src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwLJ_GeomW3W3_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
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  60                     (t_nblist * gmx_restrict                nlist,
  61                      rvec * gmx_restrict                    xx,
  62                      rvec * gmx_restrict                    ff,
  63                      t_forcerec * gmx_restrict              fr,
  64                      t_mdatoms * gmx_restrict               mdatoms,
  65                      nb_kernel_data_t * gmx_restrict        kernel_data,
  66                      t_nrnb * gmx_restrict                  nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  95     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  96     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 100     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 109     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 110     _fjsp_v2r8       itab_tmp;
 111     _fjsp_v2r8       dummy_mask,cutoff_mask;
 112     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 113     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 114     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 115
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 136     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 137     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 141     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 142     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 143     vdwjidx0A        = 2*vdwtype[inr+0];
 144     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 145     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 146     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 147     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 148     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 149     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 150     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 151     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 152     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 153     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 154     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 155
 156     /* Avoid stupid compiler warnings */
 157     jnrA = jnrB = 0;
 158     j_coord_offsetA = 0;
 159     j_coord_offsetB = 0;
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     /* Start outer loop over neighborlists */
 165     for(iidx=0; iidx<nri; iidx++)
 166     {
 167         /* Load shift vector for this list */
 168         i_shift_offset   = DIM*shiftidx[iidx];
 169
 170         /* Load limits for loop over neighbors */
 171         j_index_start    = jindex[iidx];
 172         j_index_end      = jindex[iidx+1];
 173
 174         /* Get outer coordinate index */
 175         inr              = iinr[iidx];
 176         i_coord_offset   = DIM*inr;
 177
 178         /* Load i particle coords and add shift vector */
 179         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 180                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 181
 182         fix0             = _fjsp_setzero_v2r8();
 183         fiy0             = _fjsp_setzero_v2r8();
 184         fiz0             = _fjsp_setzero_v2r8();
 185         fix1             = _fjsp_setzero_v2r8();
 186         fiy1             = _fjsp_setzero_v2r8();
 187         fiz1             = _fjsp_setzero_v2r8();
 188         fix2             = _fjsp_setzero_v2r8();
 189         fiy2             = _fjsp_setzero_v2r8();
 190         fiz2             = _fjsp_setzero_v2r8();
 191
 192         /* Reset potential sums */
 193         velecsum         = _fjsp_setzero_v2r8();
 194         vvdwsum          = _fjsp_setzero_v2r8();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             j_coord_offsetA  = DIM*jnrA;
 204             j_coord_offsetB  = DIM*jnrB;
 205
 206             /* load j atom coordinates */
 207             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 208                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 212             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 213             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 214             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 215             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 216             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 217             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 218             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 219             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 220             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 221             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 222             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 223             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 224             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 225             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 226             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 227             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 228             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 229             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 230             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 231             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 232             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 233             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 234             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 235             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 236             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 237             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 241             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 242             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 243             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 244             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 245             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 246             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 247             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 248             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 249
 250             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 251             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 252             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 253             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 254             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 255             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 256             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 257             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 258             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 259
 260             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 261             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 262             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 263             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 264             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 265             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 266             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 267             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 268             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 269
 270             fjx0             = _fjsp_setzero_v2r8();
 271             fjy0             = _fjsp_setzero_v2r8();
 272             fjz0             = _fjsp_setzero_v2r8();
 273             fjx1             = _fjsp_setzero_v2r8();
 274             fjy1             = _fjsp_setzero_v2r8();
 275             fjz1             = _fjsp_setzero_v2r8();
 276             fjx2             = _fjsp_setzero_v2r8();
 277             fjy2             = _fjsp_setzero_v2r8();
 278             fjz2             = _fjsp_setzero_v2r8();
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* COULOMB ELECTROSTATICS */
 285             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 286             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 287
 288             /* LENNARD-JONES DISPERSION/REPULSION */
 289
 290             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 291             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 292             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 293             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 294             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 298             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 299
 300             fscal            = _fjsp_add_v2r8(felec,fvdw);
 301
 302             /* Update vectorial force */
 303             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 304             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 305             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 306
 307             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 308             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 309             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* COULOMB ELECTROSTATICS */
 316             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 317             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Update vectorial force */
 325             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 326             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 327             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 328
 329             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 330             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 331             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             /* COULOMB ELECTROSTATICS */
 338             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 339             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 340
 341             /* Update potential sum for this i atom from the interaction with this j atom. */
 342             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             /* Update vectorial force */
