src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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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  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 #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_ElecEw_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_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     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 100     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 101     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 102     real             *vftab;
 103     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 104     real             *ewtab;
 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     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 132     ewtab            = fr->ic->tabq_coul_FDV0;
 133     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 134     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 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     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _fjsp_setzero_v2r8();
 170         fiy0             = _fjsp_setzero_v2r8();
 171         fiz0             = _fjsp_setzero_v2r8();
 172         fix1             = _fjsp_setzero_v2r8();
 173         fiy1             = _fjsp_setzero_v2r8();
 174         fiz1             = _fjsp_setzero_v2r8();
 175         fix2             = _fjsp_setzero_v2r8();
 176         fiy2             = _fjsp_setzero_v2r8();
 177         fiz2             = _fjsp_setzero_v2r8();
 178         fix3             = _fjsp_setzero_v2r8();
 179         fiy3             = _fjsp_setzero_v2r8();
 180         fiz3             = _fjsp_setzero_v2r8();
 181
 182         /* Reset potential sums */
 183         velecsum         = _fjsp_setzero_v2r8();
 184         vvdwsum          = _fjsp_setzero_v2r8();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195
 196             /* load j atom coordinates */
 197             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 202             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 203             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 204             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 205             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 206             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 207             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 208             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 209             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 210             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 211             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 212             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 216             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 217             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 218             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 219
 220             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 221             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 222             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 223             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 224
 225             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 226             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 227             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 228
 229             /* Load parameters for j particles */
 230             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 231             vdwjidx0A        = 2*vdwtype[jnrA+0];
 232             vdwjidx0B        = 2*vdwtype[jnrB+0];
 233
 234             fjx0             = _fjsp_setzero_v2r8();
 235             fjy0             = _fjsp_setzero_v2r8();
 236             fjz0             = _fjsp_setzero_v2r8();
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 243
 244             /* Compute parameters for interactions between i and j atoms */
 245             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 246                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 247
 248             /* Calculate table index by multiplying r with table scale and truncate to integer */
 249             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 250             itab_tmp         = _fjsp_dtox_v2r8(rt);
 251             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 252             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 253             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 254
 255             vfconv.i[0]     *= 8;
 256             vfconv.i[1]     *= 8;
 257
 258             /* CUBIC SPLINE TABLE DISPERSION */
 259             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 260             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 261             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 262             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 263             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 264             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 265             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 266             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 267             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 268             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 269             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 270
 271             /* CUBIC SPLINE TABLE REPULSION */
 272             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 273             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 274             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 275             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 276             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 277             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 278             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 279             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 280             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 281             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 282             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 283             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 284             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 285
 286             /* Update potential sum for this i atom from the interaction with this j atom. */
 287             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 288
 289             fscal            = fvdw;
 290
 291             /* Update vectorial force */
 292             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 293             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 294             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 295
 296             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 297             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 298             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 305
 306             /* Compute parameters for interactions between i and j atoms */
 307             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 308
 309             /* EWALD ELECTROSTATICS */
 310
 311             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 312             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 313             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 314             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 315             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 316
 317             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 318             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 319             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 320             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 321             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 322             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 323             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 324             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 325             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 326             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 330
 331             fscal            = felec;
 332
 333             /* Update vectorial force */
 334             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 335             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 336             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 337
 338             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 339             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 340             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 347
 348             /* Compute parameters for interactions between i and j atoms */
 349             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 350
 351             /* EWALD ELECTROSTATICS */
 352
 353             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 354             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 355             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 356             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 357             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 358
 359             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 360             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 361             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 362             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 363             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 364             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 365             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 366             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 367             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 368             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             /* Update vectorial force */
