src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Water4
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_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_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B;
  92     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B;
  94     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B;
  96     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 114     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 115     _fjsp_v2r8       itab_tmp;
 116     _fjsp_v2r8       dummy_mask,cutoff_mask;
 117     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 118     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 119     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 120
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 141     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 142     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 146     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 147     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 150     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 151     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 152     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 153     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 154     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 155     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 156     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 157     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 158     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 159     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 186
 187         fix0             = _fjsp_setzero_v2r8();
 188         fiy0             = _fjsp_setzero_v2r8();
 189         fiz0             = _fjsp_setzero_v2r8();
 190         fix1             = _fjsp_setzero_v2r8();
 191         fiy1             = _fjsp_setzero_v2r8();
 192         fiz1             = _fjsp_setzero_v2r8();
 193         fix2             = _fjsp_setzero_v2r8();
 194         fiy2             = _fjsp_setzero_v2r8();
 195         fiz2             = _fjsp_setzero_v2r8();
 196         fix3             = _fjsp_setzero_v2r8();
 197         fiy3             = _fjsp_setzero_v2r8();
 198         fiz3             = _fjsp_setzero_v2r8();
 199
 200         /* Reset potential sums */
 201         velecsum         = _fjsp_setzero_v2r8();
 202         vvdwsum          = _fjsp_setzero_v2r8();
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 206         {
 207
 208             /* Get j neighbor index, and coordinate index */
 209             jnrA             = jjnr[jidx];
 210             jnrB             = jjnr[jidx+1];
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213
 214             /* load j atom coordinates */
 215             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 217                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 221             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 222             dz00             = _fjsp_sub_v2r8(iz0,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             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 230             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 231             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 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             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 239             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 240             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 241             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 242             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 243             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 244             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 245             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 246             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 247             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 248             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 249             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 253             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 254             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 255             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 256             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 257             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 258             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 259             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 260             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 261             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 262
 263             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 264             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 265             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 266             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 267             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 268             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 269             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 270             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 271             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 272
 273             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 274             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 275             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 276             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 277             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 278             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 279             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 280             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 281             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 282             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 283
 284             fjx0             = _fjsp_setzero_v2r8();
 285             fjy0             = _fjsp_setzero_v2r8();
 286             fjz0             = _fjsp_setzero_v2r8();
 287             fjx1             = _fjsp_setzero_v2r8();
 288             fjy1             = _fjsp_setzero_v2r8();
 289             fjz1             = _fjsp_setzero_v2r8();
 290             fjx2             = _fjsp_setzero_v2r8();
 291             fjy2             = _fjsp_setzero_v2r8();
 292             fjz2             = _fjsp_setzero_v2r8();
 293             fjx3             = _fjsp_setzero_v2r8();
 294             fjy3             = _fjsp_setzero_v2r8();
 295             fjz3             = _fjsp_setzero_v2r8();
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             /* LENNARD-JONES DISPERSION/REPULSION */
 302
 303             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 304             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 305             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 306             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 307             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 308
 309             /* Update potential sum for this i atom from the interaction with this j atom. */
 310             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 311
 312             fscal            = fvdw;
 313
 314             /* Update vectorial force */
 315             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 316             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 317             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 318
 319             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 320             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 321             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 322
 323             /**************************
 324              * CALCULATE INTERACTIONS *
 325              **************************/
 326
 327             /* COULOMB ELECTROSTATICS */
 328             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 329             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             /* Update vectorial force */
 337             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 338             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 339             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 340
 341             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 342             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 343             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             /* COULOMB ELECTROSTATICS */
 350             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 351             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Update vectorial force */
 359             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 360             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 361             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 362
 363             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 364             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 365             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             /* COULOMB ELECTROSTATICS */
 372             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 373             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 374
 375             /* Update potential sum for this i atom from the interaction with this j atom. */
 376             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 377
 378             fscal            = felec;
 379
 380             /* Update vectorial force */
 381             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 382             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 383             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 384
 385             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 386             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 387             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* COULOMB ELECTROSTATICS */
 394             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 395             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 396
 397             /* Update potential sum for this i atom from the interaction with this j atom. */
 398             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 399
 400             fscal            = felec;
 401
 402             /* Update vectorial force */
 403             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 404             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 405             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 406
 407             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 408             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 409             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             /* COULOMB ELECTROSTATICS */
