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
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
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  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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     int              vdwjidx3A,vdwjidx3B;
  94     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 112     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 113     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 114     real             *vftab;
 115     _fjsp_v2r8       itab_tmp;
 116     _fjsp_v2r8       dummy_mask,cutoff_mask;
 117     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 118     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 119     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 120
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     vftab            = kernel_data->table_vdw->data;
 139     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 144     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 145     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 149     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 150     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 151     vdwjidx0A        = 2*vdwtype[inr+0];
 152     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 155     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 156     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 157     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 158     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 159     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 160     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 161     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 162     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 163
 164     /* Avoid stupid compiler warnings */
 165     jnrA = jnrB = 0;
 166     j_coord_offsetA = 0;
 167     j_coord_offsetB = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 189
 190         fix0             = _fjsp_setzero_v2r8();
 191         fiy0             = _fjsp_setzero_v2r8();
 192         fiz0             = _fjsp_setzero_v2r8();
 193         fix1             = _fjsp_setzero_v2r8();
 194         fiy1             = _fjsp_setzero_v2r8();
 195         fiz1             = _fjsp_setzero_v2r8();
 196         fix2             = _fjsp_setzero_v2r8();
 197         fiy2             = _fjsp_setzero_v2r8();
 198         fiz2             = _fjsp_setzero_v2r8();
 199         fix3             = _fjsp_setzero_v2r8();
 200         fiy3             = _fjsp_setzero_v2r8();
 201         fiz3             = _fjsp_setzero_v2r8();
 202
 203         /* Reset potential sums */
 204         velecsum         = _fjsp_setzero_v2r8();
 205         vvdwsum          = _fjsp_setzero_v2r8();
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 209         {
 210
 211             /* Get j neighbor index, and coordinate index */
 212             jnrA             = jjnr[jidx];
 213             jnrB             = jjnr[jidx+1];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216
 217             /* load j atom coordinates */
 218             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 219                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 220                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 224             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 225             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 226             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 227             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 228             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 229             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 230             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 231             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 232             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 233             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 234             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 235             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 236             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 237             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 238             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 239             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 240             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 241             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 242             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 243             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 244             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 245             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 246             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 247             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 248             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 249             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 250             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 251             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 252             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 256             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 257             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 258             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 259             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 260             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 261             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 262             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 263             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 264             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 265
 266             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 267             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 268             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 269             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 270             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 271             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 272             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 273             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 274             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 275             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 276
 277             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 278             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 279             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 280             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 281             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 282             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 283             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 284             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 285             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 286
 287             fjx0             = _fjsp_setzero_v2r8();
 288             fjy0             = _fjsp_setzero_v2r8();
 289             fjz0             = _fjsp_setzero_v2r8();
 290             fjx1             = _fjsp_setzero_v2r8();
 291             fjy1             = _fjsp_setzero_v2r8();
 292             fjz1             = _fjsp_setzero_v2r8();
 293             fjx2             = _fjsp_setzero_v2r8();
 294             fjy2             = _fjsp_setzero_v2r8();
 295             fjz2             = _fjsp_setzero_v2r8();
 296             fjx3             = _fjsp_setzero_v2r8();
 297             fjy3             = _fjsp_setzero_v2r8();
 298             fjz3             = _fjsp_setzero_v2r8();
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 305
 306             /* Calculate table index by multiplying r with table scale and truncate to integer */
 307             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 308             itab_tmp         = _fjsp_dtox_v2r8(rt);
 309             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 310             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 311             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 312
 313             vfconv.i[0]     *= 8;
 314             vfconv.i[1]     *= 8;
 315
 316             /* CUBIC SPLINE TABLE DISPERSION */
 317             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 318             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 319             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 320             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 321             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 322             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 323             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 324             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 325             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 326             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 327             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 328
 329             /* CUBIC SPLINE TABLE REPULSION */
 330             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 331             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 332             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 333             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 334             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 335             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 336             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 337             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 338             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 339             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 340             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 341             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 342             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 343
 344             /* Update potential sum for this i atom from the interaction with this j atom. */
 345             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 346
 347             fscal            = fvdw;
 348
 349             /* Update vectorial force */
 350             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 351             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 352             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 353
 354             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 355             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 356             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             /* COULOMB ELECTROSTATICS */
 363             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 364             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 365
 366             /* Update potential sum for this i atom from the interaction with this j atom. */
 367             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 368
 369             fscal            = felec;
 370
 371             /* Update vectorial force */
 372             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 373             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 374             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 375
 376             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 377             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 378             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             /* COULOMB ELECTROSTATICS */
 385             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 386             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 390
 391             fscal            = felec;
 392
 393             /* Update vectorial force */
 394             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 395             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 396             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 397
 398             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 399             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 400             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             /* COULOMB ELECTROSTATICS */
