src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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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 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B;
  92     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B;
  94     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B;
  96     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 114     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 115     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 116     real             *vftab;
 117     _fjsp_v2r8       itab_tmp;
 118     _fjsp_v2r8       dummy_mask,cutoff_mask;
 119     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 120     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 121     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 122
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     vftab            = kernel_data->table_vdw->data;
 141     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 146     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 147     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 151     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 152     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 157     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 158     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 159     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 160     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 161     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 162     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 163     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 164     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170
 171     outeriter        = 0;
 172     inneriter        = 0;
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 190                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 191
 192         fix0             = _fjsp_setzero_v2r8();
 193         fiy0             = _fjsp_setzero_v2r8();
 194         fiz0             = _fjsp_setzero_v2r8();
 195         fix1             = _fjsp_setzero_v2r8();
 196         fiy1             = _fjsp_setzero_v2r8();
 197         fiz1             = _fjsp_setzero_v2r8();
 198         fix2             = _fjsp_setzero_v2r8();
 199         fiy2             = _fjsp_setzero_v2r8();
 200         fiz2             = _fjsp_setzero_v2r8();
 201         fix3             = _fjsp_setzero_v2r8();
 202         fiy3             = _fjsp_setzero_v2r8();
 203         fiz3             = _fjsp_setzero_v2r8();
 204
 205         /* Reset potential sums */
 206         velecsum         = _fjsp_setzero_v2r8();
 207         vvdwsum          = _fjsp_setzero_v2r8();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218
 219             /* load j atom coordinates */
 220             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 222                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 226             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 227             dz00             = _fjsp_sub_v2r8(iz0,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             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 235             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 236             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 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             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 244             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 245             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 246             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 247             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 248             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 249             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 250             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 251             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 252             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 253             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 254             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 258             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 259             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 260             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 261             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 262             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 263             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 264             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 265             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 266             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 267
 268             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 269             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 270             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 271             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 272             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 273             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 274             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 275             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 276             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 277             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 278
 279             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 280             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 281             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 282             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 283             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 284             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 285             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 286             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 287             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 288
 289             fjx0             = _fjsp_setzero_v2r8();
 290             fjy0             = _fjsp_setzero_v2r8();
 291             fjz0             = _fjsp_setzero_v2r8();
 292             fjx1             = _fjsp_setzero_v2r8();
 293             fjy1             = _fjsp_setzero_v2r8();
 294             fjz1             = _fjsp_setzero_v2r8();
 295             fjx2             = _fjsp_setzero_v2r8();
 296             fjy2             = _fjsp_setzero_v2r8();
 297             fjz2             = _fjsp_setzero_v2r8();
 298             fjx3             = _fjsp_setzero_v2r8();
 299             fjy3             = _fjsp_setzero_v2r8();
 300             fjz3             = _fjsp_setzero_v2r8();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 307
 308             /* Calculate table index by multiplying r with table scale and truncate to integer */
 309             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 310             itab_tmp         = _fjsp_dtox_v2r8(rt);
 311             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 312             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 313             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 314
 315             vfconv.i[0]     *= 8;
 316             vfconv.i[1]     *= 8;
 317
 318             /* CUBIC SPLINE TABLE DISPERSION */
 319             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 320             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 321             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 322             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 323             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 324             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 325             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 326             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 327             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 328             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 329             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 330
 331             /* CUBIC SPLINE TABLE REPULSION */
 332             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 333             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 334             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 335             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 336             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 337             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 338             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 339             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 340             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 341             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 342             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 343             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 344             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 348
 349             fscal            = fvdw;
 350
 351             /* Update vectorial force */
 352             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 353             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 354             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 355
 356             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 357             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 358             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             /* COULOMB ELECTROSTATICS */
 365             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 366             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             /* Update vectorial force */
 374             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 375             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 376             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 377
 378             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 379             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 380             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             /* COULOMB ELECTROSTATICS */
 387             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 388             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Update vectorial force */
 396             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 397             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 398             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 399
 400             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 401             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 402             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             /* COULOMB ELECTROSTATICS */
 409             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 410             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             /* Update vectorial force */
 418             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 419             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 420             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 421
 422             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 423             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 424             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             /* COULOMB ELECTROSTATICS */
 431             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 432             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Update vectorial force */
 440             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 441             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 442             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 443
