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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 112     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 113     _fjsp_v2r8       itab_tmp;
 114     _fjsp_v2r8       dummy_mask,cutoff_mask;
 115     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 116     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 117     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 118
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 139     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 140     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 144     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 145     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 148     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 149     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 150     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 151     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 152     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 153     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 154     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 155     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 156     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 157     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 184
 185         fix0             = _fjsp_setzero_v2r8();
 186         fiy0             = _fjsp_setzero_v2r8();
 187         fiz0             = _fjsp_setzero_v2r8();
 188         fix1             = _fjsp_setzero_v2r8();
 189         fiy1             = _fjsp_setzero_v2r8();
 190         fiz1             = _fjsp_setzero_v2r8();
 191         fix2             = _fjsp_setzero_v2r8();
 192         fiy2             = _fjsp_setzero_v2r8();
 193         fiz2             = _fjsp_setzero_v2r8();
 194         fix3             = _fjsp_setzero_v2r8();
 195         fiy3             = _fjsp_setzero_v2r8();
 196         fiz3             = _fjsp_setzero_v2r8();
 197
 198         /* Reset potential sums */
 199         velecsum         = _fjsp_setzero_v2r8();
 200         vvdwsum          = _fjsp_setzero_v2r8();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211
 212             /* load j atom coordinates */
 213             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 215                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 219             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 220             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 221             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 222             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 223             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 224             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 225             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 226             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 227             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 228             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 229             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 230             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 231             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 232             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 233             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 234             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 235             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 236             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 237             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 238             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 239             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 240             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 241             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 242             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 243             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 244             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 245             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 246             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 247             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 248
 249             /* Calculate squared distance and things based on it */
 250             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 251             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 252             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 253             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 254             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 255             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 256             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 257             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 258             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 259             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 260
 261             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 262             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 263             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 264             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 265             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 266             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 267             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 268             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 269             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 270
 271             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 272             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 273             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 274             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 275             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 276             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 277             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 278             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 279             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 280             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 281
 282             fjx0             = _fjsp_setzero_v2r8();
 283             fjy0             = _fjsp_setzero_v2r8();
 284             fjz0             = _fjsp_setzero_v2r8();
 285             fjx1             = _fjsp_setzero_v2r8();
 286             fjy1             = _fjsp_setzero_v2r8();
 287             fjz1             = _fjsp_setzero_v2r8();
 288             fjx2             = _fjsp_setzero_v2r8();
 289             fjy2             = _fjsp_setzero_v2r8();
 290             fjz2             = _fjsp_setzero_v2r8();
 291             fjx3             = _fjsp_setzero_v2r8();
 292             fjy3             = _fjsp_setzero_v2r8();
 293             fjz3             = _fjsp_setzero_v2r8();
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             /* LENNARD-JONES DISPERSION/REPULSION */
 300
 301             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 302             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 303             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 304             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 305             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 309
 310             fscal            = fvdw;
 311
 312             /* Update vectorial force */
 313             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 314             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 315             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 316
 317             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 318             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 319             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             /* COULOMB ELECTROSTATICS */
 326             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 327             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 328
 329             /* Update potential sum for this i atom from the interaction with this j atom. */
 330             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 331
 332             fscal            = felec;
 333
 334             /* Update vectorial force */
 335             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 336             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 337             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 338
 339             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 340             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 341             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             /* COULOMB ELECTROSTATICS */
 348             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 349             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 353
 354             fscal            = felec;
 355
 356             /* Update vectorial force */
 357             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 358             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 359             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 360
 361             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 362             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 363             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* COULOMB ELECTROSTATICS */
 370             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 371             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             /* Update vectorial force */
 379             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 380             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 381             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 382
 383             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 384             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 385             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             /* COULOMB ELECTROSTATICS */
 392             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 393             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             /* Update vectorial force */
 401             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 402             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 403             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 404
 405             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 406             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 407             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             /* COULOMB ELECTROSTATICS */