 407             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 408             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             /* Update vectorial force */
 416             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 417             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 418             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 419
 420             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 421             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 422             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 423
 424             /**************************
 425              * CALCULATE INTERACTIONS *
 426              **************************/
 427
 428             /* COULOMB ELECTROSTATICS */
 429             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 430             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 434
 435             fscal            = felec;
 436
 437             /* Update vectorial force */
 438             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 439             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 440             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 441
 442             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 443             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 444             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* COULOMB ELECTROSTATICS */
 451             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 452             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             /* Update vectorial force */
 460             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 461             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 462             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 463
 464             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 465             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 466             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             /* COULOMB ELECTROSTATICS */
 473             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 474             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             /* Update vectorial force */
 482             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 483             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 484             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 485
 486             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 487             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 488             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             /* COULOMB ELECTROSTATICS */
 495             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 496             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 497
 498             /* Update potential sum for this i atom from the interaction with this j atom. */
 499             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             /* Update vectorial force */
 504             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 505             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 506             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 507
 508             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 509             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 510             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             /* COULOMB ELECTROSTATICS */
 517             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 518             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             /* Update vectorial force */
 526             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 527             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 528             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 529
 530             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 531             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 532             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             /* COULOMB ELECTROSTATICS */
 539             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 540             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 541
 542             /* Update potential sum for this i atom from the interaction with this j atom. */
 543             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             /* Update vectorial force */
 548             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 549             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 550             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 551
 552             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 553             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 554             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 555
 556             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);
 557
 558             /* Inner loop uses 341 flops */
 559         }
 560
 561         if(jidx<j_index_end)
 562         {
 563
 564             jnrA             = jjnr[jidx];
 565             j_coord_offsetA  = DIM*jnrA;
 566
 567             /* load j atom coordinates */
 568             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 569                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 570                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 571
 572             /* Calculate displacement vector */
 573             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 574             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 575             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 576             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 577             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 578             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 579             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 580             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 581             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 582             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 583             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 584             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 585             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 586             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 587             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 588             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 589             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 590             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 591             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 592             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 593             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 594             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 595             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 596             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 597             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 598             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 599             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 600             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 601             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 602             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 603
 604             /* Calculate squared distance and things based on it */
 605             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 606             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 607             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 608             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 609             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 610             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 611             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 612             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 613             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 614             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 615
 616             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 617             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 618             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 619             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 620             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 621             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 622             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 623             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 624             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 625             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 626
 627             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 628             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 629             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 630             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 631             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 632             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 633             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 634             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 635             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 636
 637             fjx0             = _fjsp_setzero_v2r8();
 638             fjy0             = _fjsp_setzero_v2r8();
 639             fjz0             = _fjsp_setzero_v2r8();
 640             fjx1             = _fjsp_setzero_v2r8();
 641             fjy1             = _fjsp_setzero_v2r8();
 642             fjz1             = _fjsp_setzero_v2r8();
 643             fjx2             = _fjsp_setzero_v2r8();
 644             fjy2             = _fjsp_setzero_v2r8();
 645             fjz2             = _fjsp_setzero_v2r8();
 646             fjx3             = _fjsp_setzero_v2r8();
 647             fjy3             = _fjsp_setzero_v2r8();
 648             fjz3             = _fjsp_setzero_v2r8();
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 655
 656             /* Calculate table index by multiplying r with table scale and truncate to integer */
 657             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 658             itab_tmp         = _fjsp_dtox_v2r8(rt);
 659             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 660             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 661             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 662
 663             vfconv.i[0]     *= 8;
 664             vfconv.i[1]     *= 8;
 665
 666             /* CUBIC SPLINE TABLE DISPERSION */
 667             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 668             F                = _fjsp_setzero_v2r8();
 669             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 670             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 671             H                = _fjsp_setzero_v2r8();
 672             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 673             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 674             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 675             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 676             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 677             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 678
 679             /* CUBIC SPLINE TABLE REPULSION */
 680             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 681             F                = _fjsp_setzero_v2r8();
 682             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 683             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 684             H                = _fjsp_setzero_v2r8();
 685             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 686             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 687             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 688             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 689             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 690             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 691             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 692             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 693