 444             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 445             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 446             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /* COULOMB ELECTROSTATICS */
 453             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 454             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             /* Update vectorial force */
 462             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 463             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 464             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 465
 466             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 467             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 468             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* COULOMB ELECTROSTATICS */
 475             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 476             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Update vectorial force */
 484             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 485             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 486             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 487
 488             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 489             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 490             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             /* COULOMB ELECTROSTATICS */
 497             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 498             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 499
 500             /* Update potential sum for this i atom from the interaction with this j atom. */
 501             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             /* Update vectorial force */
 506             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 507             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 508             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 509
 510             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 511             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 512             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* COULOMB ELECTROSTATICS */
 519             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 520             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Update vectorial force */
 528             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 529             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 530             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 531
 532             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 533             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 534             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             /* COULOMB ELECTROSTATICS */
 541             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 542             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 543
 544             /* Update potential sum for this i atom from the interaction with this j atom. */
 545             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             /* Update vectorial force */
 550             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 551             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 552             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 553
 554             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 555             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 556             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 557
 558             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 559
 560             /* Inner loop uses 341 flops */
 561         }
 562
 563         if(jidx<j_index_end)
 564         {
 565
 566             jnrA             = jjnr[jidx];
 567             j_coord_offsetA  = DIM*jnrA;
 568
 569             /* load j atom coordinates */
 570             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 571                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 572                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 573
 574             /* Calculate displacement vector */
 575             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 576             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 577             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 578             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 579             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 580             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 581             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 582             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 583             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 584             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 585             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 586             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 587             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 588             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 589             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 590             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 591             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 592             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 593             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 594             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 595             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 596             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 597             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 598             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 599             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 600             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 601             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 602             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 603             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 604             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 605
 606             /* Calculate squared distance and things based on it */
 607             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 608             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 609             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 610             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 611             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 612             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 613             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 614             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 615             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 616             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 617
 618             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 619             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 620             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 621             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 622             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 623             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 624             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 625             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 626             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 627             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 628
 629             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 630             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 631             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 632             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 633             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 634             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 635             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 636             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 637             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 638
 639             fjx0             = _fjsp_setzero_v2r8();
 640             fjy0             = _fjsp_setzero_v2r8();
 641             fjz0             = _fjsp_setzero_v2r8();
 642             fjx1             = _fjsp_setzero_v2r8();
 643             fjy1             = _fjsp_setzero_v2r8();
 644             fjz1             = _fjsp_setzero_v2r8();
 645             fjx2             = _fjsp_setzero_v2r8();
 646             fjy2             = _fjsp_setzero_v2r8();
 647             fjz2             = _fjsp_setzero_v2r8();
 648             fjx3             = _fjsp_setzero_v2r8();
 649             fjy3             = _fjsp_setzero_v2r8();
 650             fjz3             = _fjsp_setzero_v2r8();
 651
 652             /**************************
 653              * CALCULATE INTERACTIONS *
 654              **************************/
 655
 656             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 657
 658             /* Calculate table index by multiplying r with table scale and truncate to integer */
 659             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 660             itab_tmp         = _fjsp_dtox_v2r8(rt);
 661             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 662             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 663             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 664
 665             vfconv.i[0]     *= 8;
 666             vfconv.i[1]     *= 8;
 667
 668             /* CUBIC SPLINE TABLE DISPERSION */
 669             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 670             F                = _fjsp_setzero_v2r8();
 671             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 672             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 673             H                = _fjsp_setzero_v2r8();
 674             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 675             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 676             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 677             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 678             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 679             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 680
 681             /* CUBIC SPLINE TABLE REPULSION */
 682             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 683             F                = _fjsp_setzero_v2r8();
 684             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 685             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 686             H                = _fjsp_setzero_v2r8();
 687             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 688             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 689             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 690             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 691             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 692             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 693             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 694             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 695
 696             /* Update potential sum for this i atom from the interaction with this j atom. */
 697             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 698             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 699
 700             fscal            = fvdw;
 701
 702             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 703
 704             /* Update vectorial force */