 347             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 348             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 349             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 350
 351             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 352             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 353             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             /* COULOMB ELECTROSTATICS */
 360             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 361             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 365
 366             fscal            = felec;
 367
 368             /* Update vectorial force */
 369             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 370             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 371             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 372
 373             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 374             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 375             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             /* COULOMB ELECTROSTATICS */
 382             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 383             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 387
 388             fscal            = felec;
 389
 390             /* Update vectorial force */
 391             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 392             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 393             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 394
 395             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 396             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 397             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             /* COULOMB ELECTROSTATICS */
 404             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 405             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 409
 410             fscal            = felec;
 411
 412             /* Update vectorial force */
 413             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 414             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 415             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 416
 417             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 418             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 419             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             /* COULOMB ELECTROSTATICS */
 426             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 427             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             /* Update vectorial force */
 435             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 436             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 437             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 438
 439             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 440             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 441             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* COULOMB ELECTROSTATICS */
 448             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 449             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             /* Update vectorial force */
 457             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 458             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 459             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 460
 461             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 462             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 463             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             /* COULOMB ELECTROSTATICS */
 470             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 471             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 472
 473             /* Update potential sum for this i atom from the interaction with this j atom. */
 474             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             /* Update vectorial force */
 479             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 480             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 481             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 482
 483             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 484             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 485             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 486
 487             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 488
 489             /* Inner loop uses 291 flops */
 490         }
 491
 492         if(jidx<j_index_end)
 493         {
 494
 495             jnrA             = jjnr[jidx];
 496             j_coord_offsetA  = DIM*jnrA;
 497
 498             /* load j atom coordinates */
 499             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 500                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 501
 502             /* Calculate displacement vector */
 503             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 504             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 505             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 506             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 507             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 508             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 509             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 510             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 511             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 512             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 513             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 514             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 515             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 516             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 517             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 518             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 519             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 520             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 521             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 522             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 523             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 524             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 525             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 526             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 527             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 528             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 529             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 530
 531             /* Calculate squared distance and things based on it */
 532             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 533             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 534             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 535             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 536             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 537             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 538             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 539             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 540             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 541
 542             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 543             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 544             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 545             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 546             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 547             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 548             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 549             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 550             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 551
 552             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 553             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 554             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 555             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 556             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 557             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 558             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 559             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 560             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 561
 562             fjx0             = _fjsp_setzero_v2r8();
 563             fjy0             = _fjsp_setzero_v2r8();
 564             fjz0             = _fjsp_setzero_v2r8();
 565             fjx1             = _fjsp_setzero_v2r8();
 566             fjy1             = _fjsp_setzero_v2r8();
 567             fjz1             = _fjsp_setzero_v2r8();
 568             fjx2             = _fjsp_setzero_v2r8();
 569             fjy2             = _fjsp_setzero_v2r8();
 570             fjz2             = _fjsp_setzero_v2r8();
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             /* COULOMB ELECTROSTATICS */
 577             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 578             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 579
 580             /* LENNARD-JONES DISPERSION/REPULSION */
 581
 582             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 583             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 584             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 585             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 586             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 587
 588             /* Update potential sum for this i atom from the interaction with this j atom. */
 589             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 590             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 591             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 592             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 593
 594             fscal            = _fjsp_add_v2r8(felec,fvdw);
 595