 414             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 415             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             /* Update vectorial force */
 423             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 424             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 425             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 426
 427             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 428             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 429             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* COULOMB ELECTROSTATICS */
 436             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 437             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 441
 442             fscal            = felec;
 443
 444             /* Update vectorial force */
 445             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 446             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 447             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 448
 449             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 450             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 451             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* COULOMB ELECTROSTATICS */
 458             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 459             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466             /* Update vectorial force */
 467             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 468             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 469             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 470
 471             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 472             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 473             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* COULOMB ELECTROSTATICS */
 480             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 481             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             /* Update vectorial force */
 489             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 490             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 491             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 492
 493             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 494             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 495             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* COULOMB ELECTROSTATICS */
 502             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 503             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             /* Update vectorial force */
 511             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 512             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 513             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 514
 515             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 516             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 517             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 518
 519             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);
 520
 521             /* Inner loop uses 317 flops */
 522         }
 523
 524         if(jidx<j_index_end)
 525         {
 526
 527             jnrA             = jjnr[jidx];
 528             j_coord_offsetA  = DIM*jnrA;
 529
 530             /* load j atom coordinates */
 531             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 532                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 533                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 534
 535             /* Calculate displacement vector */
 536             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 537             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 538             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 539             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 540             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 541             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 542             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 543             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 544             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 545             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 546             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 547             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 548             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 549             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 550             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 551             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 552             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 553             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 554             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 555             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 556             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 557             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 558             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 559             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 560             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 561             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 562             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 563             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 564             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 565             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 566
 567             /* Calculate squared distance and things based on it */
 568             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 569             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 570             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 571             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 572             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 573             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 574             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 575             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 576             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 577             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 578
 579             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 580             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 581             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 582             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 583             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 584             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 585             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 586             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 587             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 588
 589             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 590             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 591             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 592             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 593             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 594             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 595             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 596             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 597             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 598             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 599
 600             fjx0             = _fjsp_setzero_v2r8();
 601             fjy0             = _fjsp_setzero_v2r8();
 602             fjz0             = _fjsp_setzero_v2r8();
 603             fjx1             = _fjsp_setzero_v2r8();
 604             fjy1             = _fjsp_setzero_v2r8();
 605             fjz1             = _fjsp_setzero_v2r8();
 606             fjx2             = _fjsp_setzero_v2r8();
 607             fjy2             = _fjsp_setzero_v2r8();
 608             fjz2             = _fjsp_setzero_v2r8();
 609             fjx3             = _fjsp_setzero_v2r8();
 610             fjy3             = _fjsp_setzero_v2r8();
 611             fjz3             = _fjsp_setzero_v2r8();
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             /* LENNARD-JONES DISPERSION/REPULSION */
 618
 619             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 620             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 621             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 622             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 623             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 627             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 628
 629             fscal            = fvdw;
 630
 631             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 632
 633             /* Update vectorial force */
 634             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 635             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 636             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 637
 638             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 639             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 640             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 641
 642             /**************************
 643              * CALCULATE INTERACTIONS *
 644              **************************/
 645
 646             /* COULOMB ELECTROSTATICS */
 647             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 648             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 649
 650             /* Update potential sum for this i atom from the interaction with this j atom. */
 651             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 652             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 657
 658             /* Update vectorial force */
 659             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 660             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 661             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 662
 663             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 664             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 665             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 666
 667             /**************************
 668              * CALCULATE INTERACTIONS *
 669              **************************/
 670
 671             /* COULOMB ELECTROSTATICS */
 672             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 673             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 674