 705             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 706             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 707             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 708
 709             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 710             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 711             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 712
 713             /**************************
 714              * CALCULATE INTERACTIONS *
 715              **************************/
 716
 717             /* COULOMB ELECTROSTATICS */
 718             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 719             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 720
 721             /* Update potential sum for this i atom from the interaction with this j atom. */
 722             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 723             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 724
 725             fscal            = felec;
 726
 727             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 728
 729             /* Update vectorial force */
 730             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 731             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 732             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 733
 734             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 735             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 736             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 737
 738             /**************************
 739              * CALCULATE INTERACTIONS *
 740              **************************/
 741
 742             /* COULOMB ELECTROSTATICS */
 743             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 744             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 745
 746             /* Update potential sum for this i atom from the interaction with this j atom. */
 747             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 748             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 749
 750             fscal            = felec;
 751
 752             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 753
 754             /* Update vectorial force */
 755             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 756             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 757             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 758
 759             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 760             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 761             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 762
 763             /**************************
 764              * CALCULATE INTERACTIONS *
 765              **************************/
 766
 767             /* COULOMB ELECTROSTATICS */
 768             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 769             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 770
 771             /* Update potential sum for this i atom from the interaction with this j atom. */
 772             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 773             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 774
 775             fscal            = felec;
 776
 777             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 778
 779             /* Update vectorial force */
 780             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 781             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 782             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 783
 784             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 785             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 786             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 787
 788             /**************************
 789              * CALCULATE INTERACTIONS *
 790              **************************/
 791
 792             /* COULOMB ELECTROSTATICS */
 793             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 794             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 795
 796             /* Update potential sum for this i atom from the interaction with this j atom. */
 797             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 798             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 799
 800             fscal            = felec;
 801
 802             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 803
 804             /* Update vectorial force */
 805             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 806             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 807             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 808
 809             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 810             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 811             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 812
 813             /**************************
 814              * CALCULATE INTERACTIONS *
 815              **************************/
 816
 817             /* COULOMB ELECTROSTATICS */
 818             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 819             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 820
 821             /* Update potential sum for this i atom from the interaction with this j atom. */
 822             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 823             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 824
 825             fscal            = felec;
 826
 827             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 828
 829             /* Update vectorial force */
 830             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 831             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 832             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 833
 834             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 835             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 836             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             /* COULOMB ELECTROSTATICS */
 843             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 844             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 845
 846             /* Update potential sum for this i atom from the interaction with this j atom. */
 847             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 848             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 849
 850             fscal            = felec;
 851
 852             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 853
 854             /* Update vectorial force */
 855             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 856             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 857             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 858
 859             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 860             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 861             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             /* COULOMB ELECTROSTATICS */
 868             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 869             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 870
 871             /* Update potential sum for this i atom from the interaction with this j atom. */
 872             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 873             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 874
 875             fscal            = felec;
 876
 877             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 878
 879             /* Update vectorial force */
 880             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 881             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 882             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 883
 884             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 885             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 886             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             /* COULOMB ELECTROSTATICS */
 893             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 894             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 895
 896             /* Update potential sum for this i atom from the interaction with this j atom. */
 897             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 898             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 899
 900             fscal            = felec;
 901
 902             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 903
 904             /* Update vectorial force */
 905             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 906             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 907             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 908
 909             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 910             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 911             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             /* COULOMB ELECTROSTATICS */
 918             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 919             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 920
 921             /* Update potential sum for this i atom from the interaction with this j atom. */
 922             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 923             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 928
 929             /* Update vectorial force */
 930             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 931             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 932             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 933
 934             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 935             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 936             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 937
 938             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 939
 940             /* Inner loop uses 341 flops */
 941         }
 942
 943         /* End of innermost loop */
 944
 945         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 946                                               f+i_coord_offset,fshift+i_shift_offset);
 947
 948         ggid                        = gid[iidx];
 949         /* Update potential energies */
 950         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 951         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 952
 953         /* Increment number of inner iterations */
 954         inneriter                  += j_index_end - j_index_start;
 955
 956         /* Outer loop uses 26 flops */
 957     }
 958
 959     /* Increment number of outer iterations */
 960     outeriter        += nri;
 961
 962     /* Update outer/inner flops */
 963
 964     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*341);
 965 }
 966 /*
 967  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
 968  * Electrostatics interaction: Coulomb
 969  * VdW interaction:            CubicSplineTable
 970  * Geometry:                   Water4-Water4
 971  * Calculate force/pot:        Force
 972  */
 973 void
 974 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
 975                     (t_nblist                    * gmx_restrict       nlist,
 976                      rvec                        * gmx_restrict          xx,
 977                      rvec                        * gmx_restrict          ff,
 978                      t_forcerec                  * gmx_restrict          fr,
 979                      t_mdatoms                   * gmx_restrict     mdatoms,
 980                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 981                      t_nrnb                      * gmx_restrict        nrnb)
 982 {
 983     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 984      * just 0 for non-waters.