 596             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 597
 598             /* Update vectorial force */
 599             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 600             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 601             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 602
 603             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 604             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 605             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             /* COULOMB ELECTROSTATICS */
 612             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 613             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 614
 615             /* Update potential sum for this i atom from the interaction with this j atom. */
 616             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 617             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 618
 619             fscal            = felec;
 620
 621             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 622
 623             /* Update vectorial force */
 624             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 625             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 626             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 627
 628             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 629             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 630             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             /* COULOMB ELECTROSTATICS */
 637             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 638             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 639
 640             /* Update potential sum for this i atom from the interaction with this j atom. */
 641             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 642             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 643
 644             fscal            = felec;
 645
 646             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 647
 648             /* Update vectorial force */
 649             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 650             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 651             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 652
 653             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 654             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 655             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 656
 657             /**************************
 658              * CALCULATE INTERACTIONS *
 659              **************************/
 660
 661             /* COULOMB ELECTROSTATICS */
 662             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 663             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 664
 665             /* Update potential sum for this i atom from the interaction with this j atom. */
 666             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 667             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 668
 669             fscal            = felec;
 670
 671             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 672
 673             /* Update vectorial force */
 674             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 675             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 676             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 677
 678             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 679             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 680             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 681
 682             /**************************
 683              * CALCULATE INTERACTIONS *
 684              **************************/
 685
 686             /* COULOMB ELECTROSTATICS */
 687             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 688             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 689
 690             /* Update potential sum for this i atom from the interaction with this j atom. */
 691             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 692             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 693
 694             fscal            = felec;
 695
 696             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 697
 698             /* Update vectorial force */
 699             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 700             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 701             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 702
 703             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 704             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 705             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             /* COULOMB ELECTROSTATICS */
 712             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 713             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 714
 715             /* Update potential sum for this i atom from the interaction with this j atom. */
 716             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 717             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 718
 719             fscal            = felec;
 720
 721             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 722
 723             /* Update vectorial force */
 724             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 725             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 726             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 727
 728             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 729             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 730             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* COULOMB ELECTROSTATICS */
 737             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 738             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 742             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 747
 748             /* Update vectorial force */
 749             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 750             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 751             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 752
 753             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 754             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 755             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             /* COULOMB ELECTROSTATICS */
 762             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 763             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 767             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 768
 769             fscal            = felec;
 770
 771             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 772
 773             /* Update vectorial force */
 774             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 775             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 776             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 777
 778             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 779             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 780             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             /* COULOMB ELECTROSTATICS */
 787             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 788             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 789
 790             /* Update potential sum for this i atom from the interaction with this j atom. */
 791             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 792             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 793
 794             fscal            = felec;
 795
 796             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 797
 798             /* Update vectorial force */
 799             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 800             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 801             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 802
 803             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 804             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 805             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 806
 807             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 808
 809             /* Inner loop uses 291 flops */
 810         }
 811
 812         /* End of innermost loop */
 813
 814         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 815                                               f+i_coord_offset,fshift+i_shift_offset);
 816
 817         ggid                        = gid[iidx];
 818         /* Update potential energies */
 819         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 820         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 821
 822         /* Increment number of inner iterations */
 823         inneriter                  += j_index_end - j_index_start;
 824
 825         /* Outer loop uses 20 flops */
 826     }
 827
 828     /* Increment number of outer iterations */
 829     outeriter        += nri;
 830
 831     /* Update outer/inner flops */
 832
 833     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*291);
 834 }
 835 /*
 836  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
 837  * Electrostatics interaction: Coulomb
 838  * VdW interaction:            LennardJones
 839  * Geometry:                   Water3-Water3
 840  * Calculate force/pot:        Force
 841  */
 842 void
 843 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
 844                     (t_nblist * gmx_restrict                nlist,
 845                      rvec * gmx_restrict                    xx,
 846                      rvec * gmx_restrict                    ff,
 847                      t_forcerec * gmx_restrict              fr,
 848                      t_mdatoms * gmx_restrict               mdatoms,
 849                      nb_kernel_data_t * gmx_restrict        kernel_data,
 850                      t_nrnb * gmx_restrict                  nrnb)
 851 {
 852     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 853      * just 0 for non-waters.
 854      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 855      * jnr indices corresponding to data put in the four positions in the SIMD register.
