1583              **************************/
1584
1585             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1586
1587             /* Calculate table index by multiplying r with table scale and truncate to integer */
1588             rt               = _fjsp_mul_v2r8(r11,vftabscale);
1589             itab_tmp         = _fjsp_dtox_v2r8(rt);
1590             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1591             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1592             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1593
1594             vfconv.i[0]     *= 4;
1595             vfconv.i[1]     *= 4;
1596
1597             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1598             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1599             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1600             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1601             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1602             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1603             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1604             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1605             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1606             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
1607
1608             fscal            = felec;
1609
1610             /* Update vectorial force */
1611             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1612             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1613             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1614
1615             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1616             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1617             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1618
1619             /**************************
1620              * CALCULATE INTERACTIONS *
1621              **************************/
1622
1623             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1624
1625             /* Calculate table index by multiplying r with table scale and truncate to integer */
1626             rt               = _fjsp_mul_v2r8(r12,vftabscale);
1627             itab_tmp         = _fjsp_dtox_v2r8(rt);
1628             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1629             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1630             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1631
1632             vfconv.i[0]     *= 4;
1633             vfconv.i[1]     *= 4;
1634
1635             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1636             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1637             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1638             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1639             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1640             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1641             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1642             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1643             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1644             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
1645
1646             fscal            = felec;
1647
1648             /* Update vectorial force */
1649             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1650             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1651             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1652
1653             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1654             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1655             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1656
1657             /**************************
1658              * CALCULATE INTERACTIONS *
1659              **************************/
1660
1661             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1662
1663             /* Calculate table index by multiplying r with table scale and truncate to integer */
1664             rt               = _fjsp_mul_v2r8(r20,vftabscale);
1665             itab_tmp         = _fjsp_dtox_v2r8(rt);
1666             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1667             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1668             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1669
1670             vfconv.i[0]     *= 4;
1671             vfconv.i[1]     *= 4;
1672
1673             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1674             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1675             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1676             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1677             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1678             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1679             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1680             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1681             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1682             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1683
1684             fscal            = felec;
1685
1686             /* Update vectorial force */
1687             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1688             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1689             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1690
1691             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1692             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1693             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1694
1695             /**************************
1696              * CALCULATE INTERACTIONS *
1697              **************************/
1698
1699             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1700
1701             /* Calculate table index by multiplying r with table scale and truncate to integer */
1702             rt               = _fjsp_mul_v2r8(r21,vftabscale);
1703             itab_tmp         = _fjsp_dtox_v2r8(rt);
1704             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1705             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1706             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1707
1708             vfconv.i[0]     *= 4;
1709             vfconv.i[1]     *= 4;
1710
1711             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1712             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1713             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1714             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1715             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1716             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1717             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1718             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1719             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1720             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
1721
1722             fscal            = felec;
1723
1724             /* Update vectorial force */
1725             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1726             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1727             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1728
1729             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1730             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1731             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1732
1733             /**************************
1734              * CALCULATE INTERACTIONS *
1735              **************************/
1736
1737             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1738
1739             /* Calculate table index by multiplying r with table scale and truncate to integer */
1740             rt               = _fjsp_mul_v2r8(r22,vftabscale);
1741             itab_tmp         = _fjsp_dtox_v2r8(rt);
1742             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1743             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1744             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1745
1746             vfconv.i[0]     *= 4;
1747             vfconv.i[1]     *= 4;
1748
1749             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1750             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1751             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1752             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1753             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1754             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
1755             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1756             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1757             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1758             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
1759
1760             fscal            = felec;
1761
1762             /* Update vectorial force */
1763             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1764             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1765             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1766
1767             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1768             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1769             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1770
1771             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1772
1773             /* Inner loop uses 386 flops */
1774         }
1775
1776         if(jidx<j_index_end)
1777         {
1778
1779             jnrA             = jjnr[jidx];
1780             j_coord_offsetA  = DIM*jnrA;
1781
1782             /* load j atom coordinates */
1783             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1784                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1785
1786             /* Calculate displacement vector */