 694             /* Update potential sum for this i atom from the interaction with this j atom. */
 695             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 696             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 697
 698             fscal            = fvdw;
 699
 700             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 701
 702             /* Update vectorial force */
 703             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 704             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 705             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 706
 707             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 708             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 709             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 710
 711             /**************************
 712              * CALCULATE INTERACTIONS *
 713              **************************/
 714
 715             /* COULOMB ELECTROSTATICS */
 716             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 717             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 718
 719             /* Update potential sum for this i atom from the interaction with this j atom. */
 720             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 721             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 722
 723             fscal            = felec;
 724
 725             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 726
 727             /* Update vectorial force */
 728             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 729             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 730             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 731
 732             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 733             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 734             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 735
 736             /**************************
 737              * CALCULATE INTERACTIONS *
 738              **************************/
 739
 740             /* COULOMB ELECTROSTATICS */
 741             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 742             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 743
 744             /* Update potential sum for this i atom from the interaction with this j atom. */
 745             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 746             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 747
 748             fscal            = felec;
 749
 750             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 751
 752             /* Update vectorial force */
 753             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 754             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 755             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 756
 757             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 758             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 759             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 760
 761             /**************************
 762              * CALCULATE INTERACTIONS *
 763              **************************/
 764
 765             /* COULOMB ELECTROSTATICS */
 766             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 767             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 768
 769             /* Update potential sum for this i atom from the interaction with this j atom. */
 770             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 771             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 772
 773             fscal            = felec;
 774
 775             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 776
 777             /* Update vectorial force */
 778             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 779             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 780             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 781
 782             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 783             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 784             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 785
 786             /**************************
 787              * CALCULATE INTERACTIONS *
 788              **************************/
 789
 790             /* COULOMB ELECTROSTATICS */
 791             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 792             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 793
 794             /* Update potential sum for this i atom from the interaction with this j atom. */
 795             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 796             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 797
 798             fscal            = felec;
 799
 800             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 801
 802             /* Update vectorial force */
 803             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 804             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 805             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 806
 807             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 808             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 809             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 810
 811             /**************************
 812              * CALCULATE INTERACTIONS *
 813              **************************/
 814
 815             /* COULOMB ELECTROSTATICS */
 816             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 817             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 818
 819             /* Update potential sum for this i atom from the interaction with this j atom. */
 820             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 821             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 826
 827             /* Update vectorial force */
 828             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 829             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 830             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 831
 832             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 833             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 834             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             /* COULOMB ELECTROSTATICS */
 841             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 842             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 843
 844             /* Update potential sum for this i atom from the interaction with this j atom. */
 845             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 846             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 847
 848             fscal            = felec;
 849
 850             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 851
 852             /* Update vectorial force */
 853             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 854             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 855             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 856
 857             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 858             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 859             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             /* COULOMB ELECTROSTATICS */
 866             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 867             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 871             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 872
 873             fscal            = felec;
 874
 875             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 876
 877             /* Update vectorial force */
 878             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 879             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 880             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 881
 882             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 883             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 884             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             /* COULOMB ELECTROSTATICS */
 891             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 892             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 893
 894             /* Update potential sum for this i atom from the interaction with this j atom. */
 895             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 896             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 897
 898             fscal            = felec;
 899
 900             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 901
 902             /* Update vectorial force */
 903             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 904             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 905             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 906
 907             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 908             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 909             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             /* COULOMB ELECTROSTATICS */
 916             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 917             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 918
 919             /* Update potential sum for this i atom from the interaction with this j atom. */
 920             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 921             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 922
 923             fscal            = felec;
 924
 925             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 926
 927             /* Update vectorial force */
 928             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 929             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 930             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 931
 932             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 933             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 934             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 935
 936             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 937
 938             /* Inner loop uses 341 flops */
 939         }
 940
 941         /* End of innermost loop */
 942
 943         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 944                                               f+i_coord_offset,fshift+i_shift_offset);
 945
 946         ggid                        = gid[iidx];
 947         /* Update potential energies */
 948         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 949         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 950
 951         /* Increment number of inner iterations */
 952         inneriter                  += j_index_end - j_index_start;
 953
 954         /* Outer loop uses 26 flops */
 955     }
 956
 957     /* Increment number of outer iterations */
 958     outeriter        += nri;
 959
 960     /* Update outer/inner flops */
 961
 962     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*341);
 963 }
 964 /*
 965  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
 966  * Electrostatics interaction: Coulomb
 967  * VdW interaction:            CubicSplineTable
 968  * Geometry:                   Water4-Water4
 969  * Calculate force/pot:        Force
 970  */
 971 void
 972 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sparc64_hpc_ace_double
 973                     (t_nblist                    * gmx_restrict       nlist,
 974                      rvec                        * gmx_restrict          xx,
 975                      rvec                        * gmx_restrict          ff,
 976                      t_forcerec                  * gmx_restrict          fr,
 977                      t_mdatoms                   * gmx_restrict     mdatoms,
 978                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 979                      t_nrnb                      * gmx_restrict        nrnb)
 980 {
 981     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 982      * just 0 for non-waters.