 985      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 986      * jnr indices corresponding to data put in the four positions in the SIMD register.
 987      */
 988     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 989     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 990     int              jnrA,jnrB;
 991     int              j_coord_offsetA,j_coord_offsetB;
 992     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 993     real             rcutoff_scalar;
 994     real             *shiftvec,*fshift,*x,*f;
 995     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 996     int              vdwioffset0;
 997     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 998     int              vdwioffset1;
 999     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1000     int              vdwioffset2;
1001     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1002     int              vdwioffset3;
1003     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1004     int              vdwjidx0A,vdwjidx0B;
1005     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1006     int              vdwjidx1A,vdwjidx1B;
1007     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1008     int              vdwjidx2A,vdwjidx2B;
1009     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1010     int              vdwjidx3A,vdwjidx3B;
1011     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1012     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1013     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1014     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1015     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1016     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1017     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1018     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1019     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1020     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1021     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1022     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1023     real             *charge;
1024     int              nvdwtype;
1025     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1026     int              *vdwtype;
1027     real             *vdwparam;
1028     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1029     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1030     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1031     real             *vftab;
1032     _fjsp_v2r8       itab_tmp;
1033     _fjsp_v2r8       dummy_mask,cutoff_mask;
1034     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1035     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1036     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1037
1038     x                = xx[0];
1039     f                = ff[0];
1040
1041     nri              = nlist->nri;
1042     iinr             = nlist->iinr;
1043     jindex           = nlist->jindex;
1044     jjnr             = nlist->jjnr;
1045     shiftidx         = nlist->shift;
1046     gid              = nlist->gid;
1047     shiftvec         = fr->shift_vec[0];
1048     fshift           = fr->fshift[0];
1049     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1050     charge           = mdatoms->chargeA;
1051     nvdwtype         = fr->ntype;
1052     vdwparam         = fr->nbfp;
1053     vdwtype          = mdatoms->typeA;
1054
1055     vftab            = kernel_data->table_vdw->data;
1056     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
1057
1058     /* Setup water-specific parameters */
1059     inr              = nlist->iinr[0];
1060     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1061     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1062     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1063     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1064
1065     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1066     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1067     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1068     vdwjidx0A        = 2*vdwtype[inr+0];
1069     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1070     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1071     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1072     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1073     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1074     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1075     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1076     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1077     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1078     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1079     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1080
1081     /* Avoid stupid compiler warnings */
1082     jnrA = jnrB = 0;
1083     j_coord_offsetA = 0;
1084     j_coord_offsetB = 0;
1085
1086     outeriter        = 0;
1087     inneriter        = 0;
1088
1089     /* Start outer loop over neighborlists */
1090     for(iidx=0; iidx<nri; iidx++)
1091     {
1092         /* Load shift vector for this list */
1093         i_shift_offset   = DIM*shiftidx[iidx];
1094
1095         /* Load limits for loop over neighbors */
1096         j_index_start    = jindex[iidx];
1097         j_index_end      = jindex[iidx+1];
1098
1099         /* Get outer coordinate index */
1100         inr              = iinr[iidx];
1101         i_coord_offset   = DIM*inr;
1102
1103         /* Load i particle coords and add shift vector */
1104         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1105                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1106
1107         fix0             = _fjsp_setzero_v2r8();
1108         fiy0             = _fjsp_setzero_v2r8();
1109         fiz0             = _fjsp_setzero_v2r8();
1110         fix1             = _fjsp_setzero_v2r8();
1111         fiy1             = _fjsp_setzero_v2r8();
1112         fiz1             = _fjsp_setzero_v2r8();
1113         fix2             = _fjsp_setzero_v2r8();
1114         fiy2             = _fjsp_setzero_v2r8();
1115         fiz2             = _fjsp_setzero_v2r8();
1116         fix3             = _fjsp_setzero_v2r8();
1117         fiy3             = _fjsp_setzero_v2r8();
1118         fiz3             = _fjsp_setzero_v2r8();
1119
1120         /* Start inner kernel loop */
1121         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1122         {
1123
1124             /* Get j neighbor index, and coordinate index */
1125             jnrA             = jjnr[jidx];
1126             jnrB             = jjnr[jidx+1];
1127             j_coord_offsetA  = DIM*jnrA;
1128             j_coord_offsetB  = DIM*jnrB;
1129
1130             /* load j atom coordinates */
1131             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1132                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1133                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1134
1135             /* Calculate displacement vector */
1136             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1137             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1138             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1139             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1140             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1141             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1142             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1143             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1144             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1145             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1146             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1147             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1148             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1149             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1150             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1151             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1152             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1153             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1154             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1155             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1156             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1157             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1158             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1159             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1160             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1161             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1162             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1163             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1164             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1165             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1166
1167             /* Calculate squared distance and things based on it */
1168             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1169             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1170             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1171             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1172             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1173             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1174             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1175             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1176             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1177             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1178