 416             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 417             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 421
 422             fscal            = felec;
 423
 424             /* Update vectorial force */
 425             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 426             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 427             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 428
 429             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 430             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 431             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* COULOMB ELECTROSTATICS */
 438             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 439             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             /* Update vectorial force */
 447             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 448             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 449             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 450
 451             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 452             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 453             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 454
 455             /**************************
 456              * CALCULATE INTERACTIONS *
 457              **************************/
 458
 459             /* COULOMB ELECTROSTATICS */
 460             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 461             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 462
 463             /* Update potential sum for this i atom from the interaction with this j atom. */
 464             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 465
 466             fscal            = felec;
 467
 468             /* Update vectorial force */
 469             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 470             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 471             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 472
 473             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 474             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 475             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             /* COULOMB ELECTROSTATICS */
 482             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 483             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             /* Update vectorial force */
 491             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 492             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 493             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 494
 495             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 496             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 497             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             /* COULOMB ELECTROSTATICS */
 504             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 505             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 506
 507             /* Update potential sum for this i atom from the interaction with this j atom. */
 508             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 509
 510             fscal            = felec;
 511
 512             /* Update vectorial force */
 513             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 514             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 515             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 516
 517             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 518             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 519             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 520
 521             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);
 522
 523             /* Inner loop uses 317 flops */
 524         }
 525
 526         if(jidx<j_index_end)
 527         {
 528
 529             jnrA             = jjnr[jidx];
 530             j_coord_offsetA  = DIM*jnrA;
 531
 532             /* load j atom coordinates */
 533             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 534                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 535                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 536
 537             /* Calculate displacement vector */
 538             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 539             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 540             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 541             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 542             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 543             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 544             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 545             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 546             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 547             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 548             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 549             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 550             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 551             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 552             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 553             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 554             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 555             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 556             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 557             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 558             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 559             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 560             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 561             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 562             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 563             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 564             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 565             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 566             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 567             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 568
 569             /* Calculate squared distance and things based on it */
 570             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 571             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 572             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 573             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 574             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 575             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 576             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 577             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 578             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 579             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 580
 581             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 582             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 583             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 584             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 585             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 586             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 587             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 588             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 589             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 590
 591             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 592             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 593             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 594             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 595             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 596             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 597             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 598             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 599             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 600             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 601
 602             fjx0             = _fjsp_setzero_v2r8();
 603             fjy0             = _fjsp_setzero_v2r8();
 604             fjz0             = _fjsp_setzero_v2r8();
 605             fjx1             = _fjsp_setzero_v2r8();
 606             fjy1             = _fjsp_setzero_v2r8();
 607             fjz1             = _fjsp_setzero_v2r8();
 608             fjx2             = _fjsp_setzero_v2r8();
 609             fjy2             = _fjsp_setzero_v2r8();
 610             fjz2             = _fjsp_setzero_v2r8();
 611             fjx3             = _fjsp_setzero_v2r8();
 612             fjy3             = _fjsp_setzero_v2r8();
 613             fjz3             = _fjsp_setzero_v2r8();
 614
 615             /**************************
 616              * CALCULATE INTERACTIONS *
 617              **************************/
 618
 619             /* LENNARD-JONES DISPERSION/REPULSION */
 620
 621             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 622             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 623             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 624             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 625             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 626
 627             /* Update potential sum for this i atom from the interaction with this j atom. */
 628             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 629             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 630
 631             fscal            = fvdw;
 632
 633             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 634
 635             /* Update vectorial force */
 636             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 637             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 638             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 639
 640             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 641             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 642             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             /* COULOMB ELECTROSTATICS */
 649             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 650             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 651
 652             /* Update potential sum for this i atom from the interaction with this j atom. */
 653             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 654             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 655
 656             fscal            = felec;
 657
