src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   6  * others, as listed in the AUTHORS file in the top-level source
   7  * directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
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  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwLJ_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_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       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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 135     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 136     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 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             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 267             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 268             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 269             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 270             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 271             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 272             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 273             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 274             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 275
 276             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 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             /* LENNARD-JONES DISPERSION/REPULSION */
 305
 306             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 307             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 308             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 309             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 310             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 314
 315             fscal            = fvdw;
 316
 317             /* Update vectorial force */
 318             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 319             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 320             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 321
 322             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 323             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 324             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 332             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 333
 334             /* Update potential sum for this i atom from the interaction with this j atom. */
 335             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 336
 337             fscal            = felec;
 338
 339             /* Update vectorial force */
 340             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 341             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 342             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 343
 344             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 345             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 346             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             /* REACTION-FIELD ELECTROSTATICS */
 353             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 354             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 358
 359             fscal            = felec;
 360
 361             /* Update vectorial force */
 362             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 363             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 364             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 365
 366             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 367             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 368             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 376             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 377
 378             /* Update potential sum for this i atom from the interaction with this j atom. */
 379             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 380
 381             fscal            = felec;
 382
 383             /* Update vectorial force */
 384             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 385             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 386             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 387
 388             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 389             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 390             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* REACTION-FIELD ELECTROSTATICS */
 397             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 398             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             /* Update vectorial force */
 406             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 407             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 408             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 409
 410             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 411             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 412             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 420             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Update vectorial force */
 428             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 429             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 430             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 431
 432             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 433             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 434             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             /* REACTION-FIELD ELECTROSTATICS */
 441             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 442             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 446
 447             fscal            = felec;
 448
 449             /* Update vectorial force */
 450             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 451             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 452             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 453
 454             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 455             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 456             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* REACTION-FIELD ELECTROSTATICS */
 463             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 464             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             /* Update vectorial force */
 472             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 473             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 474             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 475
 476             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 477             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 478             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             /* REACTION-FIELD ELECTROSTATICS */
 485             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 486             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 487
 488             /* Update potential sum for this i atom from the interaction with this j atom. */
 489             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             /* Update vectorial force */
 494             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 495             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 496             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 497
 498             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 499             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 500             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* REACTION-FIELD ELECTROSTATICS */
 507             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 508             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 509
 510             /* Update potential sum for this i atom from the interaction with this j atom. */
 511             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             /* Update vectorial force */
 516             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 517             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 518             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 519
 520             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 521             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 522             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 523
 524             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);
 525
 526             /* Inner loop uses 353 flops */
 527         }
 528
 529         if(jidx<j_index_end)
 530         {
 531
 532             jnrA             = jjnr[jidx];
 533             j_coord_offsetA  = DIM*jnrA;
 534
 535             /* load j atom coordinates */
 536             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 537                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 538                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 539
 540             /* Calculate displacement vector */