 856      */
 857     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 858     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 859     int              jnrA,jnrB;
 860     int              j_coord_offsetA,j_coord_offsetB;
 861     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 862     real             rcutoff_scalar;
 863     real             *shiftvec,*fshift,*x,*f;
 864     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 865     int              vdwioffset0;
 866     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 867     int              vdwioffset1;
 868     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 869     int              vdwioffset2;
 870     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 871     int              vdwjidx0A,vdwjidx0B;
 872     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 873     int              vdwjidx1A,vdwjidx1B;
 874     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 875     int              vdwjidx2A,vdwjidx2B;
 876     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 877     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 878     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 879     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 880     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 881     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 882     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 883     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 884     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 885     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 886     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 887     real             *charge;
 888     int              nvdwtype;
 889     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 890     int              *vdwtype;
 891     real             *vdwparam;
 892     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 893     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 894     _fjsp_v2r8       itab_tmp;
 895     _fjsp_v2r8       dummy_mask,cutoff_mask;
 896     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 897     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 898     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 899
 900     x                = xx[0];
 901     f                = ff[0];
 902
 903     nri              = nlist->nri;
 904     iinr             = nlist->iinr;
 905     jindex           = nlist->jindex;
 906     jjnr             = nlist->jjnr;
 907     shiftidx         = nlist->shift;
 908     gid              = nlist->gid;
 909     shiftvec         = fr->shift_vec[0];
 910     fshift           = fr->fshift[0];
 911     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 912     charge           = mdatoms->chargeA;
 913     nvdwtype         = fr->ntype;
 914     vdwparam         = fr->nbfp;
 915     vdwtype          = mdatoms->typeA;
 916
 917     /* Setup water-specific parameters */
 918     inr              = nlist->iinr[0];
 919     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 920     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 921     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 922     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 923
 924     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 925     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 926     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 927     vdwjidx0A        = 2*vdwtype[inr+0];
 928     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 929     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 930     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 931     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 932     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 933     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 934     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 935     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 936     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 937     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 938     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 939
 940     /* Avoid stupid compiler warnings */
 941     jnrA = jnrB = 0;
 942     j_coord_offsetA = 0;
 943     j_coord_offsetB = 0;
 944
 945     outeriter        = 0;
 946     inneriter        = 0;
 947
 948     /* Start outer loop over neighborlists */
 949     for(iidx=0; iidx<nri; iidx++)
 950     {
 951         /* Load shift vector for this list */
 952         i_shift_offset   = DIM*shiftidx[iidx];
 953
 954         /* Load limits for loop over neighbors */
 955         j_index_start    = jindex[iidx];
 956         j_index_end      = jindex[iidx+1];
 957
 958         /* Get outer coordinate index */
 959         inr              = iinr[iidx];
 960         i_coord_offset   = DIM*inr;
 961
 962         /* Load i particle coords and add shift vector */
 963         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 964                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 965
 966         fix0             = _fjsp_setzero_v2r8();
 967         fiy0             = _fjsp_setzero_v2r8();
 968         fiz0             = _fjsp_setzero_v2r8();
 969         fix1             = _fjsp_setzero_v2r8();
 970         fiy1             = _fjsp_setzero_v2r8();
 971         fiz1             = _fjsp_setzero_v2r8();
 972         fix2             = _fjsp_setzero_v2r8();
 973         fiy2             = _fjsp_setzero_v2r8();
 974         fiz2             = _fjsp_setzero_v2r8();
 975
 976         /* Start inner kernel loop */
 977         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 978         {
 979
 980             /* Get j neighbor index, and coordinate index */
 981             jnrA             = jjnr[jidx];
 982             jnrB             = jjnr[jidx+1];
 983             j_coord_offsetA  = DIM*jnrA;
 984             j_coord_offsetB  = DIM*jnrB;
 985
 986             /* load j atom coordinates */
 987             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 988                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 989
 990             /* Calculate displacement vector */
 991             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 992             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 993             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 994             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 995             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 996             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 997             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 998             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 999             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1000             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1001             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1002             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1003             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1004             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1005             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1006             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1007             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1008             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1009             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1010             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1011             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1012             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1013             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1014             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1015             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1016             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1017             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1018
1019             /* Calculate squared distance and things based on it */
1020             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1021             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1022             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1023             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1024             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1025             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1026             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1027             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1028             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1029
1030             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1031             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1032             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1033             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1034             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1035             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1036             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1037             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1038             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1039
1040             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1041             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1042             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1043             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1044             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1045             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1046             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1047             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1048             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1049
1050             fjx0             = _fjsp_setzero_v2r8();
1051             fjy0             = _fjsp_setzero_v2r8();
1052             fjz0             = _fjsp_setzero_v2r8();
1053             fjx1             = _fjsp_setzero_v2r8();
1054             fjy1             = _fjsp_setzero_v2r8();
1055             fjz1             = _fjsp_setzero_v2r8();
1056             fjx2             = _fjsp_setzero_v2r8();
1057             fjy2             = _fjsp_setzero_v2r8();
1058             fjz2             = _fjsp_setzero_v2r8();
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             /* COULOMB ELECTROSTATICS */