 658             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 659
 660             /* Update vectorial force */
 661             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 662             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 663             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 664
 665             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 666             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 667             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             /* COULOMB ELECTROSTATICS */
 674             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 675             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 676
 677             /* Update potential sum for this i atom from the interaction with this j atom. */
 678             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 679             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 680
 681             fscal            = felec;
 682
 683             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 684
 685             /* Update vectorial force */
 686             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 687             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 688             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 689
 690             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 691             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 692             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 693
 694             /**************************
 695              * CALCULATE INTERACTIONS *
 696              **************************/
 697
 698             /* COULOMB ELECTROSTATICS */
 699             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 700             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 701
 702             /* Update potential sum for this i atom from the interaction with this j atom. */
 703             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 704             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 705
 706             fscal            = felec;
 707
 708             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 709
 710             /* Update vectorial force */
 711             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 712             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 713             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 714
 715             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 716             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 717             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 718
 719             /**************************
 720              * CALCULATE INTERACTIONS *
 721              **************************/
 722
 723             /* COULOMB ELECTROSTATICS */
 724             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 725             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 726
 727             /* Update potential sum for this i atom from the interaction with this j atom. */
 728             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 729             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 730
 731             fscal            = felec;
 732
 733             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 734
 735             /* Update vectorial force */
 736             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 737             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 738             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 739
 740             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 741             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 742             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 743
 744             /**************************
 745              * CALCULATE INTERACTIONS *
 746              **************************/
 747
 748             /* COULOMB ELECTROSTATICS */
 749             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 750             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 751
 752             /* Update potential sum for this i atom from the interaction with this j atom. */
 753             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 754             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 755
 756             fscal            = felec;
 757
 758             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 759
 760             /* Update vectorial force */
 761             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 762             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 763             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 764
 765             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 766             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 767             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             /* COULOMB ELECTROSTATICS */
 774             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 775             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 776
 777             /* Update potential sum for this i atom from the interaction with this j atom. */
 778             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 779             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 780
 781             fscal            = felec;
 782
 783             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 784
 785             /* Update vectorial force */
 786             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 787             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 788             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 789
 790             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 791             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 792             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             /* COULOMB ELECTROSTATICS */
 799             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 800             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 801
 802             /* Update potential sum for this i atom from the interaction with this j atom. */
 803             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 804             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 805
 806             fscal            = felec;
 807
 808             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 809
 810             /* Update vectorial force */
 811             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 812             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 813             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 814
 815             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 816             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 817             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             /* COULOMB ELECTROSTATICS */
 824             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 825             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 826
 827             /* Update potential sum for this i atom from the interaction with this j atom. */
 828             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 829             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 830
 831             fscal            = felec;
 832
 833             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 834
 835             /* Update vectorial force */
 836             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 837             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 838             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 839
 840             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 841             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 842             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* COULOMB ELECTROSTATICS */
 849             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 850             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 851
 852             /* Update potential sum for this i atom from the interaction with this j atom. */
 853             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 854             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 855
 856             fscal            = felec;
 857
 858             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 859
 860             /* Update vectorial force */
 861             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 862             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 863             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 864
 865             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 866             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 867             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 868
 869             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 870
 871             /* Inner loop uses 317 flops */
 872         }
 873
 874         /* End of innermost loop */
 875
 876         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 877                                               f+i_coord_offset,fshift+i_shift_offset);
 878
 879         ggid                        = gid[iidx];
 880         /* Update potential energies */
 881         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 882         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 883
 884         /* Increment number of inner iterations */
 885         inneriter                  += j_index_end - j_index_start;
 886
 887         /* Outer loop uses 26 flops */
 888     }
 889
 890     /* Increment number of outer iterations */
 891     outeriter        += nri;
 892
 893     /* Update outer/inner flops */
 894
 895     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*317);
 896 }
 897 /*
 898  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 899  * Electrostatics interaction: Coulomb
 900  * VdW interaction:            LennardJones
 901  * Geometry:                   Water4-Water4
 902  * Calculate force/pot:        Force
 903  */
 904 void
 905 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 906                     (t_nblist                    * gmx_restrict       nlist,
 907                      rvec                        * gmx_restrict          xx,
 908                      rvec                        * gmx_restrict          ff,
 909                      t_forcerec                  * gmx_restrict          fr,
 910                      t_mdatoms                   * gmx_restrict     mdatoms,
 911                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 912                      t_nrnb                      * gmx_restrict        nrnb)
 913 {
 914     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 915      * just 0 for non-waters.
 916      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 917      * jnr indices corresponding to data put in the four positions in the SIMD register.