 675             /* Update potential sum for this i atom from the interaction with this j atom. */
 676             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 677             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 678
 679             fscal            = felec;
 680
 681             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 682
 683             /* Update vectorial force */
 684             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 685             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 686             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 687
 688             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 689             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 690             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             /* COULOMB ELECTROSTATICS */
 697             velec            = _fjsp_mul_v2r8(qq13,rinv13);
 698             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
 699
 700             /* Update potential sum for this i atom from the interaction with this j atom. */
 701             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 702             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 703
 704             fscal            = felec;
 705
 706             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 707
 708             /* Update vectorial force */
 709             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 710             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 711             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 712
 713             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 714             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 715             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 716
 717             /**************************
 718              * CALCULATE INTERACTIONS *
 719              **************************/
 720
 721             /* COULOMB ELECTROSTATICS */
 722             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 723             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 724
 725             /* Update potential sum for this i atom from the interaction with this j atom. */
 726             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 727             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 728
 729             fscal            = felec;
 730
 731             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 732
 733             /* Update vectorial force */
 734             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 735             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 736             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 737
 738             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 739             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 740             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             /* COULOMB ELECTROSTATICS */
 747             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 748             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 749
 750             /* Update potential sum for this i atom from the interaction with this j atom. */
 751             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 752             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 753
 754             fscal            = felec;
 755
 756             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 757
 758             /* Update vectorial force */
 759             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 760             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 761             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 762
 763             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 764             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 765             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             /* COULOMB ELECTROSTATICS */
 772             velec            = _fjsp_mul_v2r8(qq23,rinv23);
 773             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
 774
 775             /* Update potential sum for this i atom from the interaction with this j atom. */
 776             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 777             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 778
 779             fscal            = felec;
 780
 781             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 782
 783             /* Update vectorial force */
 784             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 785             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 786             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 787
 788             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 789             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 790             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             /* COULOMB ELECTROSTATICS */
 797             velec            = _fjsp_mul_v2r8(qq31,rinv31);
 798             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 802             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 807
 808             /* Update vectorial force */
 809             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 810             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 811             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 812
 813             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 814             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 815             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             /* COULOMB ELECTROSTATICS */
 822             velec            = _fjsp_mul_v2r8(qq32,rinv32);
 823             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
 824
 825             /* Update potential sum for this i atom from the interaction with this j atom. */
 826             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 827             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 828
 829             fscal            = felec;
 830
 831             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 832
 833             /* Update vectorial force */
 834             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 835             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 836             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 837
 838             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 839             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 840             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             /* COULOMB ELECTROSTATICS */
 847             velec            = _fjsp_mul_v2r8(qq33,rinv33);
 848             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
 849
 850             /* Update potential sum for this i atom from the interaction with this j atom. */
 851             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 852             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 853
 854             fscal            = felec;
 855
 856             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 857
 858             /* Update vectorial force */
 859             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 860             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 861             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 862
 863             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 864             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 865             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 866
 867             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 868
 869             /* Inner loop uses 317 flops */
 870         }
 871
 872         /* End of innermost loop */
 873
 874         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 875                                               f+i_coord_offset,fshift+i_shift_offset);
 876
 877         ggid                        = gid[iidx];
 878         /* Update potential energies */
 879         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 880         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 881
 882         /* Increment number of inner iterations */
 883         inneriter                  += j_index_end - j_index_start;
 884
 885         /* Outer loop uses 26 flops */
 886     }
 887
 888     /* Increment number of outer iterations */
 889     outeriter        += nri;
 890
 891     /* Update outer/inner flops */
 892
 893     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*317);
 894 }
 895 /*
 896  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 897  * Electrostatics interaction: Coulomb
 898  * VdW interaction:            LennardJones
 899  * Geometry:                   Water4-Water4
 900  * Calculate force/pot:        Force
 901  */
 902 void
 903 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 904                     (t_nblist                    * gmx_restrict       nlist,
 905                      rvec                        * gmx_restrict          xx,
 906                      rvec                        * gmx_restrict          ff,
 907                      t_forcerec                  * gmx_restrict          fr,
 908                      t_mdatoms                   * gmx_restrict     mdatoms,
 909                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 910                      t_nrnb                      * gmx_restrict        nrnb)
 911 {
 912     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 913      * just 0 for non-waters.
 914      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 915      * jnr indices corresponding to data put in the four positions in the SIMD register.
 916      */
 917     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 918     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 919     int              jnrA,jnrB;
 920     int              j_coord_offsetA,j_coord_offsetB;
 921     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 922     real             rcutoff_scalar;
 923     real             *shiftvec,*fshift,*x,*f;
 924     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 925     int              vdwioffset0;
 926     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 927     int              vdwioffset1;
 928     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 929     int              vdwioffset2;
 930     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 931     int              vdwioffset3;
 932     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 933     int              vdwjidx0A,vdwjidx0B;
 934     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 935     int              vdwjidx1A,vdwjidx1B;
 936     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 937     int              vdwjidx2A,vdwjidx2B;
 938     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 939     int              vdwjidx3A,vdwjidx3B;