1179             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1180             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1181             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1182             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1183             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1184             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1185             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1186             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1187             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1188             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1189
1190             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1191             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1192             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1193             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1194             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1195             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1196             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1197             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1198             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1199
1200             fjx0             = _fjsp_setzero_v2r8();
1201             fjy0             = _fjsp_setzero_v2r8();
1202             fjz0             = _fjsp_setzero_v2r8();
1203             fjx1             = _fjsp_setzero_v2r8();
1204             fjy1             = _fjsp_setzero_v2r8();
1205             fjz1             = _fjsp_setzero_v2r8();
1206             fjx2             = _fjsp_setzero_v2r8();
1207             fjy2             = _fjsp_setzero_v2r8();
1208             fjz2             = _fjsp_setzero_v2r8();
1209             fjx3             = _fjsp_setzero_v2r8();
1210             fjy3             = _fjsp_setzero_v2r8();
1211             fjz3             = _fjsp_setzero_v2r8();
1212
1213             /**************************
1214              * CALCULATE INTERACTIONS *
1215              **************************/
1216
1217             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1218
1219             /* Calculate table index by multiplying r with table scale and truncate to integer */
1220             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1221             itab_tmp         = _fjsp_dtox_v2r8(rt);
1222             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1223             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1224             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1225
1226             vfconv.i[0]     *= 8;
1227             vfconv.i[1]     *= 8;
1228
1229             /* CUBIC SPLINE TABLE DISPERSION */
1230             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1231             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1232             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1233             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1234             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1235             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1236             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1237             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1238             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1239
1240             /* CUBIC SPLINE TABLE REPULSION */
1241             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1242             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1243             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1244             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1245             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1246             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1247             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1248             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1249             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1250             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1251
1252             fscal            = fvdw;
1253
1254             /* Update vectorial force */
1255             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1256             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1257             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1258
1259             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1260             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1261             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1262
1263             /**************************
1264              * CALCULATE INTERACTIONS *
1265              **************************/
1266
1267             /* COULOMB ELECTROSTATICS */
1268             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1269             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1270
1271             fscal            = felec;
1272
1273             /* Update vectorial force */
1274             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1275             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1276             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1277
1278             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1279             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1280             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1281
1282             /**************************
1283              * CALCULATE INTERACTIONS *
1284              **************************/
1285
1286             /* COULOMB ELECTROSTATICS */
1287             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1288             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1289
1290             fscal            = felec;
1291
1292             /* Update vectorial force */
1293             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1294             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1295             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1296
1297             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1298             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1299             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             /* COULOMB ELECTROSTATICS */
1306             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1307             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1308
1309             fscal            = felec;
1310
1311             /* Update vectorial force */
1312             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1313             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1314             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1315
1316             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1317             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1318             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1319
1320             /**************************
1321              * CALCULATE INTERACTIONS *
1322              **************************/
1323
1324             /* COULOMB ELECTROSTATICS */
1325             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1326             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1327
1328             fscal            = felec;
1329
1330             /* Update vectorial force */
1331             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1332             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1333             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1334
1335             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1336             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1337             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1338
1339             /**************************
1340              * CALCULATE INTERACTIONS *
1341              **************************/
1342
1343             /* COULOMB ELECTROSTATICS */
1344             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1345             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1346
1347             fscal            = felec;
1348
1349             /* Update vectorial force */
1350             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1351             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1352             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1353
1354             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1355             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1356             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1357
1358             /**************************
1359              * CALCULATE INTERACTIONS *
1360              **************************/
1361
1362             /* COULOMB ELECTROSTATICS */
1363             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1364             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1365
1366             fscal            = felec;
1367
1368             /* Update vectorial force */
1369             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1370             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1371             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1372
1373             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1374             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1375             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1376
1377             /**************************
1378              * CALCULATE INTERACTIONS *