1787             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1788             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1789             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1790             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1791             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1792             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1793             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1794             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1795             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1796             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1797             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1798             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1799             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1800             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1801             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1802             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1803             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1804             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1805             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1806             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1807             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1808             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1809             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1810             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1811             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1812             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1813             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1814
1815             /* Calculate squared distance and things based on it */
1816             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1817             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1818             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1819             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1820             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1821             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1822             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1823             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1824             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1825
1826             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1827             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1828             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1829             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1830             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1831             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1832             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1833             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1834             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1835
1836             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1837
1838             fjx0             = _fjsp_setzero_v2r8();
1839             fjy0             = _fjsp_setzero_v2r8();
1840             fjz0             = _fjsp_setzero_v2r8();
1841             fjx1             = _fjsp_setzero_v2r8();
1842             fjy1             = _fjsp_setzero_v2r8();
1843             fjz1             = _fjsp_setzero_v2r8();
1844             fjx2             = _fjsp_setzero_v2r8();
1845             fjy2             = _fjsp_setzero_v2r8();
1846             fjz2             = _fjsp_setzero_v2r8();
1847
1848             /**************************
1849              * CALCULATE INTERACTIONS *
1850              **************************/
1851
1852             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1853
1854             /* Calculate table index by multiplying r with table scale and truncate to integer */
1855             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1856             itab_tmp         = _fjsp_dtox_v2r8(rt);
1857             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1858             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1859             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1860
1861             vfconv.i[0]     *= 4;
1862             vfconv.i[1]     *= 4;
1863
1864             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1865             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1866             F                = _fjsp_setzero_v2r8();
1867             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1868             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1869             H                = _fjsp_setzero_v2r8();
1870             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1871             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1872             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1873             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
1874
1875             /* LENNARD-JONES DISPERSION/REPULSION */
1876
1877             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1878             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1879
1880             fscal            = _fjsp_add_v2r8(felec,fvdw);
1881
1882             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1883
1884             /* Update vectorial force */
1885             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1886             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1887             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1888
1889             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1890             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1891             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1892
1893             /**************************
1894              * CALCULATE INTERACTIONS *
1895              **************************/
1896
1897             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1898
1899             /* Calculate table index by multiplying r with table scale and truncate to integer */
1900             rt               = _fjsp_mul_v2r8(r01,vftabscale);
1901             itab_tmp         = _fjsp_dtox_v2r8(rt);
1902             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1903             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1904             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1905
1906             vfconv.i[0]     *= 4;
1907             vfconv.i[1]     *= 4;
1908
1909             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1910             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1911             F                = _fjsp_setzero_v2r8();
1912             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1913             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1914             H                = _fjsp_setzero_v2r8();
1915             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1916             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1917             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1918             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,FF),_fjsp_mul_v2r8(vftabscale,rinv01)));
1919
1920             fscal            = felec;
1921
1922             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1923
1924             /* Update vectorial force */
1925             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1926             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1927             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1928
1929             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1930             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1931             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1938
1939             /* Calculate table index by multiplying r with table scale and truncate to integer */
1940             rt               = _fjsp_mul_v2r8(r02,vftabscale);
1941             itab_tmp         = _fjsp_dtox_v2r8(rt);
1942             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1943             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1944             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1945
1946             vfconv.i[0]     *= 4;
1947             vfconv.i[1]     *= 4;
1948
1949             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1950             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1951             F                = _fjsp_setzero_v2r8();
1952             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1953             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1954             H                = _fjsp_setzero_v2r8();
1955             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1956             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1957             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1958             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,FF),_fjsp_mul_v2r8(vftabscale,rinv02)));
1959
1960             fscal            = felec;
1961
1962             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1963
1964             /* Update vectorial force */
1965             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1966             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1967             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1968
1969             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1970             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1971             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1972
1973             /**************************
1974              * CALCULATE INTERACTIONS *
1975              **************************/
1976
1977             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1978
1979             /* Calculate table index by multiplying r with table scale and truncate to integer */
1980             rt               = _fjsp_mul_v2r8(r10,vftabscale);
1981             itab_tmp         = _fjsp_dtox_v2r8(rt);
1982             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1983             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1984             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1985
1986             vfconv.i[0]     *= 4;
1987             vfconv.i[1]     *= 4;
1988
1989             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1990             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1991             F                = _fjsp_setzero_v2r8();
1992             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1993             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1994             H                = _fjsp_setzero_v2r8();
1995             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1996             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1997             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1998             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1999
2000             fscal            = felec;
2001
2002             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2003
2004             /* Update vectorial force */
2005             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
2006             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2007             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2008
2009             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2010             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2011             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2012