 376             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 377             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 378             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 379
 380             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 381             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 382             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 389
 390             /* Compute parameters for interactions between i and j atoms */
 391             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 392
 393             /* EWALD ELECTROSTATICS */
 394
 395             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 396             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 397             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 398             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 399             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 400
 401             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 402             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 403             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 404             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 405             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 406             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 407             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 408             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 409             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 410             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             /* Update vectorial force */
 418             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 419             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 420             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 421
 422             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 423             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 424             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 425
 426             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 427
 428             /* Inner loop uses 194 flops */
 429         }
 430
 431         if(jidx<j_index_end)
 432         {
 433
 434             jnrA             = jjnr[jidx];
 435             j_coord_offsetA  = DIM*jnrA;
 436
 437             /* load j atom coordinates */
 438             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 439                                               &jx0,&jy0,&jz0);
 440
 441             /* Calculate displacement vector */
 442             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 443             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 444             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 445             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 446             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 447             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 448             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 449             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 450             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 451             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 452             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 453             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 454
 455             /* Calculate squared distance and things based on it */
 456             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 457             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 458             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 459             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 460
 461             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 462             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 463             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 464             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 465
 466             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 467             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 468             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 469
 470             /* Load parameters for j particles */
 471             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 472             vdwjidx0A        = 2*vdwtype[jnrA+0];
 473
 474             fjx0             = _fjsp_setzero_v2r8();
 475             fjy0             = _fjsp_setzero_v2r8();
 476             fjz0             = _fjsp_setzero_v2r8();
 477
 478             /**************************
 479              * CALCULATE INTERACTIONS *
 480              **************************/
 481
 482             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 486
 487             /* Calculate table index by multiplying r with table scale and truncate to integer */
 488             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 489             itab_tmp         = _fjsp_dtox_v2r8(rt);
 490             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 491             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 492             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 493
 494             vfconv.i[0]     *= 8;
 495             vfconv.i[1]     *= 8;
 496
 497             /* CUBIC SPLINE TABLE DISPERSION */
 498             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 499             F                = _fjsp_setzero_v2r8();
 500             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 501             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 502             H                = _fjsp_setzero_v2r8();
 503             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 504             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 505             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 506             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 507             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 508             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 509
 510             /* CUBIC SPLINE TABLE REPULSION */
 511             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 512             F                = _fjsp_setzero_v2r8();
 513             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 514             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 515             H                = _fjsp_setzero_v2r8();
 516             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 517             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 518             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 519             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 520             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 521             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 522             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 523             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 527             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 528
 529             fscal            = fvdw;
 530
 531             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 532
 533             /* Update vectorial force */
 534             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 535             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 536             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 537
 538             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 539             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 540             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 547
 548             /* Compute parameters for interactions between i and j atoms */
 549             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 550
 551             /* EWALD ELECTROSTATICS */
 552
 553             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 554             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 555             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 556             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 557             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 558
 559             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 560             ewtabD           = _fjsp_setzero_v2r8();
 561             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 562             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 563             ewtabFn          = _fjsp_setzero_v2r8();
 564             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 565             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 566             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 567             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 568             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 569
 570             /* Update potential sum for this i atom from the interaction with this j atom. */
 571             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 572             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 577
 578             /* Update vectorial force */
 579             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 580             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 581             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 582
 583             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 584             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 585             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 592
 593             /* Compute parameters for interactions between i and j atoms */
 594             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 595
 596             /* EWALD ELECTROSTATICS */
 597