1379              **************************/
1380
1381             /* COULOMB ELECTROSTATICS */
1382             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1383             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1384
1385             fscal            = felec;
1386
1387             /* Update vectorial force */
1388             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1389             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1390             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1391
1392             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1393             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1394             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1395
1396             /**************************
1397              * CALCULATE INTERACTIONS *
1398              **************************/
1399
1400             /* COULOMB ELECTROSTATICS */
1401             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1402             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1403
1404             fscal            = felec;
1405
1406             /* Update vectorial force */
1407             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1408             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1409             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1410
1411             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1412             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1413             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1414
1415             /**************************
1416              * CALCULATE INTERACTIONS *
1417              **************************/
1418
1419             /* COULOMB ELECTROSTATICS */
1420             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1421             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1422
1423             fscal            = felec;
1424
1425             /* Update vectorial force */
1426             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1427             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1428             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1429
1430             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1431             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1432             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1433
1434             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1435
1436             /* Inner loop uses 324 flops */
1437         }
1438
1439         if(jidx<j_index_end)
1440         {
1441
1442             jnrA             = jjnr[jidx];
1443             j_coord_offsetA  = DIM*jnrA;
1444
1445             /* load j atom coordinates */
1446             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1447                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1448                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1449
1450             /* Calculate displacement vector */
1451             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1452             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1453             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1454             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1455             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1456             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1457             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1458             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1459             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1460             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1461             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1462             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1463             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1464             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1465             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1466             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1467             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1468             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1469             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1470             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1471             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1472             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1473             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1474             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1475             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1476             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1477             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1478             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1479             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1480             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1481
1482             /* Calculate squared distance and things based on it */
1483             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1484             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1485             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1486             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1487             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1488             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1489             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1490             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1491             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1492             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1493
1494             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1495             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1496             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1497             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1498             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1499             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1500             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1501             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1502             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1503             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1504
1505             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1506             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1507             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1508             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1509             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1510             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1511             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1512             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1513             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1514
1515             fjx0             = _fjsp_setzero_v2r8();
1516             fjy0             = _fjsp_setzero_v2r8();
1517             fjz0             = _fjsp_setzero_v2r8();
1518             fjx1             = _fjsp_setzero_v2r8();
1519             fjy1             = _fjsp_setzero_v2r8();
1520             fjz1             = _fjsp_setzero_v2r8();
1521             fjx2             = _fjsp_setzero_v2r8();
1522             fjy2             = _fjsp_setzero_v2r8();
1523             fjz2             = _fjsp_setzero_v2r8();
1524             fjx3             = _fjsp_setzero_v2r8();
1525             fjy3             = _fjsp_setzero_v2r8();
1526             fjz3             = _fjsp_setzero_v2r8();
1527
1528             /**************************
1529              * CALCULATE INTERACTIONS *
1530              **************************/
1531
1532             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1533
1534             /* Calculate table index by multiplying r with table scale and truncate to integer */
1535             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1536             itab_tmp         = _fjsp_dtox_v2r8(rt);
1537             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1538             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1539             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1540
1541             vfconv.i[0]     *= 8;
1542             vfconv.i[1]     *= 8;
1543
1544             /* CUBIC SPLINE TABLE DISPERSION */
1545             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1546             F                = _fjsp_setzero_v2r8();
1547             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1548             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1549             H                = _fjsp_setzero_v2r8();
1550             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1551             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1552             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1553             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1554
1555             /* CUBIC SPLINE TABLE REPULSION */
1556             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1557             F                = _fjsp_setzero_v2r8();
1558             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1559             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1560             H                = _fjsp_setzero_v2r8();