 983      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 984      * jnr indices corresponding to data put in the four positions in the SIMD register.
 985      */
 986     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 987     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 988     int              jnrA,jnrB;
 989     int              j_coord_offsetA,j_coord_offsetB;
 990     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 991     real             rcutoff_scalar;
 992     real             *shiftvec,*fshift,*x,*f;
 993     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 994     int              vdwioffset0;
 995     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 996     int              vdwioffset1;
 997     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 998     int              vdwioffset2;
 999     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1000     int              vdwioffset3;
1001     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1002     int              vdwjidx0A,vdwjidx0B;
1003     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1004     int              vdwjidx1A,vdwjidx1B;
1005     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1006     int              vdwjidx2A,vdwjidx2B;
1007     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1008     int              vdwjidx3A,vdwjidx3B;
1009     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1010     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1011     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1012     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1013     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1014     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1015     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1016     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1017     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1018     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1019     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1020     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1021     real             *charge;
1022     int              nvdwtype;
1023     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1024     int              *vdwtype;
1025     real             *vdwparam;
1026     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1027     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1028     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1029     real             *vftab;
1030     _fjsp_v2r8       itab_tmp;
1031     _fjsp_v2r8       dummy_mask,cutoff_mask;
1032     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1033     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1034     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1035
1036     x                = xx[0];
1037     f                = ff[0];
1038
1039     nri              = nlist->nri;
1040     iinr             = nlist->iinr;
1041     jindex           = nlist->jindex;
1042     jjnr             = nlist->jjnr;
1043     shiftidx         = nlist->shift;
1044     gid              = nlist->gid;
1045     shiftvec         = fr->shift_vec[0];
1046     fshift           = fr->fshift[0];
1047     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1048     charge           = mdatoms->chargeA;
1049     nvdwtype         = fr->ntype;
1050     vdwparam         = fr->nbfp;
1051     vdwtype          = mdatoms->typeA;
1052
1053     vftab            = kernel_data->table_vdw->data;
1054     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
1055
1056     /* Setup water-specific parameters */
1057     inr              = nlist->iinr[0];
1058     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1059     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1060     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1061     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1062
1063     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1064     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1065     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1066     vdwjidx0A        = 2*vdwtype[inr+0];
1067     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1068     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1069     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1070     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1071     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1072     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1073     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1074     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1075     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1076     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1077     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1078
1079     /* Avoid stupid compiler warnings */
1080     jnrA = jnrB = 0;
1081     j_coord_offsetA = 0;
1082     j_coord_offsetB = 0;
1083
1084     outeriter        = 0;
1085     inneriter        = 0;
1086
1087     /* Start outer loop over neighborlists */
1088     for(iidx=0; iidx<nri; iidx++)
1089     {
1090         /* Load shift vector for this list */
1091         i_shift_offset   = DIM*shiftidx[iidx];
1092
1093         /* Load limits for loop over neighbors */
1094         j_index_start    = jindex[iidx];
1095         j_index_end      = jindex[iidx+1];
1096
1097         /* Get outer coordinate index */
1098         inr              = iinr[iidx];
1099         i_coord_offset   = DIM*inr;
1100
1101         /* Load i particle coords and add shift vector */
1102         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1103                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1104
1105         fix0             = _fjsp_setzero_v2r8();
1106         fiy0             = _fjsp_setzero_v2r8();
1107         fiz0             = _fjsp_setzero_v2r8();
1108         fix1             = _fjsp_setzero_v2r8();
1109         fiy1             = _fjsp_setzero_v2r8();
1110         fiz1             = _fjsp_setzero_v2r8();
1111         fix2             = _fjsp_setzero_v2r8();
1112         fiy2             = _fjsp_setzero_v2r8();
1113         fiz2             = _fjsp_setzero_v2r8();
1114         fix3             = _fjsp_setzero_v2r8();
1115         fiy3             = _fjsp_setzero_v2r8();
1116         fiz3             = _fjsp_setzero_v2r8();
1117
1118         /* Start inner kernel loop */
1119         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1120         {
1121
1122             /* Get j neighbor index, and coordinate index */
1123             jnrA             = jjnr[jidx];
1124             jnrB             = jjnr[jidx+1];
1125             j_coord_offsetA  = DIM*jnrA;
1126             j_coord_offsetB  = DIM*jnrB;
1127
1128             /* load j atom coordinates */
1129             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1130                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1131                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1132
1133             /* Calculate displacement vector */
1134             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1135             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1136             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1137             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1138             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1139             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1140             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1141             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1142             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1143             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1144             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1145             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1146             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1147             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1148             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1149             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1150             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1151             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1152             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1153             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1154             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1155             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1156             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1157             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1158             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1159             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1160             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1161             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1162             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1163             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1164
1165             /* Calculate squared distance and things based on it */
1166             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1167             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1168             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1169             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1170             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1171             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1172             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1173             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1174             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1175             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1176