 598             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 599             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 600             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 601             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 602             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 603
 604             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 605             ewtabD           = _fjsp_setzero_v2r8();
 606             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 607             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 608             ewtabFn          = _fjsp_setzero_v2r8();
 609             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 610             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 611             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 612             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 613             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 614
 615             /* Update potential sum for this i atom from the interaction with this j atom. */
 616             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 617             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 618
 619             fscal            = felec;
 620
 621             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 622
 623             /* Update vectorial force */
 624             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 625             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 626             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 627
 628             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 629             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 630             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 637
 638             /* Compute parameters for interactions between i and j atoms */
 639             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 640
 641             /* EWALD ELECTROSTATICS */
 642
 643             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 644             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 645             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 646             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 647             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 648
 649             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 650             ewtabD           = _fjsp_setzero_v2r8();
 651             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 652             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 653             ewtabFn          = _fjsp_setzero_v2r8();
 654             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 655             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 656             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 657             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 658             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 659
 660             /* Update potential sum for this i atom from the interaction with this j atom. */
 661             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 662             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 663
 664             fscal            = felec;
 665
 666             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 667
 668             /* Update vectorial force */
 669             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 670             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 671             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 672
 673             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 674             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 675             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 676
 677             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 678
 679             /* Inner loop uses 194 flops */
 680         }
 681
 682         /* End of innermost loop */
 683
 684         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 685                                               f+i_coord_offset,fshift+i_shift_offset);
 686
 687         ggid                        = gid[iidx];
 688         /* Update potential energies */
 689         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 690         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 691
 692         /* Increment number of inner iterations */
 693         inneriter                  += j_index_end - j_index_start;
 694
 695         /* Outer loop uses 26 flops */
 696     }
 697
 698     /* Increment number of outer iterations */
 699     outeriter        += nri;
 700
 701     /* Update outer/inner flops */
 702
 703     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 704 }
 705 /*
 706  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 707  * Electrostatics interaction: Ewald
 708  * VdW interaction:            CubicSplineTable
 709  * Geometry:                   Water4-Particle
 710  * Calculate force/pot:        Force
 711  */
 712 void
 713 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 714                     (t_nblist                    * gmx_restrict       nlist,
 715                      rvec                        * gmx_restrict          xx,
 716                      rvec                        * gmx_restrict          ff,
 717                      t_forcerec                  * gmx_restrict          fr,
 718                      t_mdatoms                   * gmx_restrict     mdatoms,
 719                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 720                      t_nrnb                      * gmx_restrict        nrnb)
 721 {
 722     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 723      * just 0 for non-waters.
 724      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 725      * jnr indices corresponding to data put in the four positions in the SIMD register.
 726      */
 727     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 728     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 729     int              jnrA,jnrB;
 730     int              j_coord_offsetA,j_coord_offsetB;
 731     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 732     real             rcutoff_scalar;
 733     real             *shiftvec,*fshift,*x,*f;
 734     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 735     int              vdwioffset0;
 736     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 737     int              vdwioffset1;
 738     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 739     int              vdwioffset2;
 740     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 741     int              vdwioffset3;
 742     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 743     int              vdwjidx0A,vdwjidx0B;
 744     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 745     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 746     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 747     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 748     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 749     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 750     real             *charge;
 751     int              nvdwtype;
 752     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 753     int              *vdwtype;
 754     real             *vdwparam;
 755     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 756     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 757     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 758     real             *vftab;
 759     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 760     real             *ewtab;
 761     _fjsp_v2r8       itab_tmp;
 762     _fjsp_v2r8       dummy_mask,cutoff_mask;
 763     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 764     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 765     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 766
 767     x                = xx[0];
 768     f                = ff[0];
 769
 770     nri              = nlist->nri;
 771     iinr             = nlist->iinr;
 772     jindex           = nlist->jindex;
 773     jjnr             = nlist->jjnr;
 774     shiftidx         = nlist->shift;
 775     gid              = nlist->gid;
 776     shiftvec         = fr->shift_vec[0];
 777     fshift           = fr->fshift[0];
 778     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 779     charge           = mdatoms->chargeA;
 780     nvdwtype         = fr->ntype;
 781     vdwparam         = fr->nbfp;
 782     vdwtype          = mdatoms->typeA;
 783
 784     vftab            = kernel_data->table_vdw->data;
 785     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 786
 787     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 788     ewtab            = fr->ic->tabq_coul_F;
 789     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 790     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 791
 792     /* Setup water-specific parameters */
 793     inr              = nlist->iinr[0];
 794     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 795     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 796     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 797     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 798
 799     /* Avoid stupid compiler warnings */
 800     jnrA = jnrB = 0;
 801     j_coord_offsetA = 0;
 802     j_coord_offsetB = 0;
 803
 804     outeriter        = 0;
 805     inneriter        = 0;
 806
 807     /* Start outer loop over neighborlists */
 808     for(iidx=0; iidx<nri; iidx++)
 809     {
 810         /* Load shift vector for this list */
 811         i_shift_offset   = DIM*shiftidx[iidx];
 812
 813         /* Load limits for loop over neighbors */
 814         j_index_start    = jindex[iidx];
 815         j_index_end      = jindex[iidx+1];
 816
 817         /* Get outer coordinate index */
 818         inr              = iinr[iidx];
 819         i_coord_offset   = DIM*inr;
 820
 821         /* Load i particle coords and add shift vector */
 822         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 823                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 824