2013             /**************************
2014              * CALCULATE INTERACTIONS *
2015              **************************/
2016
2017             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2018
2019             /* Calculate table index by multiplying r with table scale and truncate to integer */
2020             rt               = _fjsp_mul_v2r8(r11,vftabscale);
2021             itab_tmp         = _fjsp_dtox_v2r8(rt);
2022             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2023             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2024             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2025
2026             vfconv.i[0]     *= 4;
2027             vfconv.i[1]     *= 4;
2028
2029             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2030             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2031             F                = _fjsp_setzero_v2r8();
2032             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2033             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2034             H                = _fjsp_setzero_v2r8();
2035             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2036             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2037             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2038             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,FF),_fjsp_mul_v2r8(vftabscale,rinv11)));
2039
2040             fscal            = felec;
2041
2042             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2043
2044             /* Update vectorial force */
2045             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2046             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2047             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2048
2049             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2050             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2051             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2052
2053             /**************************
2054              * CALCULATE INTERACTIONS *
2055              **************************/
2056
2057             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2058
2059             /* Calculate table index by multiplying r with table scale and truncate to integer */
2060             rt               = _fjsp_mul_v2r8(r12,vftabscale);
2061             itab_tmp         = _fjsp_dtox_v2r8(rt);
2062             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2063             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2064             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2065
2066             vfconv.i[0]     *= 4;
2067             vfconv.i[1]     *= 4;
2068
2069             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2070             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2071             F                = _fjsp_setzero_v2r8();
2072             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2073             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2074             H                = _fjsp_setzero_v2r8();
2075             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2076             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2077             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2078             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,FF),_fjsp_mul_v2r8(vftabscale,rinv12)));
2079
2080             fscal            = felec;
2081
2082             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2083
2084             /* Update vectorial force */
2085             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2086             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2087             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2088
2089             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2090             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2091             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2092
2093             /**************************
2094              * CALCULATE INTERACTIONS *
2095              **************************/
2096
2097             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
2098
2099             /* Calculate table index by multiplying r with table scale and truncate to integer */
2100             rt               = _fjsp_mul_v2r8(r20,vftabscale);
2101             itab_tmp         = _fjsp_dtox_v2r8(rt);
2102             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2103             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2104             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2105
2106             vfconv.i[0]     *= 4;
2107             vfconv.i[1]     *= 4;
2108
2109             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2110             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2111             F                = _fjsp_setzero_v2r8();
2112             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2113             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2114             H                = _fjsp_setzero_v2r8();
2115             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2116             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2117             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2118             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
2119
2120             fscal            = felec;
2121
2122             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2123
2124             /* Update vectorial force */
2125             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
2126             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2127             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2128
2129             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2130             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2131             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2132
2133             /**************************
2134              * CALCULATE INTERACTIONS *
2135              **************************/
2136
2137             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2138
2139             /* Calculate table index by multiplying r with table scale and truncate to integer */
2140             rt               = _fjsp_mul_v2r8(r21,vftabscale);
2141             itab_tmp         = _fjsp_dtox_v2r8(rt);
2142             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2143             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2144             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2145
2146             vfconv.i[0]     *= 4;
2147             vfconv.i[1]     *= 4;
2148
2149             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2150             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2151             F                = _fjsp_setzero_v2r8();
2152             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2153             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2154             H                = _fjsp_setzero_v2r8();
2155             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2156             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2157             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2158             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,FF),_fjsp_mul_v2r8(vftabscale,rinv21)));
2159
2160             fscal            = felec;
2161
2162             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2163
2164             /* Update vectorial force */
2165             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2166             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2167             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2168
2169             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2170             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2171             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2172
2173             /**************************
2174              * CALCULATE INTERACTIONS *
2175              **************************/
2176
2177             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2178
2179             /* Calculate table index by multiplying r with table scale and truncate to integer */
2180             rt               = _fjsp_mul_v2r8(r22,vftabscale);
2181             itab_tmp         = _fjsp_dtox_v2r8(rt);
2182             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
2183             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
2184             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
2185
2186             vfconv.i[0]     *= 4;
2187             vfconv.i[1]     *= 4;
2188
2189             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2190             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
2191             F                = _fjsp_setzero_v2r8();
2192             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
2193             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
2194             H                = _fjsp_setzero_v2r8();
2195             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
2196             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
2197             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
2198             felec            = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,FF),_fjsp_mul_v2r8(vftabscale,rinv22)));
2199
2200             fscal            = felec;
2201
2202             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2203
2204             /* Update vectorial force */
2205             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2206             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2207             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2208
2209             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2210             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2211             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2212
2213             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2214
2215             /* Inner loop uses 386 flops */
2216         }
2217
2218         /* End of innermost loop */
2219
2220         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2221                                               f+i_coord_offset,fshift+i_shift_offset);
2222
2223         /* Increment number of inner iterations */
2224         inneriter                  += j_index_end - j_index_start;
2225
2226         /* Outer loop uses 18 flops */
2227     }
2228
2229     /* Increment number of outer iterations */
2230     outeriter        += nri;
2231
2232     /* Update outer/inner flops */
2233
2234     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*386);
2235 }