 918      */
 919     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 920     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 921     int              jnrA,jnrB;
 922     int              j_coord_offsetA,j_coord_offsetB;
 923     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 924     real             rcutoff_scalar;
 925     real             *shiftvec,*fshift,*x,*f;
 926     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 927     int              vdwioffset0;
 928     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 929     int              vdwioffset1;
 930     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 931     int              vdwioffset2;
 932     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 933     int              vdwioffset3;
 934     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 935     int              vdwjidx0A,vdwjidx0B;
 936     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 937     int              vdwjidx1A,vdwjidx1B;
 938     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 939     int              vdwjidx2A,vdwjidx2B;
 940     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 941     int              vdwjidx3A,vdwjidx3B;
 942     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 943     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 944     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 945     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 946     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 947     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 948     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 949     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 950     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 951     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 952     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 953     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 954     real             *charge;
 955     int              nvdwtype;
 956     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 957     int              *vdwtype;
 958     real             *vdwparam;
 959     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 960     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 961     _fjsp_v2r8       itab_tmp;
 962     _fjsp_v2r8       dummy_mask,cutoff_mask;
 963     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 964     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 965     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 966
 967     x                = xx[0];
 968     f                = ff[0];
 969
 970     nri              = nlist->nri;
 971     iinr             = nlist->iinr;
 972     jindex           = nlist->jindex;
 973     jjnr             = nlist->jjnr;
 974     shiftidx         = nlist->shift;
 975     gid              = nlist->gid;
 976     shiftvec         = fr->shift_vec[0];
 977     fshift           = fr->fshift[0];
 978     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 979     charge           = mdatoms->chargeA;
 980     nvdwtype         = fr->ntype;
 981     vdwparam         = fr->nbfp;
 982     vdwtype          = mdatoms->typeA;
 983
 984     /* Setup water-specific parameters */
 985     inr              = nlist->iinr[0];
 986     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 987     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 988     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 989     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 990
 991     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 992     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 993     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 994     vdwjidx0A        = 2*vdwtype[inr+0];
 995     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 996     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 997     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 998     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 999     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1000     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1001     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1002     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1003     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1004     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1005     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1006
1007     /* Avoid stupid compiler warnings */
1008     jnrA = jnrB = 0;
1009     j_coord_offsetA = 0;
1010     j_coord_offsetB = 0;
1011
1012     outeriter        = 0;
1013     inneriter        = 0;
1014
1015     /* Start outer loop over neighborlists */
1016     for(iidx=0; iidx<nri; iidx++)
1017     {
1018         /* Load shift vector for this list */
1019         i_shift_offset   = DIM*shiftidx[iidx];
1020
1021         /* Load limits for loop over neighbors */
1022         j_index_start    = jindex[iidx];
1023         j_index_end      = jindex[iidx+1];
1024
1025         /* Get outer coordinate index */
1026         inr              = iinr[iidx];
1027         i_coord_offset   = DIM*inr;
1028
1029         /* Load i particle coords and add shift vector */
1030         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1031                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1032
1033         fix0             = _fjsp_setzero_v2r8();
1034         fiy0             = _fjsp_setzero_v2r8();
1035         fiz0             = _fjsp_setzero_v2r8();
1036         fix1             = _fjsp_setzero_v2r8();
1037         fiy1             = _fjsp_setzero_v2r8();
1038         fiz1             = _fjsp_setzero_v2r8();
1039         fix2             = _fjsp_setzero_v2r8();
1040         fiy2             = _fjsp_setzero_v2r8();
1041         fiz2             = _fjsp_setzero_v2r8();
1042         fix3             = _fjsp_setzero_v2r8();
1043         fiy3             = _fjsp_setzero_v2r8();
1044         fiz3             = _fjsp_setzero_v2r8();
1045
1046         /* Start inner kernel loop */
1047         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1048         {
1049
1050             /* Get j neighbor index, and coordinate index */
1051             jnrA             = jjnr[jidx];
1052             jnrB             = jjnr[jidx+1];
1053             j_coord_offsetA  = DIM*jnrA;
1054             j_coord_offsetB  = DIM*jnrB;
1055
1056             /* load j atom coordinates */
1057             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1058                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1059                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1060
1061             /* Calculate displacement vector */
1062             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1063             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1064             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1065             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1066             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1067             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1068             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1069             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1070             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1071             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1072             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1073             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1074             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1075             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1076             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1077             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1078             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1079             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1080             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1081             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1082             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1083             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1084             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1085             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1086             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1087             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1088             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1089             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1090             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1091             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1092
1093             /* Calculate squared distance and things based on it */
1094             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1095             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1096             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1097             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1098             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1099             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1100             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1101             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1102             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1103             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1104
1105             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1106             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1107             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1108             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1109             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1110             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1111             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1112             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1113             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1114
1115             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1116             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1117             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1118             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1119             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1120             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1121             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1122             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1123             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1124             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1125
1126             fjx0             = _fjsp_setzero_v2r8();
1127             fjy0             = _fjsp_setzero_v2r8();
1128             fjz0             = _fjsp_setzero_v2r8();
1129             fjx1             = _fjsp_setzero_v2r8();
1130             fjy1             = _fjsp_setzero_v2r8();
1131             fjz1             = _fjsp_setzero_v2r8();
1132             fjx2             = _fjsp_setzero_v2r8();
1133             fjy2             = _fjsp_setzero_v2r8();
1134             fjz2             = _fjsp_setzero_v2r8();
