src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwNone_GeomW3P1_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
  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwNone_GeomW3P1_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              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  93     real             *ewtab;
  94     _fjsp_v2r8       itab_tmp;
  95     _fjsp_v2r8       dummy_mask,cutoff_mask;
  96     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  97     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  98     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  99
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113
 114     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 115     ewtab            = fr->ic->tabq_coul_FDV0;
 116     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 117     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 122     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 123     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 149                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 150
 151         fix0             = _fjsp_setzero_v2r8();
 152         fiy0             = _fjsp_setzero_v2r8();
 153         fiz0             = _fjsp_setzero_v2r8();
 154         fix1             = _fjsp_setzero_v2r8();
 155         fiy1             = _fjsp_setzero_v2r8();
 156         fiz1             = _fjsp_setzero_v2r8();
 157         fix2             = _fjsp_setzero_v2r8();
 158         fiy2             = _fjsp_setzero_v2r8();
 159         fiz2             = _fjsp_setzero_v2r8();
 160
 161         /* Reset potential sums */
 162         velecsum         = _fjsp_setzero_v2r8();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173
 174             /* load j atom coordinates */
 175             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 176                                               &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 180             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 181             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 182             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 183             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 184             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 185             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 186             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 187             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 191             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 192             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 193
 194             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 195             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 196             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 197
 198             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 199             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 200             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 204
 205             fjx0             = _fjsp_setzero_v2r8();
 206             fjy0             = _fjsp_setzero_v2r8();
 207             fjz0             = _fjsp_setzero_v2r8();
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 217
 218             /* EWALD ELECTROSTATICS */
 219
 220             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 221             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 222             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 223             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 224             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 225
 226             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 227             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 228             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 229             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 230             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 231             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 232             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 233             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 234             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 235             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 236
 237             /* Update potential sum for this i atom from the interaction with this j atom. */
 238             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 239
 240             fscal            = felec;
 241
 242             /* Update vectorial force */
 243             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 244             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 245             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 246
 247             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 248             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 249             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 256
 257             /* Compute parameters for interactions between i and j atoms */
 258             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 259
 260             /* EWALD ELECTROSTATICS */
 261
 262             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 263             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 264             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 265             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 266             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 267
 268             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 269             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 270             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 271             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 272             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 273             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 274             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 275             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 276             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 277             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 281
 282             fscal            = felec;
 283
 284             /* Update vectorial force */
 285             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 286             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 287             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 288
 289             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 290             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 291             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 298
 299             /* Compute parameters for interactions between i and j atoms */
 300             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 301
 302             /* EWALD ELECTROSTATICS */
 303
 304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 305             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 306             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 307             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 308             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 309
 310             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 311             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 312             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 313             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 314             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 315             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 316             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 317             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 318             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 319             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 320
 321             /* Update potential sum for this i atom from the interaction with this j atom. */
 322             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             /* Update vectorial force */
 327             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 328             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 329             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 330
 331             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 332             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 333             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 334
 335             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 336
 337             /* Inner loop uses 135 flops */
 338         }
 339
 340         if(jidx<j_index_end)
 341         {
 342
 343             jnrA             = jjnr[jidx];
 344             j_coord_offsetA  = DIM*jnrA;
 345
 346             /* load j atom coordinates */
 347             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 348                                               &jx0,&jy0,&jz0);
 349
 350             /* Calculate displacement vector */
 351             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 352             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 353             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 354             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 355             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 356             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 357             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 358             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 359             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 360
 361             /* Calculate squared distance and things based on it */
 362             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 363             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 364             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 365
 366             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 367             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 368             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 369
 370             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 371             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 372             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 373
 374             /* Load parameters for j particles */
 375             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 376
 377             fjx0             = _fjsp_setzero_v2r8();
 378             fjy0             = _fjsp_setzero_v2r8();
 379             fjz0             = _fjsp_setzero_v2r8();
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 386
 387             /* Compute parameters for interactions between i and j atoms */
 388             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 389
 390             /* EWALD ELECTROSTATICS */
 391
 392             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 393             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 394             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 395             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 396             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 397
 398             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 399             ewtabD           = _fjsp_setzero_v2r8();
 400             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 401             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 402             ewtabFn          = _fjsp_setzero_v2r8();