 541             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 542             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 543             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 544             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 545             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 546             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 547             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 548             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 549             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 550             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 551             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 552             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 553             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 554             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 555             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 556             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 557             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 558             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 559             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 560             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 561             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 562             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 563             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 564             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 565             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 566             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 567             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 568             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 569             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 570             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 571
 572             /* Calculate squared distance and things based on it */
 573             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 574             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 575             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 576             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 577             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 578             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 579             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 580             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 581             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 582             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 583
 584             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 585             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 586             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 587             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 588             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 589             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 590             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 591             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 592             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 593
 594             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 595             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 596             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 597             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 598             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 599             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 600             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 601             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 602             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 603             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 604
 605             fjx0             = _fjsp_setzero_v2r8();
 606             fjy0             = _fjsp_setzero_v2r8();
 607             fjz0             = _fjsp_setzero_v2r8();
 608             fjx1             = _fjsp_setzero_v2r8();
 609             fjy1             = _fjsp_setzero_v2r8();
 610             fjz1             = _fjsp_setzero_v2r8();
 611             fjx2             = _fjsp_setzero_v2r8();
 612             fjy2             = _fjsp_setzero_v2r8();
 613             fjz2             = _fjsp_setzero_v2r8();
 614             fjx3             = _fjsp_setzero_v2r8();
 615             fjy3             = _fjsp_setzero_v2r8();
 616             fjz3             = _fjsp_setzero_v2r8();
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             /* LENNARD-JONES DISPERSION/REPULSION */
 623
 624             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 625             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 626             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 627             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 628             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 632             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 633
 634             fscal            = fvdw;
 635
 636             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 637
 638             /* Update vectorial force */
 639             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 640             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 641             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 642
 643             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 644             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 645             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 646
 647             /**************************
 648              * CALCULATE INTERACTIONS *
 649              **************************/
 650
 651             /* REACTION-FIELD ELECTROSTATICS */
 652             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 653             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 657             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 658
 659             fscal            = felec;
 660
 661             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 662
 663             /* Update vectorial force */
 664             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 665             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 666             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 667
 668             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 669             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 670             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 671
 672             /**************************
 673              * CALCULATE INTERACTIONS *
 674              **************************/
 675
 676             /* REACTION-FIELD ELECTROSTATICS */
 677             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 678             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 682             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 683
 684             fscal            = felec;
 685
 686             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 687
 688             /* Update vectorial force */
 689             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 690             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 691             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 692
 693             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 694             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 695             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 696
 697             /**************************
 698              * CALCULATE INTERACTIONS *
 699              **************************/
 700
 701             /* REACTION-FIELD ELECTROSTATICS */
 702             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 703             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 707             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 708
 709             fscal            = felec;
 710
 711             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 712
 713             /* Update vectorial force */
 714             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 715             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 716             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 717
 718             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 719             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 720             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             /* REACTION-FIELD ELECTROSTATICS */
 727             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 728             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 729
 730             /* Update potential sum for this i atom from the interaction with this j atom. */
 731             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 732             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 733
 734             fscal            = felec;
 735
 736             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 737
 738             /* Update vectorial force */
 739             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 740             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 741             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 742
 743             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 744             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 745             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 746
 747             /**************************
 748              * CALCULATE INTERACTIONS *
 749              **************************/
 750
 751             /* REACTION-FIELD ELECTROSTATICS */
 752             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 753             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 754
 755             /* Update potential sum for this i atom from the interaction with this j atom. */
 756             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 757             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 758
 759             fscal            = felec;
 760
 761             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 762