1177             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1178             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1179             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1180             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1181             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1182             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1183             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1184             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1185             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1186             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1187
1188             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1189             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1190             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1191             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1192             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1193             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1194             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1195             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1196             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1197
1198             fjx0             = _fjsp_setzero_v2r8();
1199             fjy0             = _fjsp_setzero_v2r8();
1200             fjz0             = _fjsp_setzero_v2r8();
1201             fjx1             = _fjsp_setzero_v2r8();
1202             fjy1             = _fjsp_setzero_v2r8();
1203             fjz1             = _fjsp_setzero_v2r8();
1204             fjx2             = _fjsp_setzero_v2r8();
1205             fjy2             = _fjsp_setzero_v2r8();
1206             fjz2             = _fjsp_setzero_v2r8();
1207             fjx3             = _fjsp_setzero_v2r8();
1208             fjy3             = _fjsp_setzero_v2r8();
1209             fjz3             = _fjsp_setzero_v2r8();
1210
1211             /**************************
1212              * CALCULATE INTERACTIONS *
1213              **************************/
1214
1215             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1216
1217             /* Calculate table index by multiplying r with table scale and truncate to integer */
1218             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1219             itab_tmp         = _fjsp_dtox_v2r8(rt);
1220             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1221             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1222             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1223
1224             vfconv.i[0]     *= 8;
1225             vfconv.i[1]     *= 8;
1226
1227             /* CUBIC SPLINE TABLE DISPERSION */
1228             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1229             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1230             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1231             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1232             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1233             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1234             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1235             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1236             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1237
1238             /* CUBIC SPLINE TABLE REPULSION */
1239             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1240             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1241             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1242             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1243             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1244             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1245             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1246             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1247             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1248             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1249
1250             fscal            = fvdw;
1251
1252             /* Update vectorial force */
1253             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1254             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1255             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1256
1257             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1258             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1259             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             /* COULOMB ELECTROSTATICS */
1266             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1267             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1268
1269             fscal            = felec;
1270
1271             /* Update vectorial force */
1272             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1273             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1274             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1275
1276             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1277             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1278             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1279
1280             /**************************
1281              * CALCULATE INTERACTIONS *
1282              **************************/
1283
1284             /* COULOMB ELECTROSTATICS */
1285             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1286             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1287
1288             fscal            = felec;
1289
1290             /* Update vectorial force */
1291             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1292             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1293             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1294
1295             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1296             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1297             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1298
1299             /**************************
1300              * CALCULATE INTERACTIONS *
1301              **************************/
1302
1303             /* COULOMB ELECTROSTATICS */
1304             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1305             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1306
1307             fscal            = felec;
1308
1309             /* Update vectorial force */
1310             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1311             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1312             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1313
1314             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1315             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1316             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1317
1318             /**************************
1319              * CALCULATE INTERACTIONS *
1320              **************************/
1321
1322             /* COULOMB ELECTROSTATICS */
1323             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1324             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1325
1326             fscal            = felec;
1327
1328             /* Update vectorial force */
1329             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1330             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1331             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1332
1333             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1334             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1335             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1336
1337             /**************************
1338              * CALCULATE INTERACTIONS *
1339              **************************/
1340
1341             /* COULOMB ELECTROSTATICS */
1342             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1343             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1344
1345             fscal            = felec;
1346
1347             /* Update vectorial force */
1348             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1349             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1350             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1351
1352             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1353             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1354             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1355
1356             /**************************
1357              * CALCULATE INTERACTIONS *
1358              **************************/
1359
1360             /* COULOMB ELECTROSTATICS */
1361             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1362             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1363
1364             fscal            = felec;
1365
1366             /* Update vectorial force */
1367             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1368             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1369             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1370