 403             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 404             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 405             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 406             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 407             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 411             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 416
 417             /* Update vectorial force */
 418             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 419             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 420             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 421
 422             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 423             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 424             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 431
 432             /* Compute parameters for interactions between i and j atoms */
 433             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 434
 435             /* EWALD ELECTROSTATICS */
 436
 437             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 438             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 439             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 440             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 441             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 442
 443             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 444             ewtabD           = _fjsp_setzero_v2r8();
 445             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 446             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 447             ewtabFn          = _fjsp_setzero_v2r8();
 448             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 449             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 450             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 451             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 452             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 456             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 461
 462             /* Update vectorial force */
 463             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 464             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 465             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 466
 467             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 468             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 469             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 476
 477             /* Compute parameters for interactions between i and j atoms */
 478             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 479
 480             /* EWALD ELECTROSTATICS */
 481
 482             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 483             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 484             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 485             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 486             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 487
 488             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 489             ewtabD           = _fjsp_setzero_v2r8();
 490             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 491             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 492             ewtabFn          = _fjsp_setzero_v2r8();
 493             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 494             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 495             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 496             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 497             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 501             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 506
 507             /* Update vectorial force */
 508             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 509             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 510             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 511
 512             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 513             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 514             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 515
 516             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 517
 518             /* Inner loop uses 135 flops */
 519         }
 520
 521         /* End of innermost loop */
 522
 523         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 524                                               f+i_coord_offset,fshift+i_shift_offset);
 525
 526         ggid                        = gid[iidx];
 527         /* Update potential energies */
 528         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 529
 530         /* Increment number of inner iterations */
 531         inneriter                  += j_index_end - j_index_start;
 532
 533         /* Outer loop uses 19 flops */
 534     }
 535
 536     /* Increment number of outer iterations */
 537     outeriter        += nri;
 538
 539     /* Update outer/inner flops */
 540
 541     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*135);
 542 }
 543 /*
 544  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 545  * Electrostatics interaction: Ewald
 546  * VdW interaction:            None
 547  * Geometry:                   Water3-Particle
 548  * Calculate force/pot:        Force
 549  */
 550 void
 551 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 552                     (t_nblist                    * gmx_restrict       nlist,
 553                      rvec                        * gmx_restrict          xx,
 554                      rvec                        * gmx_restrict          ff,
 555                      t_forcerec                  * gmx_restrict          fr,
 556                      t_mdatoms                   * gmx_restrict     mdatoms,
 557                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 558                      t_nrnb                      * gmx_restrict        nrnb)
 559 {
 560     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 561      * just 0 for non-waters.
 562      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 563      * jnr indices corresponding to data put in the four positions in the SIMD register.
 564      */
 565     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 566     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 567     int              jnrA,jnrB;
 568     int              j_coord_offsetA,j_coord_offsetB;
 569     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 570     real             rcutoff_scalar;
 571     real             *shiftvec,*fshift,*x,*f;
 572     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 573     int              vdwioffset0;
 574     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 575     int              vdwioffset1;
 576     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 577     int              vdwioffset2;
 578     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 579     int              vdwjidx0A,vdwjidx0B;
 580     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 581     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 582     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 583     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 584     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 585     real             *charge;
 586     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 587     real             *ewtab;
 588     _fjsp_v2r8       itab_tmp;
 589     _fjsp_v2r8       dummy_mask,cutoff_mask;
 590     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 591     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 592     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 593
 594     x                = xx[0];
 595     f                = ff[0];
 596
 597     nri              = nlist->nri;
 598     iinr             = nlist->iinr;
 599     jindex           = nlist->jindex;
 600     jjnr             = nlist->jjnr;
 601     shiftidx         = nlist->shift;
 602     gid              = nlist->gid;
 603     shiftvec         = fr->shift_vec[0];
 604     fshift           = fr->fshift[0];
 605     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 606     charge           = mdatoms->chargeA;
 607
 608     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 609     ewtab            = fr->ic->tabq_coul_F;
 610     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 611     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 612
 613     /* Setup water-specific parameters */
 614     inr              = nlist->iinr[0];
 615     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 616     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 617     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 618
 619     /* Avoid stupid compiler warnings */
 620     jnrA = jnrB = 0;
 621     j_coord_offsetA = 0;
 622     j_coord_offsetB = 0;
 623
 624     outeriter        = 0;
 625     inneriter        = 0;
 626
 627     /* Start outer loop over neighborlists */
 628     for(iidx=0; iidx<nri; iidx++)
 629     {
 630         /* Load shift vector for this list */
 631         i_shift_offset   = DIM*shiftidx[iidx];
 632
 633         /* Load limits for loop over neighbors */
 634         j_index_start    = jindex[iidx];
 635         j_index_end      = jindex[iidx+1];
 636
 637         /* Get outer coordinate index */
 638         inr              = iinr[iidx];
 639         i_coord_offset   = DIM*inr;
 640
 641         /* Load i particle coords and add shift vector */
 642         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 643                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 644
 645         fix0             = _fjsp_setzero_v2r8();
 646         fiy0             = _fjsp_setzero_v2r8();
 647         fiz0             = _fjsp_setzero_v2r8();
 648         fix1             = _fjsp_setzero_v2r8();
 649         fiy1             = _fjsp_setzero_v2r8();
 650         fiz1             = _fjsp_setzero_v2r8();
 651         fix2             = _fjsp_setzero_v2r8();
 652         fiy2             = _fjsp_setzero_v2r8();
 653         fiz2             = _fjsp_setzero_v2r8();
 654
 655         /* Start inner kernel loop */
 656         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 657         {
 658
 659             /* Get j neighbor index, and coordinate index */
 660             jnrA             = jjnr[jidx];
 661             jnrB             = jjnr[jidx+1];
 662             j_coord_offsetA  = DIM*jnrA;
 663             j_coord_offsetB  = DIM*jnrB;
 664
 665             /* load j atom coordinates */
 666             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 667                                               &jx0,&jy0,&jz0);
 668
 669             /* Calculate displacement vector */
 670             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 671             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 672             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 673             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 674             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 675             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 676             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 677             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 678             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 679
 680             /* Calculate squared distance and things based on it */
 681             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 682             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 683             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 684