1135             fjx3             = _fjsp_setzero_v2r8();
1136             fjy3             = _fjsp_setzero_v2r8();
1137             fjz3             = _fjsp_setzero_v2r8();
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             /* LENNARD-JONES DISPERSION/REPULSION */
1144
1145             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1146             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1147
1148             fscal            = fvdw;
1149
1150             /* Update vectorial force */
1151             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1152             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1153             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1154
1155             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1156             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1157             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             /* COULOMB ELECTROSTATICS */
1164             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1165             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1166
1167             fscal            = felec;
1168
1169             /* Update vectorial force */
1170             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1171             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1172             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1173
1174             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1175             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1176             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1177
1178             /**************************
1179              * CALCULATE INTERACTIONS *
1180              **************************/
1181
1182             /* COULOMB ELECTROSTATICS */
1183             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1184             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1185
1186             fscal            = felec;
1187
1188             /* Update vectorial force */
1189             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1190             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1191             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1192
1193             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1194             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1195             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             /* COULOMB ELECTROSTATICS */
1202             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1203             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1204
1205             fscal            = felec;
1206
1207             /* Update vectorial force */
1208             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1209             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1210             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1211
1212             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1213             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1214             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1215
1216             /**************************
1217              * CALCULATE INTERACTIONS *
1218              **************************/
1219
1220             /* COULOMB ELECTROSTATICS */
1221             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1222             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1223
1224             fscal            = felec;
1225
1226             /* Update vectorial force */
1227             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1228             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1229             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1230
1231             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1232             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1233             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1234
1235             /**************************
1236              * CALCULATE INTERACTIONS *
1237              **************************/
1238
1239             /* COULOMB ELECTROSTATICS */
1240             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1241             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1242
1243             fscal            = felec;
1244
1245             /* Update vectorial force */
1246             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1247             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1248             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1249
1250             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1251             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1252             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1253
1254             /**************************
1255              * CALCULATE INTERACTIONS *
1256              **************************/
1257
1258             /* COULOMB ELECTROSTATICS */
1259             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1260             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
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             /* COULOMB ELECTROSTATICS */
1278             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1279             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1280
1281             fscal            = felec;
1282
1283             /* Update vectorial force */
1284             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1285             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1286             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1287
1288             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1289             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1290             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1291
1292             /**************************
1293              * CALCULATE INTERACTIONS *
1294              **************************/
1295
1296             /* COULOMB ELECTROSTATICS */
1297             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1298             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1299
1300             fscal            = felec;
1301
1302             /* Update vectorial force */
1303             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1304             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1305             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1306
1307             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1308             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1309             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1310
1311             /**************************
1312              * CALCULATE INTERACTIONS *
1313              **************************/
1314
1315             /* COULOMB ELECTROSTATICS */
1316             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1317             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1318
1319             fscal            = felec;
1320
1321             /* Update vectorial force */
1322             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1323             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1324             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1325
1326             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1327             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1328             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1329
1330             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);
1331
1332             /* Inner loop uses 303 flops */
1333         }
1334
1335         if(jidx<j_index_end)
1336         {
1337
1338             jnrA             = jjnr[jidx];
1339             j_coord_offsetA  = DIM*jnrA;
1340
1341             /* load j atom coordinates */
1342             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1343                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1344                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1345
1346             /* Calculate displacement vector */
1347             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1348             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1349             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1350             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1351             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1352             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1353             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1354             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1355             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1356             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1357             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1358             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1359             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1360             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1361             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1362             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1363             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1364             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1365             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1366             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1367             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1368             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1369             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1370             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1371             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1372             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1373             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1374             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1375             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1376             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1377
1378             /* Calculate squared distance and things based on it */
1379             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1380             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1381             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1382             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1383             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1384             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1385             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1386             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1387             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1388             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1389