 940     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 941     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 942     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 943     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 944     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 945     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 946     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 947     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 948     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 949     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 950     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 951     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 952     real             *charge;
 953     int              nvdwtype;
 954     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 955     int              *vdwtype;
 956     real             *vdwparam;
 957     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 958     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 959     _fjsp_v2r8       itab_tmp;
 960     _fjsp_v2r8       dummy_mask,cutoff_mask;
 961     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 962     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 963     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 964
 965     x                = xx[0];
 966     f                = ff[0];
 967
 968     nri              = nlist->nri;
 969     iinr             = nlist->iinr;
 970     jindex           = nlist->jindex;
 971     jjnr             = nlist->jjnr;
 972     shiftidx         = nlist->shift;
 973     gid              = nlist->gid;
 974     shiftvec         = fr->shift_vec[0];
 975     fshift           = fr->fshift[0];
 976     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 977     charge           = mdatoms->chargeA;
 978     nvdwtype         = fr->ntype;
 979     vdwparam         = fr->nbfp;
 980     vdwtype          = mdatoms->typeA;
 981
 982     /* Setup water-specific parameters */
 983     inr              = nlist->iinr[0];
 984     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 985     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 986     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 987     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 988
 989     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 990     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 991     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 992     vdwjidx0A        = 2*vdwtype[inr+0];
 993     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 994     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 995     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 996     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 997     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 998     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 999     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1000     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1001     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1002     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1003     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1004
1005     /* Avoid stupid compiler warnings */
1006     jnrA = jnrB = 0;
1007     j_coord_offsetA = 0;
1008     j_coord_offsetB = 0;
1009
1010     outeriter        = 0;
1011     inneriter        = 0;
1012
1013     /* Start outer loop over neighborlists */
1014     for(iidx=0; iidx<nri; iidx++)
1015     {
1016         /* Load shift vector for this list */
1017         i_shift_offset   = DIM*shiftidx[iidx];
1018
1019         /* Load limits for loop over neighbors */
1020         j_index_start    = jindex[iidx];
1021         j_index_end      = jindex[iidx+1];
1022
1023         /* Get outer coordinate index */
1024         inr              = iinr[iidx];
1025         i_coord_offset   = DIM*inr;
1026
1027         /* Load i particle coords and add shift vector */
1028         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1029                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1030
1031         fix0             = _fjsp_setzero_v2r8();
1032         fiy0             = _fjsp_setzero_v2r8();
1033         fiz0             = _fjsp_setzero_v2r8();
1034         fix1             = _fjsp_setzero_v2r8();
1035         fiy1             = _fjsp_setzero_v2r8();
1036         fiz1             = _fjsp_setzero_v2r8();
1037         fix2             = _fjsp_setzero_v2r8();
1038         fiy2             = _fjsp_setzero_v2r8();
1039         fiz2             = _fjsp_setzero_v2r8();
1040         fix3             = _fjsp_setzero_v2r8();
1041         fiy3             = _fjsp_setzero_v2r8();
1042         fiz3             = _fjsp_setzero_v2r8();
1043
1044         /* Start inner kernel loop */
1045         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1046         {
1047
1048             /* Get j neighbor index, and coordinate index */
1049             jnrA             = jjnr[jidx];
1050             jnrB             = jjnr[jidx+1];
1051             j_coord_offsetA  = DIM*jnrA;
1052             j_coord_offsetB  = DIM*jnrB;
1053
1054             /* load j atom coordinates */
1055             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1056                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1057                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1058
1059             /* Calculate displacement vector */
1060             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1061             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1062             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1063             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1064             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1065             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1066             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1067             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1068             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1069             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1070             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1071             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1072             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1073             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1074             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1075             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1076             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1077             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1078             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1079             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1080             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1081             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1082             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1083             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1084             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1085             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1086             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1087             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1088             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1089             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1090
1091             /* Calculate squared distance and things based on it */
1092             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1093             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1094             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1095             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1096             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1097             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1098             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1099             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1100             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1101             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1102
1103             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1104             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1105             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1106             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1107             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1108             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1109             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1110             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1111             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1112
1113             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1114             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1115             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1116             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1117             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1118             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1119             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1120             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1121             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1122             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1123
1124             fjx0             = _fjsp_setzero_v2r8();
1125             fjy0             = _fjsp_setzero_v2r8();
1126             fjz0             = _fjsp_setzero_v2r8();
1127             fjx1             = _fjsp_setzero_v2r8();
1128             fjy1             = _fjsp_setzero_v2r8();
1129             fjz1             = _fjsp_setzero_v2r8();
1130             fjx2             = _fjsp_setzero_v2r8();
1131             fjy2             = _fjsp_setzero_v2r8();
1132             fjz2             = _fjsp_setzero_v2r8();
1133             fjx3             = _fjsp_setzero_v2r8();
1134             fjy3             = _fjsp_setzero_v2r8();
1135             fjz3             = _fjsp_setzero_v2r8();
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             /* LENNARD-JONES DISPERSION/REPULSION */
1142
1143             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1144             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1145
1146             fscal            = fvdw;
1147
1148             /* Update vectorial force */
1149             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1150             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1151             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1152
1153             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1154             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1155             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             /* COULOMB ELECTROSTATICS */