1065             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1066             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1067
1068             /* LENNARD-JONES DISPERSION/REPULSION */
1069
1070             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1071             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1072
1073             fscal            = _fjsp_add_v2r8(felec,fvdw);
1074
1075             /* Update vectorial force */
1076             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1077             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1078             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1079
1080             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1081             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1082             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             /* COULOMB ELECTROSTATICS */
1089             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1090             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1091
1092             fscal            = felec;
1093
1094             /* Update vectorial force */
1095             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1096             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1097             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1098
1099             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1100             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1101             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1102
1103             /**************************
1104              * CALCULATE INTERACTIONS *
1105              **************************/
1106
1107             /* COULOMB ELECTROSTATICS */
1108             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1109             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1110
1111             fscal            = felec;
1112
1113             /* Update vectorial force */
1114             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1115             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1116             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1117
1118             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1119             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1120             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1121
1122             /**************************
1123              * CALCULATE INTERACTIONS *
1124              **************************/
1125
1126             /* COULOMB ELECTROSTATICS */
1127             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1128             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1129
1130             fscal            = felec;
1131
1132             /* Update vectorial force */
1133             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1134             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1135             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1136
1137             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1138             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1139             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1140
1141             /**************************
1142              * CALCULATE INTERACTIONS *
1143              **************************/
1144
1145             /* COULOMB ELECTROSTATICS */
1146             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1147             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1148
1149             fscal            = felec;
1150
1151             /* Update vectorial force */
1152             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1153             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1154             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1155
1156             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1157             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1158             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             /* COULOMB ELECTROSTATICS */
1165             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1166             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1167
1168             fscal            = felec;
1169
1170             /* Update vectorial force */
1171             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1172             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1173             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1174
1175             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1176             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1177             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1178
1179             /**************************
1180              * CALCULATE INTERACTIONS *
1181              **************************/
1182
1183             /* COULOMB ELECTROSTATICS */
1184             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1185             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1186
1187             fscal            = felec;
1188
1189             /* Update vectorial force */
1190             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1191             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1192             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1193
1194             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1195             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1196             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             /* COULOMB ELECTROSTATICS */
1203             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1204             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1205
1206             fscal            = felec;
1207
1208             /* Update vectorial force */
1209             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1210             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1211             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1212
1213             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1214             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1215             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1216
1217             /**************************
1218              * CALCULATE INTERACTIONS *
1219              **************************/
1220
1221             /* COULOMB ELECTROSTATICS */
1222             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1223             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1224
1225             fscal            = felec;
1226
1227             /* Update vectorial force */
1228             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1229             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1230             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1231
1232             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1233             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1234             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1235
1236             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1237
1238             /* Inner loop uses 277 flops */
1239         }
1240
1241         if(jidx<j_index_end)
1242         {
1243
1244             jnrA             = jjnr[jidx];
1245             j_coord_offsetA  = DIM*jnrA;
1246
1247             /* load j atom coordinates */
1248             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1249                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1250
1251             /* Calculate displacement vector */
1252             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1253             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1254             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1255             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1256             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1257             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1258             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1259             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1260             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1261             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1262             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1263             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1264             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1265             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1266             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1267             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1268             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1269             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1270             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1271             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1272             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1273             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1274             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1275             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1276             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1277             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1278             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1279
1280             /* Calculate squared distance and things based on it */
1281             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1282             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1283             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1284             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1285             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1286             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1287             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1288             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1289             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1290