 825         fix0             = _fjsp_setzero_v2r8();
 826         fiy0             = _fjsp_setzero_v2r8();
 827         fiz0             = _fjsp_setzero_v2r8();
 828         fix1             = _fjsp_setzero_v2r8();
 829         fiy1             = _fjsp_setzero_v2r8();
 830         fiz1             = _fjsp_setzero_v2r8();
 831         fix2             = _fjsp_setzero_v2r8();
 832         fiy2             = _fjsp_setzero_v2r8();
 833         fiz2             = _fjsp_setzero_v2r8();
 834         fix3             = _fjsp_setzero_v2r8();
 835         fiy3             = _fjsp_setzero_v2r8();
 836         fiz3             = _fjsp_setzero_v2r8();
 837
 838         /* Start inner kernel loop */
 839         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 840         {
 841
 842             /* Get j neighbor index, and coordinate index */
 843             jnrA             = jjnr[jidx];
 844             jnrB             = jjnr[jidx+1];
 845             j_coord_offsetA  = DIM*jnrA;
 846             j_coord_offsetB  = DIM*jnrB;
 847
 848             /* load j atom coordinates */
 849             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 850                                               &jx0,&jy0,&jz0);
 851
 852             /* Calculate displacement vector */
 853             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 854             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 855             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 856             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 857             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 858             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 859             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 860             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 861             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 862             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 863             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 864             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 865
 866             /* Calculate squared distance and things based on it */
 867             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 868             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 869             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 870             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 871
 872             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 873             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 874             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 875             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 876
 877             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 878             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 879             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 880
 881             /* Load parameters for j particles */
 882             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 883             vdwjidx0A        = 2*vdwtype[jnrA+0];
 884             vdwjidx0B        = 2*vdwtype[jnrB+0];
 885
 886             fjx0             = _fjsp_setzero_v2r8();
 887             fjy0             = _fjsp_setzero_v2r8();
 888             fjz0             = _fjsp_setzero_v2r8();
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 895
 896             /* Compute parameters for interactions between i and j atoms */
 897             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 898                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 899
 900             /* Calculate table index by multiplying r with table scale and truncate to integer */
 901             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 902             itab_tmp         = _fjsp_dtox_v2r8(rt);
 903             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 904             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 905             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 906
 907             vfconv.i[0]     *= 8;
 908             vfconv.i[1]     *= 8;
 909
 910             /* CUBIC SPLINE TABLE DISPERSION */
 911             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 912             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 913             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 914             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 915             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 916             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 917             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 918             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 919             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 920
 921             /* CUBIC SPLINE TABLE REPULSION */
 922             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 923             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 924             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 925             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 926             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 927             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 928             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 929             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 930             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 931             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 932
 933             fscal            = fvdw;
 934
 935             /* Update vectorial force */
 936             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 937             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 938             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 939
 940             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 941             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 942             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 952
 953             /* EWALD ELECTROSTATICS */
 954
 955             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 956             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 957             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 958             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 959             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 960
 961             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 962                                          &ewtabF,&ewtabFn);
 963             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 964             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 965
 966             fscal            = felec;
 967
 968             /* Update vectorial force */
 969             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 970             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 971             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 972
 973             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 974             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 975             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 982
 983             /* Compute parameters for interactions between i and j atoms */
 984             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 985
 986             /* EWALD ELECTROSTATICS */
 987
 988             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 989             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 990             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 991             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 992             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 993
 994             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 995                                          &ewtabF,&ewtabFn);
 996             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 997             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 998
 999             fscal            = felec;
1000
1001             /* Update vectorial force */
1002             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1003             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1004             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1005
1006             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1007             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1008             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1015
1016             /* Compute parameters for interactions between i and j atoms */
1017             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1018
1019             /* EWALD ELECTROSTATICS */
1020
1021             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1023             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1024             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1025             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1026
1027             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1028                                          &ewtabF,&ewtabFn);
1029             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1030             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1031
1032             fscal            = felec;
1033
1034             /* Update vectorial force */
1035             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1036             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1037             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1038
1039             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1040             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1041             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1042
1043             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1044
1045             /* Inner loop uses 171 flops */
1046         }
1047
1048         if(jidx<j_index_end)
1049         {
1050
1051             jnrA             = jjnr[jidx];