1162             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1163             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1164
1165             fscal            = felec;
1166
1167             /* Update vectorial force */
1168             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1169             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1170             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1171
1172             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1173             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1174             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             /* COULOMB ELECTROSTATICS */
1181             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1182             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1183
1184             fscal            = felec;
1185
1186             /* Update vectorial force */
1187             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1188             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1189             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1190
1191             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1192             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1193             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             /* COULOMB ELECTROSTATICS */
1200             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1201             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1202
1203             fscal            = felec;
1204
1205             /* Update vectorial force */
1206             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1207             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1208             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1209
1210             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1211             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1212             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1213
1214             /**************************
1215              * CALCULATE INTERACTIONS *
1216              **************************/
1217
1218             /* COULOMB ELECTROSTATICS */
1219             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1220             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1221
1222             fscal            = felec;
1223
1224             /* Update vectorial force */
1225             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1226             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1227             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1228
1229             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1230             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1231             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             /* COULOMB ELECTROSTATICS */
1238             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1239             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1240
1241             fscal            = felec;
1242
1243             /* Update vectorial force */
1244             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1245             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1246             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1247
1248             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1249             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1250             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1251
1252             /**************************
1253              * CALCULATE INTERACTIONS *
1254              **************************/
1255
1256             /* COULOMB ELECTROSTATICS */
1257             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1258             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1259
1260             fscal            = felec;
1261
1262             /* Update vectorial force */
1263             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1264             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1265             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1266
1267             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1268             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1269             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1270
1271             /**************************
1272              * CALCULATE INTERACTIONS *
1273              **************************/
1274
1275             /* COULOMB ELECTROSTATICS */
1276             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1277             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1278
1279             fscal            = felec;
1280
1281             /* Update vectorial force */
1282             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1283             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1284             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1285
1286             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1287             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1288             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1289
1290             /**************************
1291              * CALCULATE INTERACTIONS *
1292              **************************/
1293
1294             /* COULOMB ELECTROSTATICS */
1295             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1296             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1297
1298             fscal            = felec;
1299
1300             /* Update vectorial force */
1301             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1302             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1303             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1304
1305             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1306             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1307             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1308
1309             /**************************
1310              * CALCULATE INTERACTIONS *
1311              **************************/
1312
1313             /* COULOMB ELECTROSTATICS */
1314             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1315             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1316
1317             fscal            = felec;
1318
1319             /* Update vectorial force */
1320             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1321             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1322             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1323
1324             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1325             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1326             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1327
1328             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);
1329
1330             /* Inner loop uses 303 flops */
1331         }
1332
1333         if(jidx<j_index_end)
1334         {
1335
1336             jnrA             = jjnr[jidx];
1337             j_coord_offsetA  = DIM*jnrA;
1338
1339             /* load j atom coordinates */
1340             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1341                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1342                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1343
1344             /* Calculate displacement vector */
1345             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1346             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1347             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1348             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1349             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1350             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1351             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1352             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1353             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1354             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1355             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1356             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1357             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1358             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1359             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1360             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1361             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1362             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1363             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1364             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1365             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1366             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1367             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1368             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1369             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1370             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1371             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1372             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1373             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1374             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1375
1376             /* Calculate squared distance and things based on it */
1377             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1378             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1379             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1380             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1381             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1382             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1383             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1384             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1385             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1386             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1387
1388             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1389             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1390             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1391             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1392             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1393             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1394             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1395             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1396             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1397