1561             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1562             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1563             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1564             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1565             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1566
1567             fscal            = fvdw;
1568
1569             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1570
1571             /* Update vectorial force */
1572             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1573             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1574             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1575
1576             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1577             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1578             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1579
1580             /**************************
1581              * CALCULATE INTERACTIONS *
1582              **************************/
1583
1584             /* COULOMB ELECTROSTATICS */
1585             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1586             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1587
1588             fscal            = felec;
1589
1590             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1591
1592             /* Update vectorial force */
1593             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1594             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1595             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1596
1597             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1598             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1599             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1600
1601             /**************************
1602              * CALCULATE INTERACTIONS *
1603              **************************/
1604
1605             /* COULOMB ELECTROSTATICS */
1606             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1607             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1608
1609             fscal            = felec;
1610
1611             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1612
1613             /* Update vectorial force */
1614             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1615             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1616             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1617
1618             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1619             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1620             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1621
1622             /**************************
1623              * CALCULATE INTERACTIONS *
1624              **************************/
1625
1626             /* COULOMB ELECTROSTATICS */
1627             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1628             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1629
1630             fscal            = felec;
1631
1632             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1633
1634             /* Update vectorial force */
1635             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1636             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1637             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1638
1639             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1640             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1641             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1642
1643             /**************************
1644              * CALCULATE INTERACTIONS *
1645              **************************/
1646
1647             /* COULOMB ELECTROSTATICS */
1648             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1649             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1650
1651             fscal            = felec;
1652
1653             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1654
1655             /* Update vectorial force */
1656             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1657             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1658             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1659
1660             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1661             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1662             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1663
1664             /**************************
1665              * CALCULATE INTERACTIONS *
1666              **************************/
1667
1668             /* COULOMB ELECTROSTATICS */
1669             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1670             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1671
1672             fscal            = felec;
1673
1674             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1675
1676             /* Update vectorial force */
1677             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1678             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1679             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1680
1681             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1682             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1683             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1684
1685             /**************************
1686              * CALCULATE INTERACTIONS *
1687              **************************/
1688
1689             /* COULOMB ELECTROSTATICS */
1690             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1691             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1692
1693             fscal            = felec;
1694
1695             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1696
1697             /* Update vectorial force */
1698             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1699             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1700             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1701
1702             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1703             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1704             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1705
1706             /**************************
1707              * CALCULATE INTERACTIONS *
1708              **************************/
1709
1710             /* COULOMB ELECTROSTATICS */
1711             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1712             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1713
1714             fscal            = felec;
1715
1716             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1717
1718             /* Update vectorial force */
1719             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1720             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1721             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1722
1723             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1724             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1725             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1726
1727             /**************************
1728              * CALCULATE INTERACTIONS *
1729              **************************/
1730
1731             /* COULOMB ELECTROSTATICS */
1732             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1733             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1734
1735             fscal            = felec;
1736
1737             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1738
1739             /* Update vectorial force */
1740             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1741             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1742             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1743
1744             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1745             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1746             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1747
1748             /**************************
1749              * CALCULATE INTERACTIONS *
1750              **************************/
1751
1752             /* COULOMB ELECTROSTATICS */
1753             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1754             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1755
1756             fscal            = felec;
1757
1758             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1759
1760             /* Update vectorial force */
1761             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1762             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1763             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1764
1765             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1766             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1767             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1768
1769             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1770
1771             /* Inner loop uses 324 flops */
1772         }
1773
1774         /* End of innermost loop */
1775
1776         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1777                                               f+i_coord_offset,fshift+i_shift_offset);
1778
1779         /* Increment number of inner iterations */
1780         inneriter                  += j_index_end - j_index_start;
1781
1782         /* Outer loop uses 24 flops */
1783     }
1784
1785     /* Increment number of outer iterations */
1786     outeriter        += nri;
1787
1788     /* Update outer/inner flops */
1789
1790     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);
1791 }