1390             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1391             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1392             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1393             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1394             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1395             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1396             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1397             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1398             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1399
1400             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1401             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1402             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1403             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1404             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1405             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1406             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1407             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1408             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1409             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1410
1411             fjx0             = _fjsp_setzero_v2r8();
1412             fjy0             = _fjsp_setzero_v2r8();
1413             fjz0             = _fjsp_setzero_v2r8();
1414             fjx1             = _fjsp_setzero_v2r8();
1415             fjy1             = _fjsp_setzero_v2r8();
1416             fjz1             = _fjsp_setzero_v2r8();
1417             fjx2             = _fjsp_setzero_v2r8();
1418             fjy2             = _fjsp_setzero_v2r8();
1419             fjz2             = _fjsp_setzero_v2r8();
1420             fjx3             = _fjsp_setzero_v2r8();
1421             fjy3             = _fjsp_setzero_v2r8();
1422             fjz3             = _fjsp_setzero_v2r8();
1423
1424             /**************************
1425              * CALCULATE INTERACTIONS *
1426              **************************/
1427
1428             /* LENNARD-JONES DISPERSION/REPULSION */
1429
1430             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1431             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1432
1433             fscal            = fvdw;
1434
1435             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1436
1437             /* Update vectorial force */
1438             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1439             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1440             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1441
1442             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1443             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1444             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1445
1446             /**************************
1447              * CALCULATE INTERACTIONS *
1448              **************************/
1449
1450             /* COULOMB ELECTROSTATICS */
1451             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1452             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1453
1454             fscal            = felec;
1455
1456             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1457
1458             /* Update vectorial force */
1459             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1460             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1461             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1462
1463             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1464             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1465             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1466
1467             /**************************
1468              * CALCULATE INTERACTIONS *
1469              **************************/
1470
1471             /* COULOMB ELECTROSTATICS */
1472             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1473             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1474
1475             fscal            = felec;
1476
1477             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1478
1479             /* Update vectorial force */
1480             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1481             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1482             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1483
1484             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1485             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1486             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1487
1488             /**************************
1489              * CALCULATE INTERACTIONS *
1490              **************************/
1491
1492             /* COULOMB ELECTROSTATICS */
1493             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1494             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1495
1496             fscal            = felec;
1497
1498             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1499
1500             /* Update vectorial force */
1501             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1502             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1503             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1504
1505             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1506             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1507             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             /* COULOMB ELECTROSTATICS */
1514             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1515             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1516
1517             fscal            = felec;
1518
1519             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1520
1521             /* Update vectorial force */
1522             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1523             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1524             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1525
1526             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1527             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1528             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1529
1530             /**************************
1531              * CALCULATE INTERACTIONS *
1532              **************************/
1533
1534             /* COULOMB ELECTROSTATICS */
1535             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1536             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1537
1538             fscal            = felec;
1539
1540             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1541
1542             /* Update vectorial force */
1543             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1544             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1545             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1546
1547             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1548             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1549             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1550
1551             /**************************
1552              * CALCULATE INTERACTIONS *
1553              **************************/
1554
1555             /* COULOMB ELECTROSTATICS */
1556             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1557             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1558
1559             fscal            = felec;
1560
1561             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1562
1563             /* Update vectorial force */
1564             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1565             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1566             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1567
1568             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1569             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1570             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1571
1572             /**************************
1573              * CALCULATE INTERACTIONS *
1574              **************************/
1575
1576             /* COULOMB ELECTROSTATICS */
1577             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1578             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1579
1580             fscal            = felec;
1581
1582             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1583
1584             /* Update vectorial force */
1585             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1586             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1587             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1588
1589             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1590             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1591             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1592
1593             /**************************
1594              * CALCULATE INTERACTIONS *
1595              **************************/
1596
1597             /* COULOMB ELECTROSTATICS */
1598             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1599             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1600
1601             fscal            = felec;
1602
1603             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1604
1605             /* Update vectorial force */
1606             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1607             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1608             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1609
1610             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1611             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1612             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             /* COULOMB ELECTROSTATICS */
1619             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1620             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1621
1622             fscal            = felec;
1623
1624             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1625
1626             /* Update vectorial force */
1627             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1628             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1629             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1630
1631             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1632             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1633             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1634
1635             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1636
1637             /* Inner loop uses 303 flops */
1638         }
1639
1640         /* End of innermost loop */
1641
1642         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1643                                               f+i_coord_offset,fshift+i_shift_offset);
1644
1645         /* Increment number of inner iterations */
1646         inneriter                  += j_index_end - j_index_start;
1647
1648         /* Outer loop uses 24 flops */
1649     }
1650
1651     /* Increment number of outer iterations */
1652     outeriter        += nri;
1653
1654     /* Update outer/inner flops */
1655
1656     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1657 }