1291             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1292             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1293             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1294             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1295             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1296             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1297             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1298             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1299             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1300
1301             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1302             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1303             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1304             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1305             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1306             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1307             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1308             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1309             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1310
1311             fjx0             = _fjsp_setzero_v2r8();
1312             fjy0             = _fjsp_setzero_v2r8();
1313             fjz0             = _fjsp_setzero_v2r8();
1314             fjx1             = _fjsp_setzero_v2r8();
1315             fjy1             = _fjsp_setzero_v2r8();
1316             fjz1             = _fjsp_setzero_v2r8();
1317             fjx2             = _fjsp_setzero_v2r8();
1318             fjy2             = _fjsp_setzero_v2r8();
1319             fjz2             = _fjsp_setzero_v2r8();
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             /* COULOMB ELECTROSTATICS */
1326             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1327             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1328
1329             /* LENNARD-JONES DISPERSION/REPULSION */
1330
1331             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1332             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1333
1334             fscal            = _fjsp_add_v2r8(felec,fvdw);
1335
1336             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1337
1338             /* Update vectorial force */
1339             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1340             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1341             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1342
1343             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1344             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1345             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1346
1347             /**************************
1348              * CALCULATE INTERACTIONS *
1349              **************************/
1350
1351             /* COULOMB ELECTROSTATICS */
1352             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1353             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1354
1355             fscal            = felec;
1356
1357             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1358
1359             /* Update vectorial force */
1360             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1361             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1362             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1363
1364             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1365             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1366             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1367
1368             /**************************
1369              * CALCULATE INTERACTIONS *
1370              **************************/
1371
1372             /* COULOMB ELECTROSTATICS */
1373             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1374             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1375
1376             fscal            = felec;
1377
1378             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1379
1380             /* Update vectorial force */
1381             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1382             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1383             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1384
1385             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1386             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1387             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1388
1389             /**************************
1390              * CALCULATE INTERACTIONS *
1391              **************************/
1392
1393             /* COULOMB ELECTROSTATICS */
1394             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1395             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1396
1397             fscal            = felec;
1398
1399             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1400
1401             /* Update vectorial force */
1402             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1403             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1404             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1405
1406             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1407             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1408             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1409
1410             /**************************
1411              * CALCULATE INTERACTIONS *
1412              **************************/
1413
1414             /* COULOMB ELECTROSTATICS */
1415             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1416             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1417
1418             fscal            = felec;
1419
1420             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1421
1422             /* Update vectorial force */
1423             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1424             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1425             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1426
1427             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1428             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1429             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1430
1431             /**************************
1432              * CALCULATE INTERACTIONS *
1433              **************************/
1434
1435             /* COULOMB ELECTROSTATICS */
1436             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1437             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1438
1439             fscal            = felec;
1440
1441             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1442
1443             /* Update vectorial force */
1444             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1445             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1446             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1447
1448             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1449             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1450             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1451
1452             /**************************
1453              * CALCULATE INTERACTIONS *
1454              **************************/
1455
1456             /* COULOMB ELECTROSTATICS */
1457             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1458             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1459
1460             fscal            = felec;
1461
1462             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1463
1464             /* Update vectorial force */
1465             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1466             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1467             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1468
1469             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1470             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1471             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1472
1473             /**************************
1474              * CALCULATE INTERACTIONS *
1475              **************************/
1476
1477             /* COULOMB ELECTROSTATICS */
1478             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1479             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1480
1481             fscal            = felec;
1482
1483             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1484
1485             /* Update vectorial force */
1486             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1487             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1488             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1489
1490             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1491             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1492             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1493
1494             /**************************
1495              * CALCULATE INTERACTIONS *
1496              **************************/
1497
1498             /* COULOMB ELECTROSTATICS */
1499             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1500             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1501
1502             fscal            = felec;
1503
1504             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1505
1506             /* Update vectorial force */
1507             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1508             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1509             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1510
1511             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1512             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1513             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1514
1515             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1516
1517             /* Inner loop uses 277 flops */
1518         }
1519
1520         /* End of innermost loop */
1521
1522         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1523                                               f+i_coord_offset,fshift+i_shift_offset);
1524
1525         /* Increment number of inner iterations */
1526         inneriter                  += j_index_end - j_index_start;
1527
1528         /* Outer loop uses 18 flops */
1529     }
1530
1531     /* Increment number of outer iterations */
1532     outeriter        += nri;
1533
1534     /* Update outer/inner flops */
1535
1536     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);
1537 }