src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  95     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 102     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 103     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 104     real             *vftab;
 105     _fjsp_v2r8       itab_tmp;
 106     _fjsp_v2r8       dummy_mask,cutoff_mask;
 107     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 108     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 109     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 110
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 134     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 135     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 163
 164         fix0             = _fjsp_setzero_v2r8();
 165         fiy0             = _fjsp_setzero_v2r8();
 166         fiz0             = _fjsp_setzero_v2r8();
 167         fix1             = _fjsp_setzero_v2r8();
 168         fiy1             = _fjsp_setzero_v2r8();
 169         fiz1             = _fjsp_setzero_v2r8();
 170         fix2             = _fjsp_setzero_v2r8();
 171         fiy2             = _fjsp_setzero_v2r8();
 172         fiz2             = _fjsp_setzero_v2r8();
 173         fix3             = _fjsp_setzero_v2r8();
 174         fiy3             = _fjsp_setzero_v2r8();
 175         fiz3             = _fjsp_setzero_v2r8();
 176
 177         /* Reset potential sums */
 178         velecsum         = _fjsp_setzero_v2r8();
 179         vvdwsum          = _fjsp_setzero_v2r8();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190
 191             /* load j atom coordinates */
 192             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 196             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 197             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 198             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 199             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 200             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 201             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 202             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 203             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 204             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 205             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 206             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 207             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 208
 209             /* Calculate squared distance and things based on it */
 210             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 211             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 212             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 213             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 214
 215             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 216             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 217             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 218             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 219
 220             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 221             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 222             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 223
 224             /* Load parameters for j particles */
 225             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 226             vdwjidx0A        = 2*vdwtype[jnrA+0];
 227             vdwjidx0B        = 2*vdwtype[jnrB+0];
 228
 229             fjx0             = _fjsp_setzero_v2r8();
 230             fjy0             = _fjsp_setzero_v2r8();
 231             fjz0             = _fjsp_setzero_v2r8();
 232
 233             /**************************
 234              * CALCULATE INTERACTIONS *
 235              **************************/
 236
 237             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 241                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 242
 243             /* Calculate table index by multiplying r with table scale and truncate to integer */
 244             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 245             itab_tmp         = _fjsp_dtox_v2r8(rt);
 246             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 247             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 248             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 249
 250             vfconv.i[0]     *= 8;
 251             vfconv.i[1]     *= 8;
 252
 253             /* CUBIC SPLINE TABLE DISPERSION */
 254             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 255             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 256             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 257             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 258             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 259             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 260             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 261             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 262             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 263             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 264             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 265
 266             /* CUBIC SPLINE TABLE REPULSION */
 267             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 268             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 269             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 270             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 271             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 272             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 273             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 274             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 275             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 276             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 277             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 278             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 279             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 283
 284             fscal            = fvdw;
 285
 286             /* Update vectorial force */
 287             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 288             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 289             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 290
 291             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 292             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 293             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             /* Compute parameters for interactions between i and j atoms */
 300             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 301
 302             /* COULOMB ELECTROSTATICS */
 303             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 304             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             /* Update vectorial force */
 312             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 313             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 314             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 315
 316             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 317             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 318             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 326
 327             /* COULOMB ELECTROSTATICS */
 328             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 329             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 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             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 338             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 339             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 340
 341             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 342             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 343             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             /* Compute parameters for interactions between i and j atoms */
 350             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 351
 352             /* COULOMB ELECTROSTATICS */
 353             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 354             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 358
 359             fscal            = felec;
 360
 361             /* Update vectorial force */
 362             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 363             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 364             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 365
 366             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 367             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 368             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 369
 370             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 371
 372             /* Inner loop uses 155 flops */
 373         }
 374
 375         if(jidx<j_index_end)
 376         {
 377
 378             jnrA             = jjnr[jidx];
 379             j_coord_offsetA  = DIM*jnrA;
 380
 381             /* load j atom coordinates */
 382             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 383                                               &jx0,&jy0,&jz0);
 384
 385             /* Calculate displacement vector */