 763             /* Update vectorial force */
 764             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 765             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 766             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 767
 768             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 769             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 770             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 778             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 779
 780             /* Update potential sum for this i atom from the interaction with this j atom. */
 781             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 782             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 783
 784             fscal            = felec;
 785
 786             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 787
 788             /* Update vectorial force */
 789             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 790             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 791             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 792
 793             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 794             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 795             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             /* REACTION-FIELD ELECTROSTATICS */
 802             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 803             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 807             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 808
 809             fscal            = felec;
 810
 811             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 812
 813             /* Update vectorial force */
 814             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 815             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 816             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 817
 818             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 819             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 820             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 828             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 829
 830             /* Update potential sum for this i atom from the interaction with this j atom. */
 831             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 832             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 833
 834             fscal            = felec;
 835
 836             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 837
 838             /* Update vectorial force */
 839             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 840             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 841             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 842
 843             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 844             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 845             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             /* REACTION-FIELD ELECTROSTATICS */
 852             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 853             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 854
 855             /* Update potential sum for this i atom from the interaction with this j atom. */
 856             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 857             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 858
 859             fscal            = felec;
 860
 861             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 862
 863             /* Update vectorial force */
 864             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 865             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 866             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 867
 868             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 869             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 870             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 871
 872             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 873
 874             /* Inner loop uses 353 flops */
 875         }
 876
 877         /* End of innermost loop */
 878
 879         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 880                                               f+i_coord_offset,fshift+i_shift_offset);
 881
 882         ggid                        = gid[iidx];
 883         /* Update potential energies */
 884         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 885         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 886
 887         /* Increment number of inner iterations */
 888         inneriter                  += j_index_end - j_index_start;
 889
 890         /* Outer loop uses 26 flops */
 891     }
 892
 893     /* Increment number of outer iterations */
 894     outeriter        += nri;
 895
 896     /* Update outer/inner flops */
 897
 898     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
 899 }
 900 /*
 901  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 902  * Electrostatics interaction: ReactionField
 903  * VdW interaction:            LennardJones
 904  * Geometry:                   Water4-Water4
 905  * Calculate force/pot:        Force
 906  */
 907 void
 908 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 909                     (t_nblist * gmx_restrict                nlist,
 910                      rvec * gmx_restrict                    xx,
 911                      rvec * gmx_restrict                    ff,
 912                      t_forcerec * gmx_restrict              fr,
 913                      t_mdatoms * gmx_restrict               mdatoms,
 914                      nb_kernel_data_t * gmx_restrict        kernel_data,
 915                      t_nrnb * gmx_restrict                  nrnb)
 916 {
 917     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 918      * just 0 for non-waters.
 919      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 920      * jnr indices corresponding to data put in the four positions in the SIMD register.
 921      */
 922     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 923     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 924     int              jnrA,jnrB;
 925     int              j_coord_offsetA,j_coord_offsetB;
 926     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 927     real             rcutoff_scalar;
 928     real             *shiftvec,*fshift,*x,*f;
 929     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 930     int              vdwioffset0;
 931     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 932     int              vdwioffset1;
 933     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 934     int              vdwioffset2;
 935     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 936     int              vdwioffset3;
 937     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 938     int              vdwjidx0A,vdwjidx0B;
 939     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 940     int              vdwjidx1A,vdwjidx1B;
 941     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 942     int              vdwjidx2A,vdwjidx2B;
 943     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 944     int              vdwjidx3A,vdwjidx3B;
 945     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 946     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 947     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 948     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 949     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 950     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 951     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 952     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 953     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 954     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 955     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 956     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 957     real             *charge;
 958     int              nvdwtype;
 959     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 960     int              *vdwtype;
 961     real             *vdwparam;
 962     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 963     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 964     _fjsp_v2r8       itab_tmp;
 965     _fjsp_v2r8       dummy_mask,cutoff_mask;
 966     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 967     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 968     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 969
 970     x                = xx[0];
 971     f                = ff[0];
 972
 973     nri              = nlist->nri;
 974     iinr             = nlist->iinr;
 975     jindex           = nlist->jindex;
 976     jjnr             = nlist->jjnr;
 977     shiftidx         = nlist->shift;
 978     gid              = nlist->gid;
 979     shiftvec         = fr->shift_vec[0];
 980     fshift           = fr->fshift[0];
 981     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 982     charge           = mdatoms->chargeA;
 983     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 984     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 985     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 986     nvdwtype         = fr->ntype;
 987     vdwparam         = fr->nbfp;
 988     vdwtype          = mdatoms->typeA;
 989
 990     /* Setup water-specific parameters */
 991     inr              = nlist->iinr[0];
 992     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 993     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 994     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 995     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 996