1371             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1372             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1373             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1374
1375             /**************************
1376              * CALCULATE INTERACTIONS *
1377              **************************/
1378
1379             /* COULOMB ELECTROSTATICS */
1380             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1381             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1382
1383             fscal            = felec;
1384
1385             /* Update vectorial force */
1386             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1387             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1388             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1389
1390             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1391             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1392             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             /* COULOMB ELECTROSTATICS */
1399             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1400             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1401
1402             fscal            = felec;
1403
1404             /* Update vectorial force */
1405             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1406             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1407             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1408
1409             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1410             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1411             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1412
1413             /**************************
1414              * CALCULATE INTERACTIONS *
1415              **************************/
1416
1417             /* COULOMB ELECTROSTATICS */
1418             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1419             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1420
1421             fscal            = felec;
1422
1423             /* Update vectorial force */
1424             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1425             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1426             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1427
1428             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1429             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1430             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1431
1432             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);
1433
1434             /* Inner loop uses 324 flops */
1435         }
1436
1437         if(jidx<j_index_end)
1438         {
1439
1440             jnrA             = jjnr[jidx];
1441             j_coord_offsetA  = DIM*jnrA;
1442
1443             /* load j atom coordinates */
1444             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1445                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1446                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1447
1448             /* Calculate displacement vector */
1449             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1450             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1451             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1452             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1453             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1454             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1455             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1456             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1457             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1458             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1459             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1460             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1461             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1462             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1463             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1464             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1465             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1466             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1467             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1468             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1469             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1470             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1471             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1472             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1473             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1474             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1475             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1476             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1477             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1478             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1479
1480             /* Calculate squared distance and things based on it */
1481             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1482             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1483             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1484             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1485             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1486             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1487             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1488             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1489             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1490             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1491
1492             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1493             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1494             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1495             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1496             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1497             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1498             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1499             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1500             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1501             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1502
1503             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1504             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1505             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1506             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1507             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1508             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1509             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1510             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1511             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1512
1513             fjx0             = _fjsp_setzero_v2r8();
1514             fjy0             = _fjsp_setzero_v2r8();
1515             fjz0             = _fjsp_setzero_v2r8();
1516             fjx1             = _fjsp_setzero_v2r8();
1517             fjy1             = _fjsp_setzero_v2r8();
1518             fjz1             = _fjsp_setzero_v2r8();
1519             fjx2             = _fjsp_setzero_v2r8();
1520             fjy2             = _fjsp_setzero_v2r8();
1521             fjz2             = _fjsp_setzero_v2r8();
1522             fjx3             = _fjsp_setzero_v2r8();
1523             fjy3             = _fjsp_setzero_v2r8();
1524             fjz3             = _fjsp_setzero_v2r8();
1525
1526             /**************************
1527              * CALCULATE INTERACTIONS *
1528              **************************/
1529
1530             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1531
1532             /* Calculate table index by multiplying r with table scale and truncate to integer */
1533             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1534             itab_tmp         = _fjsp_dtox_v2r8(rt);
1535             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1536             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1537             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1538
1539             vfconv.i[0]     *= 8;
1540             vfconv.i[1]     *= 8;
1541
1542             /* CUBIC SPLINE TABLE DISPERSION */
1543             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1544             F                = _fjsp_setzero_v2r8();
1545             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1546             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1547             H                = _fjsp_setzero_v2r8();
1548             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1549             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1550             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1551             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1552
1553             /* CUBIC SPLINE TABLE REPULSION */
1554             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1555             F                = _fjsp_setzero_v2r8();
1556             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1557             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1558             H                = _fjsp_setzero_v2r8();