 386             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 387             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 388             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 389             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 390             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 391             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 392             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 393             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 394             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 395             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 396             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 397             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 398
 399             /* Calculate squared distance and things based on it */
 400             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 401             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 402             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 403             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 404
 405             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 406             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 407             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 408             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 409
 410             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 411             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 412             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 413
 414             /* Load parameters for j particles */
 415             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 416             vdwjidx0A        = 2*vdwtype[jnrA+0];
 417
 418             fjx0             = _fjsp_setzero_v2r8();
 419             fjy0             = _fjsp_setzero_v2r8();
 420             fjz0             = _fjsp_setzero_v2r8();
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 427
 428             /* Compute parameters for interactions between i and j atoms */
 429             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 430
 431             /* Calculate table index by multiplying r with table scale and truncate to integer */
 432             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 433             itab_tmp         = _fjsp_dtox_v2r8(rt);
 434             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 435             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 436             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 437
 438             vfconv.i[0]     *= 8;
 439             vfconv.i[1]     *= 8;
 440
 441             /* CUBIC SPLINE TABLE DISPERSION */
 442             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 443             F                = _fjsp_setzero_v2r8();
 444             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 445             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 446             H                = _fjsp_setzero_v2r8();
 447             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 448             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 449             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 450             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 451             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 452             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 453
 454             /* CUBIC SPLINE TABLE REPULSION */
 455             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 456             F                = _fjsp_setzero_v2r8();
 457             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 458             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 459             H                = _fjsp_setzero_v2r8();
 460             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 461             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 462             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 463             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 464             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 465             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 466             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 467             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 471             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 472
 473             fscal            = fvdw;
 474
 475             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 476
 477             /* Update vectorial force */
 478             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 479             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 480             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 481
 482             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 483             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 484             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* Compute parameters for interactions between i and j atoms */
 491             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 492
 493             /* COULOMB ELECTROSTATICS */
 494             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 495             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 499             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 504
 505             /* Update vectorial force */
 506             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 507             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 508             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 509
 510             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 511             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 512             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* Compute parameters for interactions between i and j atoms */
 519             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 520
 521             /* COULOMB ELECTROSTATICS */
 522             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 523             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 527             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 528
 529             fscal            = felec;
 530
 531             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 532
 533             /* Update vectorial force */
 534             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 535             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 536             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 537
 538             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 539             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 540             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             /* Compute parameters for interactions between i and j atoms */
 547             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 548
 549             /* COULOMB ELECTROSTATICS */
 550             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 551             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 555             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 556
 557             fscal            = felec;
 558
 559             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 560
 561             /* Update vectorial force */
 562             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 563             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 564             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 565
 566             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 567             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 568             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 569
 570             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 571
 572             /* Inner loop uses 155 flops */
 573         }
 574
 575         /* End of innermost loop */
 576
 577         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 578                                               f+i_coord_offset,fshift+i_shift_offset);
 579
 580         ggid                        = gid[iidx];
 581         /* Update potential energies */
 582         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 583         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 584
 585         /* Increment number of inner iterations */
 586         inneriter                  += j_index_end - j_index_start;
 587
 588         /* Outer loop uses 26 flops */
 589     }
 590
 591     /* Increment number of outer iterations */
 592     outeriter        += nri;
 593
 594     /* Update outer/inner flops */
 595
 596     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*155);
 597 }
 598 /*
 599  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 600  * Electrostatics interaction: Coulomb
 601  * VdW interaction:            CubicSplineTable
 602  * Geometry:                   Water4-Particle
 603  * Calculate force/pot:        Force
 604  */
 605 void
 606 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 607                     (t_nblist                    * gmx_restrict       nlist,
 608                      rvec                        * gmx_restrict          xx,
 609                      rvec                        * gmx_restrict          ff,
 610                      t_forcerec                  * gmx_restrict          fr,
 611                      t_mdatoms                   * gmx_restrict     mdatoms,
 612                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 613                      t_nrnb                      * gmx_restrict        nrnb)
 614 {
 615     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 616      * just 0 for non-waters.
 617      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 618      * jnr indices corresponding to data put in the four positions in the SIMD register.