 997     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 998     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 999     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1000     vdwjidx0A        = 2*vdwtype[inr+0];
1001     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1002     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1003     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1004     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1005     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1006     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1007     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1008     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1009     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1010     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1011     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1012
1013     /* Avoid stupid compiler warnings */
1014     jnrA = jnrB = 0;
1015     j_coord_offsetA = 0;
1016     j_coord_offsetB = 0;
1017
1018     outeriter        = 0;
1019     inneriter        = 0;
1020
1021     /* Start outer loop over neighborlists */
1022     for(iidx=0; iidx<nri; iidx++)
1023     {
1024         /* Load shift vector for this list */
1025         i_shift_offset   = DIM*shiftidx[iidx];
1026
1027         /* Load limits for loop over neighbors */
1028         j_index_start    = jindex[iidx];
1029         j_index_end      = jindex[iidx+1];
1030
1031         /* Get outer coordinate index */
1032         inr              = iinr[iidx];
1033         i_coord_offset   = DIM*inr;
1034
1035         /* Load i particle coords and add shift vector */
1036         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1037                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1038
1039         fix0             = _fjsp_setzero_v2r8();
1040         fiy0             = _fjsp_setzero_v2r8();
1041         fiz0             = _fjsp_setzero_v2r8();
1042         fix1             = _fjsp_setzero_v2r8();
1043         fiy1             = _fjsp_setzero_v2r8();
1044         fiz1             = _fjsp_setzero_v2r8();
1045         fix2             = _fjsp_setzero_v2r8();
1046         fiy2             = _fjsp_setzero_v2r8();
1047         fiz2             = _fjsp_setzero_v2r8();
1048         fix3             = _fjsp_setzero_v2r8();
1049         fiy3             = _fjsp_setzero_v2r8();
1050         fiz3             = _fjsp_setzero_v2r8();
1051
1052         /* Start inner kernel loop */
1053         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1054         {
1055
1056             /* Get j neighbor index, and coordinate index */
1057             jnrA             = jjnr[jidx];
1058             jnrB             = jjnr[jidx+1];
1059             j_coord_offsetA  = DIM*jnrA;
1060             j_coord_offsetB  = DIM*jnrB;
1061
1062             /* load j atom coordinates */
1063             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1064                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1065                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1066
1067             /* Calculate displacement vector */
1068             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1069             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1070             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1071             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1072             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1073             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1074             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1075             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1076             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1077             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1078             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1079             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1080             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1081             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1082             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1083             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1084             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1085             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1086             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1087             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1088             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1089             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1090             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1091             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1092             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1093             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1094             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1095             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1096             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1097             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1098
1099             /* Calculate squared distance and things based on it */
1100             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1101             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1102             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1103             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1104             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1105             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1106             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1107             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1108             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1109             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1110
1111             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1112             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1113             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1114             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1115             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1116             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1117             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1118             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1119             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1120
1121             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1122             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1123             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1124             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1125             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1126             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1127             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1128             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1129             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1130             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1131
1132             fjx0             = _fjsp_setzero_v2r8();
1133             fjy0             = _fjsp_setzero_v2r8();
1134             fjz0             = _fjsp_setzero_v2r8();
1135             fjx1             = _fjsp_setzero_v2r8();
1136             fjy1             = _fjsp_setzero_v2r8();
1137             fjz1             = _fjsp_setzero_v2r8();
1138             fjx2             = _fjsp_setzero_v2r8();
1139             fjy2             = _fjsp_setzero_v2r8();
1140             fjz2             = _fjsp_setzero_v2r8();
1141             fjx3             = _fjsp_setzero_v2r8();
1142             fjy3             = _fjsp_setzero_v2r8();
1143             fjz3             = _fjsp_setzero_v2r8();
1144
1145             /**************************
1146              * CALCULATE INTERACTIONS *
1147              **************************/
1148
1149             /* LENNARD-JONES DISPERSION/REPULSION */
1150
1151             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1152             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1153
1154             fscal            = fvdw;
1155
1156             /* Update vectorial force */
1157             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1158             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1159             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1160
1161             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1162             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1163             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1164
1165             /**************************
1166              * CALCULATE INTERACTIONS *
1167              **************************/
1168
1169             /* REACTION-FIELD ELECTROSTATICS */
1170             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1171
1172             fscal            = felec;
1173
1174             /* Update vectorial force */
1175             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1176             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1177             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1178
1179             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1180             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1181             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1182
1183             /**************************
1184              * CALCULATE INTERACTIONS *
1185              **************************/
1186
1187             /* REACTION-FIELD ELECTROSTATICS */
1188             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1189
1190             fscal            = felec;
1191
1192             /* Update vectorial force */