1398             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1399             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1400             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1401             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1402             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1403             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1404             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1405             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1406             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1407             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1408
1409             fjx0             = _fjsp_setzero_v2r8();
1410             fjy0             = _fjsp_setzero_v2r8();
1411             fjz0             = _fjsp_setzero_v2r8();
1412             fjx1             = _fjsp_setzero_v2r8();
1413             fjy1             = _fjsp_setzero_v2r8();
1414             fjz1             = _fjsp_setzero_v2r8();
1415             fjx2             = _fjsp_setzero_v2r8();
1416             fjy2             = _fjsp_setzero_v2r8();
1417             fjz2             = _fjsp_setzero_v2r8();
1418             fjx3             = _fjsp_setzero_v2r8();
1419             fjy3             = _fjsp_setzero_v2r8();
1420             fjz3             = _fjsp_setzero_v2r8();
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             /* LENNARD-JONES DISPERSION/REPULSION */
1427
1428             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1429             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1430
1431             fscal            = fvdw;
1432
1433             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1434
1435             /* Update vectorial force */
1436             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1437             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1438             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1439
1440             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1441             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1442             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1443
1444             /**************************
1445              * CALCULATE INTERACTIONS *
1446              **************************/
1447
1448             /* COULOMB ELECTROSTATICS */
1449             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1450             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1451
1452             fscal            = felec;
1453
1454             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1455
1456             /* Update vectorial force */
1457             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1458             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1459             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1460
1461             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1462             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1463             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1464
1465             /**************************
1466              * CALCULATE INTERACTIONS *
1467              **************************/
1468
1469             /* COULOMB ELECTROSTATICS */
1470             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1471             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1472
1473             fscal            = felec;
1474
1475             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1476
1477             /* Update vectorial force */
1478             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1479             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1480             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1481
1482             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1483             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1484             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1485
1486             /**************************
1487              * CALCULATE INTERACTIONS *
1488              **************************/
1489
1490             /* COULOMB ELECTROSTATICS */
1491             velec            = _fjsp_mul_v2r8(qq13,rinv13);
1492             felec            = _fjsp_mul_v2r8(velec,rinvsq13);
1493
1494             fscal            = felec;
1495
1496             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1497
1498             /* Update vectorial force */
1499             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1500             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1501             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1502
1503             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1504             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1505             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1506
1507             /**************************
1508              * CALCULATE INTERACTIONS *
1509              **************************/
1510
1511             /* COULOMB ELECTROSTATICS */
1512             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1513             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1514
1515             fscal            = felec;
1516
1517             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1518
1519             /* Update vectorial force */
1520             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1521             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1522             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1523
1524             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1525             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1526             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1527
1528             /**************************
1529              * CALCULATE INTERACTIONS *
1530              **************************/
1531
1532             /* COULOMB ELECTROSTATICS */
1533             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1534             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1535
1536             fscal            = felec;
1537
1538             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1539
1540             /* Update vectorial force */
1541             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1542             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1543             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1544
1545             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1546             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1547             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1548
1549             /**************************
1550              * CALCULATE INTERACTIONS *
1551              **************************/
1552
1553             /* COULOMB ELECTROSTATICS */
1554             velec            = _fjsp_mul_v2r8(qq23,rinv23);
1555             felec            = _fjsp_mul_v2r8(velec,rinvsq23);
1556
1557             fscal            = felec;
1558
1559             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1560
1561             /* Update vectorial force */
1562             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1563             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1564             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1565
1566             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1567             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1568             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1569
1570             /**************************
1571              * CALCULATE INTERACTIONS *
1572              **************************/
1573
1574             /* COULOMB ELECTROSTATICS */
1575             velec            = _fjsp_mul_v2r8(qq31,rinv31);
1576             felec            = _fjsp_mul_v2r8(velec,rinvsq31);
1577
1578             fscal            = felec;
1579
1580             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1581
1582             /* Update vectorial force */
1583             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1584             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1585             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1586
1587             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1588             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1589             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1590
1591             /**************************
1592              * CALCULATE INTERACTIONS *
1593              **************************/
1594
1595             /* COULOMB ELECTROSTATICS */
1596             velec            = _fjsp_mul_v2r8(qq32,rinv32);
1597             felec            = _fjsp_mul_v2r8(velec,rinvsq32);
1598
1599             fscal            = felec;
1600
1601             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1602
1603             /* Update vectorial force */
1604             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1605             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1606             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1607
1608             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1609             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1610             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             /* COULOMB ELECTROSTATICS */
1617             velec            = _fjsp_mul_v2r8(qq33,rinv33);
1618             felec            = _fjsp_mul_v2r8(velec,rinvsq33);
1619
1620             fscal            = felec;
1621
1622             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1623
1624             /* Update vectorial force */
1625             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1626             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1627             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1628
1629             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1630             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1631             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1632
1633             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1634
1635             /* Inner loop uses 303 flops */
1636         }
1637
1638         /* End of innermost loop */
1639
1640         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1641                                               f+i_coord_offset,fshift+i_shift_offset);
1642
1643         /* Increment number of inner iterations */
1644         inneriter                  += j_index_end - j_index_start;
1645
1646         /* Outer loop uses 24 flops */
1647     }
1648
1649     /* Increment number of outer iterations */
1650     outeriter        += nri;
1651
1652     /* Update outer/inner flops */
1653
1654     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1655 }