 619      */
 620     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 621     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 622     int              jnrA,jnrB;
 623     int              j_coord_offsetA,j_coord_offsetB;
 624     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 625     real             rcutoff_scalar;
 626     real             *shiftvec,*fshift,*x,*f;
 627     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 628     int              vdwioffset0;
 629     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 630     int              vdwioffset1;
 631     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 632     int              vdwioffset2;
 633     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 634     int              vdwioffset3;
 635     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 636     int              vdwjidx0A,vdwjidx0B;
 637     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 638     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 639     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 640     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 641     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 642     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 643     real             *charge;
 644     int              nvdwtype;
 645     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 646     int              *vdwtype;
 647     real             *vdwparam;
 648     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 649     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 650     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 651     real             *vftab;
 652     _fjsp_v2r8       itab_tmp;
 653     _fjsp_v2r8       dummy_mask,cutoff_mask;
 654     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 655     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 656     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 657
 658     x                = xx[0];
 659     f                = ff[0];
 660
 661     nri              = nlist->nri;
 662     iinr             = nlist->iinr;
 663     jindex           = nlist->jindex;
 664     jjnr             = nlist->jjnr;
 665     shiftidx         = nlist->shift;
 666     gid              = nlist->gid;
 667     shiftvec         = fr->shift_vec[0];
 668     fshift           = fr->fshift[0];
 669     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 670     charge           = mdatoms->chargeA;
 671     nvdwtype         = fr->ntype;
 672     vdwparam         = fr->nbfp;
 673     vdwtype          = mdatoms->typeA;
 674
 675     vftab            = kernel_data->table_vdw->data;
 676     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 677
 678     /* Setup water-specific parameters */
 679     inr              = nlist->iinr[0];
 680     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 681     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 682     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 683     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 684
 685     /* Avoid stupid compiler warnings */
 686     jnrA = jnrB = 0;
 687     j_coord_offsetA = 0;
 688     j_coord_offsetB = 0;
 689
 690     outeriter        = 0;
 691     inneriter        = 0;
 692
 693     /* Start outer loop over neighborlists */
 694     for(iidx=0; iidx<nri; iidx++)
 695     {
 696         /* Load shift vector for this list */
 697         i_shift_offset   = DIM*shiftidx[iidx];
 698
 699         /* Load limits for loop over neighbors */
 700         j_index_start    = jindex[iidx];
 701         j_index_end      = jindex[iidx+1];
 702
 703         /* Get outer coordinate index */
 704         inr              = iinr[iidx];
 705         i_coord_offset   = DIM*inr;
 706
 707         /* Load i particle coords and add shift vector */
 708         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 709                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 710
 711         fix0             = _fjsp_setzero_v2r8();
 712         fiy0             = _fjsp_setzero_v2r8();
 713         fiz0             = _fjsp_setzero_v2r8();
 714         fix1             = _fjsp_setzero_v2r8();
 715         fiy1             = _fjsp_setzero_v2r8();
 716         fiz1             = _fjsp_setzero_v2r8();
 717         fix2             = _fjsp_setzero_v2r8();
 718         fiy2             = _fjsp_setzero_v2r8();
 719         fiz2             = _fjsp_setzero_v2r8();
 720         fix3             = _fjsp_setzero_v2r8();
 721         fiy3             = _fjsp_setzero_v2r8();
 722         fiz3             = _fjsp_setzero_v2r8();
 723
 724         /* Start inner kernel loop */
 725         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 726         {
 727
 728             /* Get j neighbor index, and coordinate index */
 729             jnrA             = jjnr[jidx];
 730             jnrB             = jjnr[jidx+1];
 731             j_coord_offsetA  = DIM*jnrA;
 732             j_coord_offsetB  = DIM*jnrB;
 733
 734             /* load j atom coordinates */
 735             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 736                                               &jx0,&jy0,&jz0);
 737
 738             /* Calculate displacement vector */
 739             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 740             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 741             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 742             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 743             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 744             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 745             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 746             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 747             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 748             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 749             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 750             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 751
 752             /* Calculate squared distance and things based on it */
 753             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 754             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 755             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 756             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 757
 758             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 759             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 760             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 761             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 762
 763             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 764             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 765             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 766
 767             /* Load parameters for j particles */
 768             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 769             vdwjidx0A        = 2*vdwtype[jnrA+0];
 770             vdwjidx0B        = 2*vdwtype[jnrB+0];
 771
 772             fjx0             = _fjsp_setzero_v2r8();
 773             fjy0             = _fjsp_setzero_v2r8();
 774             fjz0             = _fjsp_setzero_v2r8();
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 781
 782             /* Compute parameters for interactions between i and j atoms */
 783             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 784                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 785
 786             /* Calculate table index by multiplying r with table scale and truncate to integer */
 787             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 788             itab_tmp         = _fjsp_dtox_v2r8(rt);
 789             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 790             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 791             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 792
 793             vfconv.i[0]     *= 8;
 794             vfconv.i[1]     *= 8;
 795
 796             /* CUBIC SPLINE TABLE DISPERSION */
 797             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 798             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 799             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 800             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 801             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 802             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 803             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 804             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 805             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 806
 807             /* CUBIC SPLINE TABLE REPULSION */
 808             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 809             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 810             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 811             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 812             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 813             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 814             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 815             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 816             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 817             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 818
 819             fscal            = fvdw;
 820
 821             /* Update vectorial force */
 822             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 823             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 824             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 825
 826             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 827             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 828             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             /* Compute parameters for interactions between i and j atoms */
 835             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 836
 837             /* COULOMB ELECTROSTATICS */
 838             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 839             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 840
 841             fscal            = felec;
 842
 843             /* Update vectorial force */
 844             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 845             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 846             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 847
 848             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 849             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 850             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* Compute parameters for interactions between i and j atoms */