 685             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 686             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 687             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 688
 689             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 690             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 691             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 692
 693             /* Load parameters for j particles */
 694             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 695
 696             fjx0             = _fjsp_setzero_v2r8();
 697             fjy0             = _fjsp_setzero_v2r8();
 698             fjz0             = _fjsp_setzero_v2r8();
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 705
 706             /* Compute parameters for interactions between i and j atoms */
 707             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 708
 709             /* EWALD ELECTROSTATICS */
 710
 711             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 712             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 713             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 714             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 715             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 716
 717             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 718                                          &ewtabF,&ewtabFn);
 719             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 720             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 721
 722             fscal            = felec;
 723
 724             /* Update vectorial force */
 725             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 726             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 727             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 728
 729             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 730             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 731             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 732
 733             /**************************
 734              * CALCULATE INTERACTIONS *
 735              **************************/
 736
 737             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 738
 739             /* Compute parameters for interactions between i and j atoms */
 740             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 741
 742             /* EWALD ELECTROSTATICS */
 743
 744             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 745             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 746             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 747             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 748             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 749
 750             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 751                                          &ewtabF,&ewtabFn);
 752             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 753             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 754
 755             fscal            = felec;
 756
 757             /* Update vectorial force */
 758             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 759             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 760             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 761
 762             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 763             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 764             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 771
 772             /* Compute parameters for interactions between i and j atoms */
 773             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 774
 775             /* EWALD ELECTROSTATICS */
 776
 777             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 778             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 779             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 780             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 781             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 782
 783             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 784                                          &ewtabF,&ewtabFn);
 785             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 786             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 787
 788             fscal            = felec;
 789
 790             /* Update vectorial force */
 791             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 792             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 793             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 794
 795             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 796             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 797             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 798
 799             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 800
 801             /* Inner loop uses 120 flops */
 802         }
 803
 804         if(jidx<j_index_end)
 805         {
 806
 807             jnrA             = jjnr[jidx];
 808             j_coord_offsetA  = DIM*jnrA;
 809
 810             /* load j atom coordinates */
 811             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 812                                               &jx0,&jy0,&jz0);
 813
 814             /* Calculate displacement vector */
 815             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 816             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 817             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 818             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 819             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 820             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 821             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 822             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 823             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 824
 825             /* Calculate squared distance and things based on it */
 826             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 827             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 828             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 829
 830             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 831             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 832             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 833
 834             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 835             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 836             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 837
 838             /* Load parameters for j particles */
 839             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 840
 841             fjx0             = _fjsp_setzero_v2r8();
 842             fjy0             = _fjsp_setzero_v2r8();
 843             fjz0             = _fjsp_setzero_v2r8();
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 850
 851             /* Compute parameters for interactions between i and j atoms */
 852             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 853
 854             /* EWALD ELECTROSTATICS */
 855
 856             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 857             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 858             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 859             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 860             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 861
 862             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 863             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 864             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 865
 866             fscal            = felec;
 867
 868             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 869
 870             /* Update vectorial force */
 871             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 872             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 873             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 874
 875             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 876             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 877             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 884
 885             /* Compute parameters for interactions between i and j atoms */
 886             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 887
 888             /* EWALD ELECTROSTATICS */
 889
 890             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 891             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 892             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 893             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 894             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 895
 896             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 897             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 898             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 899
 900             fscal            = felec;
 901
 902             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 903
 904             /* Update vectorial force */
 905             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 906             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 907             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 908
 909             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 910             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 911             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 921
 922             /* EWALD ELECTROSTATICS */
 923
 924             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 925             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 926             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 927             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 928             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 929
 930             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 931             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 932             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 933
 934             fscal            = felec;
 935
 936             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 937
 938             /* Update vectorial force */
 939             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 940             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 941             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 942
 943             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 944             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 945             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 946
 947             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 948
 949             /* Inner loop uses 120 flops */
 950         }
 951
 952         /* End of innermost loop */
 953
 954         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 955                                               f+i_coord_offset,fshift+i_shift_offset);
 956
 957         /* Increment number of inner iterations */
 958         inneriter                  += j_index_end - j_index_start;
 959
 960         /* Outer loop uses 18 flops */
 961     }
 962
 963     /* Increment number of outer iterations */
 964     outeriter        += nri;
 965
 966     /* Update outer/inner flops */
 967
 968     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);
 969 }