1193             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1194             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1195             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1196
1197             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1198             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1199             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             /* REACTION-FIELD ELECTROSTATICS */
1206             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1207
1208             fscal            = felec;
1209
1210             /* Update vectorial force */
1211             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1212             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1213             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1214
1215             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1216             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1217             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1218
1219             /**************************
1220              * CALCULATE INTERACTIONS *
1221              **************************/
1222
1223             /* REACTION-FIELD ELECTROSTATICS */
1224             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1225
1226             fscal            = felec;
1227
1228             /* Update vectorial force */
1229             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1230             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1231             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1232
1233             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1234             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1235             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1236
1237             /**************************
1238              * CALCULATE INTERACTIONS *
1239              **************************/
1240
1241             /* REACTION-FIELD ELECTROSTATICS */
1242             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1243
1244             fscal            = felec;
1245
1246             /* Update vectorial force */
1247             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1248             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1249             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1250
1251             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1252             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1253             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             /* REACTION-FIELD ELECTROSTATICS */
1260             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1261
1262             fscal            = felec;
1263
1264             /* Update vectorial force */
1265             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1266             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1267             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1268
1269             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1270             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1271             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1272
1273             /**************************
1274              * CALCULATE INTERACTIONS *
1275              **************************/
1276
1277             /* REACTION-FIELD ELECTROSTATICS */
1278             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1279
1280             fscal            = felec;
1281
1282             /* Update vectorial force */
1283             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1284             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1285             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1286
1287             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1288             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1289             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1290
1291             /**************************
1292              * CALCULATE INTERACTIONS *
1293              **************************/
1294
1295             /* REACTION-FIELD ELECTROSTATICS */
1296             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1297
1298             fscal            = felec;
1299
1300             /* Update vectorial force */
1301             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1302             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1303             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1304
1305             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1306             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1307             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1308
1309             /**************************
1310              * CALCULATE INTERACTIONS *
1311              **************************/
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1315
1316             fscal            = felec;
1317
1318             /* Update vectorial force */
1319             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1320             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1321             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1322
1323             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1324             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1325             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1326
1327             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);
1328
1329             /* Inner loop uses 303 flops */
1330         }
1331
1332         if(jidx<j_index_end)
1333         {
1334
1335             jnrA             = jjnr[jidx];
1336             j_coord_offsetA  = DIM*jnrA;
1337
1338             /* load j atom coordinates */
1339             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1340                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1341                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1342
1343             /* Calculate displacement vector */
1344             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1345             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1346             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1347             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1348             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1349             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1350             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1351             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1352             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1353             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1354             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1355             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1356             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1357             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1358             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1359             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1360             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1361             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1362             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1363             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1364             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1365             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1366             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1367             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1368             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1369             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1370             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1371             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1372             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1373             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1374
1375             /* Calculate squared distance and things based on it */
1376             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1377             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1378             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1379             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1380             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1381             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1382             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1383             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1384             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1385             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1386
1387             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1388             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1389             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1390             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1391             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1392             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1393             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1394             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1395             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1396
1397             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1398             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1399             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1400             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1401             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1402             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1403             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1404             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1405             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1406             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1407