1559             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1560             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1561             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1562             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1563             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1564
1565             fscal            = fvdw;
1566
1567             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1568
1569             /* Update vectorial force */
1570             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1571             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1572             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1573
1574             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1575             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1576             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1577
1578             /**************************
1579              * CALCULATE INTERACTIONS *
1580              **************************/
1581
1582             /* COULOMB ELECTROSTATICS */
1583             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1584             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1585
1586             fscal            = felec;
1587
1588             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1589
1590             /* Update vectorial force */
1591             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1592             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1593             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1594
1595             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1596             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1597             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1598
1599             /**************************
1600              * CALCULATE INTERACTIONS *
1601              **************************/
1602
1603             /* COULOMB ELECTROSTATICS */
1604             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1605             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1606
1607             fscal            = felec;
1608
1609             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1610
1611             /* Update vectorial force */
1612             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1613             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1614             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1615
1616             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1617             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1618             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1619
1620             /**************************
1621              * CALCULATE INTERACTIONS *
1622              **************************/
1623
1624             /* COULOMB ELECTROSTATICS */
1625             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1626             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1627
1628             fscal            = felec;
1629
1630             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1631
1632             /* Update vectorial force */
1633             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1634             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1635             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1636
1637             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1638             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1639             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1640
1641             /**************************
1642              * CALCULATE INTERACTIONS *
1643              **************************/
1644
1645             /* COULOMB ELECTROSTATICS */
1646             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1647             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1648
1649             fscal            = felec;
1650
1651             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1652
1653             /* Update vectorial force */
1654             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1655             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1656             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1657
1658             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1659             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1660             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1661
1662             /**************************
1663              * CALCULATE INTERACTIONS *
1664              **************************/
1665
1666             /* COULOMB ELECTROSTATICS */
1667             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1668             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1669
1670             fscal            = felec;
1671
1672             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1673
1674             /* Update vectorial force */
1675             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1676             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1677             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1678
1679             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1680             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1681             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             /* COULOMB ELECTROSTATICS */
1688             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1689             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1690
1691             fscal            = felec;
1692
1693             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1694
1695             /* Update vectorial force */
1696             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1697             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1698             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1699
1700             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1701             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1702             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1703
1704             /**************************
1705              * CALCULATE INTERACTIONS *
1706              **************************/
1707
1708             /* COULOMB ELECTROSTATICS */
1709             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1710             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1711
1712             fscal            = felec;
1713
1714             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1715
1716             /* Update vectorial force */
1717             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1718             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1719             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1720
1721             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1722             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1723             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1724
1725             /**************************
1726              * CALCULATE INTERACTIONS *
1727              **************************/
1728
1729             /* COULOMB ELECTROSTATICS */
1730             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1731             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1732
1733             fscal            = felec;
1734
1735             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1736
1737             /* Update vectorial force */
1738             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1739             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1740             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1741
1742             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1743             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1744             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             /* COULOMB ELECTROSTATICS */
1751             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1752             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1753
1754             fscal            = felec;
1755
1756             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1757
1758             /* Update vectorial force */
1759             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1760             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1761             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1762
1763             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1764             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1765             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1766
1767             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1768
1769             /* Inner loop uses 324 flops */
1770         }
1771
1772         /* End of innermost loop */
1773
1774         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1775                                               f+i_coord_offset,fshift+i_shift_offset);
1776
1777         /* Increment number of inner iterations */
1778         inneriter                  += j_index_end - j_index_start;
1779
1780         /* Outer loop uses 24 flops */
1781     }
1782
1783     /* Increment number of outer iterations */
1784     outeriter        += nri;
1785
1786     /* Update outer/inner flops */
1787
1788     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);
1789 }