 857             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 858
 859             /* COULOMB ELECTROSTATICS */
 860             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 861             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 862
 863             fscal            = felec;
 864
 865             /* Update vectorial force */
 866             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 867             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 868             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 869
 870             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 871             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 872             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 873
 874             /**************************
 875              * CALCULATE INTERACTIONS *
 876              **************************/
 877
 878             /* Compute parameters for interactions between i and j atoms */
 879             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 880
 881             /* COULOMB ELECTROSTATICS */
 882             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 883             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 884
 885             fscal            = felec;
 886
 887             /* Update vectorial force */
 888             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 889             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 890             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 891
 892             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 893             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 894             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 895
 896             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 897
 898             /* Inner loop uses 144 flops */
 899         }
 900
 901         if(jidx<j_index_end)
 902         {
 903
 904             jnrA             = jjnr[jidx];
 905             j_coord_offsetA  = DIM*jnrA;
 906
 907             /* load j atom coordinates */
 908             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 909                                               &jx0,&jy0,&jz0);
 910
 911             /* Calculate displacement vector */
 912             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 913             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 914             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 915             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 916             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 917             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 918             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 919             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 920             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 921             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 922             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 923             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 924
 925             /* Calculate squared distance and things based on it */
 926             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 927             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 928             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 929             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 930
 931             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 932             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 933             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 934             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 935
 936             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 937             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 938             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 939
 940             /* Load parameters for j particles */
 941             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 942             vdwjidx0A        = 2*vdwtype[jnrA+0];
 943
 944             fjx0             = _fjsp_setzero_v2r8();
 945             fjy0             = _fjsp_setzero_v2r8();
 946             fjz0             = _fjsp_setzero_v2r8();
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 953
 954             /* Compute parameters for interactions between i and j atoms */
 955             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 956
 957             /* Calculate table index by multiplying r with table scale and truncate to integer */
 958             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 959             itab_tmp         = _fjsp_dtox_v2r8(rt);
 960             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 961             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 962             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 963
 964             vfconv.i[0]     *= 8;
 965             vfconv.i[1]     *= 8;
 966
 967             /* CUBIC SPLINE TABLE DISPERSION */
 968             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 969             F                = _fjsp_setzero_v2r8();
 970             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 971             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 972             H                = _fjsp_setzero_v2r8();
 973             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 974             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 975             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 976             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 977
 978             /* CUBIC SPLINE TABLE REPULSION */
 979             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 980             F                = _fjsp_setzero_v2r8();
 981             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 982             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 983             H                = _fjsp_setzero_v2r8();
 984             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 985             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 986             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 987             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 988             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 989
 990             fscal            = fvdw;
 991
 992             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 993
 994             /* Update vectorial force */
 995             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 996             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 997             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 998
 999             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1000             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1001             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1002
1003             /**************************
1004              * CALCULATE INTERACTIONS *
1005              **************************/
1006
1007             /* Compute parameters for interactions between i and j atoms */
1008             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1009
1010             /* COULOMB ELECTROSTATICS */
1011             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1012             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1013
1014             fscal            = felec;
1015
1016             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1017
1018             /* Update vectorial force */
1019             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1020             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1021             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1022
1023             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1024             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1025             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             /* Compute parameters for interactions between i and j atoms */
1032             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1033
1034             /* COULOMB ELECTROSTATICS */
1035             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1036             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1037
1038             fscal            = felec;
1039
1040             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1041
1042             /* Update vectorial force */
1043             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1044             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1045             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1046
1047             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1048             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1049             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             /* Compute parameters for interactions between i and j atoms */
1056             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1057
1058             /* COULOMB ELECTROSTATICS */
1059             velec            = _fjsp_mul_v2r8(qq30,rinv30);
1060             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
1061
1062             fscal            = felec;
1063
1064             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1065
1066             /* Update vectorial force */
1067             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1068             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1069             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1070
1071             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1072             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1073             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1074
1075             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1076
1077             /* Inner loop uses 144 flops */
1078         }
1079
1080         /* End of innermost loop */
1081
1082         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1083                                               f+i_coord_offset,fshift+i_shift_offset);
1084
1085         /* Increment number of inner iterations */
1086         inneriter                  += j_index_end - j_index_start;
1087
1088         /* Outer loop uses 24 flops */
1089     }
1090
1091     /* Increment number of outer iterations */
1092     outeriter        += nri;
1093
1094     /* Update outer/inner flops */
1095
1096     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*144);
1097 }