1408             fjx0             = _fjsp_setzero_v2r8();
1409             fjy0             = _fjsp_setzero_v2r8();
1410             fjz0             = _fjsp_setzero_v2r8();
1411             fjx1             = _fjsp_setzero_v2r8();
1412             fjy1             = _fjsp_setzero_v2r8();
1413             fjz1             = _fjsp_setzero_v2r8();
1414             fjx2             = _fjsp_setzero_v2r8();
1415             fjy2             = _fjsp_setzero_v2r8();
1416             fjz2             = _fjsp_setzero_v2r8();
1417             fjx3             = _fjsp_setzero_v2r8();
1418             fjy3             = _fjsp_setzero_v2r8();
1419             fjz3             = _fjsp_setzero_v2r8();
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             /* LENNARD-JONES DISPERSION/REPULSION */
1426
1427             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1428             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1429
1430             fscal            = fvdw;
1431
1432             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1433
1434             /* Update vectorial force */
1435             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1436             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1437             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1438
1439             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1440             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1441             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1442
1443             /**************************
1444              * CALCULATE INTERACTIONS *
1445              **************************/
1446
1447             /* REACTION-FIELD ELECTROSTATICS */
1448             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1449
1450             fscal            = felec;
1451
1452             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1453
1454             /* Update vectorial force */
1455             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1456             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1457             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1458
1459             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1460             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1461             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1462
1463             /**************************
1464              * CALCULATE INTERACTIONS *
1465              **************************/
1466
1467             /* REACTION-FIELD ELECTROSTATICS */
1468             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1469
1470             fscal            = felec;
1471
1472             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1473
1474             /* Update vectorial force */
1475             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1476             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1477             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1478
1479             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1480             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1481             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1482
1483             /**************************
1484              * CALCULATE INTERACTIONS *
1485              **************************/
1486
1487             /* REACTION-FIELD ELECTROSTATICS */
1488             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1489
1490             fscal            = felec;
1491
1492             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1493
1494             /* Update vectorial force */
1495             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1496             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1497             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1498
1499             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1500             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1501             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1502
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             /* REACTION-FIELD ELECTROSTATICS */
1508             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1509
1510             fscal            = felec;
1511
1512             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1513
1514             /* Update vectorial force */
1515             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1516             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1517             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1518
1519             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1520             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1521             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1522
1523             /**************************
1524              * CALCULATE INTERACTIONS *
1525              **************************/
1526
1527             /* REACTION-FIELD ELECTROSTATICS */
1528             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1529
1530             fscal            = felec;
1531
1532             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1533
1534             /* Update vectorial force */
1535             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1536             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1537             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1538
1539             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1540             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1541             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             /* REACTION-FIELD ELECTROSTATICS */
1548             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1549
1550             fscal            = felec;
1551
1552             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1553
1554             /* Update vectorial force */
1555             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1556             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1557             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1558
1559             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1560             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1561             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1562
1563             /**************************
1564              * CALCULATE INTERACTIONS *
1565              **************************/
1566
1567             /* REACTION-FIELD ELECTROSTATICS */
1568             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1569
1570             fscal            = felec;
1571
1572             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1573
1574             /* Update vectorial force */
1575             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1576             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1577             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1578
1579             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1580             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1581             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1582
1583             /**************************
1584              * CALCULATE INTERACTIONS *
1585              **************************/
1586
1587             /* REACTION-FIELD ELECTROSTATICS */
1588             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1589
1590             fscal            = felec;
1591
1592             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1593
1594             /* Update vectorial force */
1595             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1596             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1597             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1598
1599             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1600             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1601             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1602
1603             /**************************
1604              * CALCULATE INTERACTIONS *
1605              **************************/
1606
1607             /* REACTION-FIELD ELECTROSTATICS */
1608             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1609
1610             fscal            = felec;
1611
1612             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1613
1614             /* Update vectorial force */
1615             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1616             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1617             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1618
1619             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1620             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1621             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1622
1623             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1624
1625             /* Inner loop uses 303 flops */
1626         }
1627
1628         /* End of innermost loop */
1629
1630         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1631                                               f+i_coord_offset,fshift+i_shift_offset);
1632
1633         /* Increment number of inner iterations */
1634         inneriter                  += j_index_end - j_index_start;
1635
1636         /* Outer loop uses 24 flops */
1637     }
1638
1639     /* Increment number of outer iterations */
1640     outeriter        += nri;
1641
1642     /* Update outer/inner flops */
1643
1644     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1645 }