1052             j_coord_offsetA  = DIM*jnrA;
1053
1054             /* load j atom coordinates */
1055             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1056                                               &jx0,&jy0,&jz0);
1057
1058             /* Calculate displacement vector */
1059             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1060             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1061             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1062             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1063             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1064             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1065             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1066             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1067             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1068             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1069             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1070             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1071
1072             /* Calculate squared distance and things based on it */
1073             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1074             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1075             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1076             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1077
1078             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1079             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1080             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1081             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1082
1083             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1084             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1085             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1086
1087             /* Load parameters for j particles */
1088             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1089             vdwjidx0A        = 2*vdwtype[jnrA+0];
1090
1091             fjx0             = _fjsp_setzero_v2r8();
1092             fjy0             = _fjsp_setzero_v2r8();
1093             fjz0             = _fjsp_setzero_v2r8();
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1100
1101             /* Compute parameters for interactions between i and j atoms */
1102             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1103
1104             /* Calculate table index by multiplying r with table scale and truncate to integer */
1105             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1106             itab_tmp         = _fjsp_dtox_v2r8(rt);
1107             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1108             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1109             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1110
1111             vfconv.i[0]     *= 8;
1112             vfconv.i[1]     *= 8;
1113
1114             /* CUBIC SPLINE TABLE DISPERSION */
1115             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1116             F                = _fjsp_setzero_v2r8();
1117             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1118             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1119             H                = _fjsp_setzero_v2r8();
1120             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1121             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1122             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1123             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1124
1125             /* CUBIC SPLINE TABLE REPULSION */
1126             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1127             F                = _fjsp_setzero_v2r8();
1128             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1129             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1130             H                = _fjsp_setzero_v2r8();
1131             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1132             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1133             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1134             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1135             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1136
1137             fscal            = fvdw;
1138
1139             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1140
1141             /* Update vectorial force */
1142             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1143             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1144             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1145
1146             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1147             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1148             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1149
1150             /**************************
1151              * CALCULATE INTERACTIONS *
1152              **************************/
1153
1154             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1155
1156             /* Compute parameters for interactions between i and j atoms */
1157             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1158
1159             /* EWALD ELECTROSTATICS */
1160
1161             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1163             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1164             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1165             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1166
1167             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1168             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1169             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1170
1171             fscal            = felec;
1172
1173             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1174
1175             /* Update vectorial force */
1176             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1177             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1178             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1179
1180             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1181             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1182             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1183
1184             /**************************
1185              * CALCULATE INTERACTIONS *
1186              **************************/
1187
1188             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1189
1190             /* Compute parameters for interactions between i and j atoms */
1191             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1197             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1198             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1199             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1200
1201             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1202             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1203             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1204
1205             fscal            = felec;
1206
1207             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1208
1209             /* Update vectorial force */
1210             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1211             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1212             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1213
1214             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1215             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1216             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1217
1218             /**************************
1219              * CALCULATE INTERACTIONS *
1220              **************************/
1221
1222             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1223
1224             /* Compute parameters for interactions between i and j atoms */
1225             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1226
1227             /* EWALD ELECTROSTATICS */
1228
1229             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1231             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1232             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1233             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1234
1235             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1236             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1237             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1238
1239             fscal            = felec;
1240
1241             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1242
1243             /* Update vectorial force */
1244             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1245             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1246             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1247
1248             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1249             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1250             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1251
1252             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1253
1254             /* Inner loop uses 171 flops */
1255         }
1256
1257         /* End of innermost loop */
1258
1259         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1260                                               f+i_coord_offset,fshift+i_shift_offset);
1261
1262         /* Increment number of inner iterations */
1263         inneriter                  += j_index_end - j_index_start;
1264
1265         /* Outer loop uses 24 flops */
1266     }
1267
1268     /* Increment number of outer iterations */
1269     outeriter        += nri;
1270
1271     /* Update outer/inner flops */
1272
1273     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*171);
1274 }