src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct 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     int              nvdwtype;
  93     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  97     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  98     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  99     real             *ewtab;
 100     _fjsp_v2r8       itab_tmp;
 101     _fjsp_v2r8       dummy_mask,cutoff_mask;
 102     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 103     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 104     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 124     ewtab            = fr->ic->tabq_coul_FDV0;
 125     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 126     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 131     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 132     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 159                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 160
 161         fix0             = _fjsp_setzero_v2r8();
 162         fiy0             = _fjsp_setzero_v2r8();
 163         fiz0             = _fjsp_setzero_v2r8();
 164         fix1             = _fjsp_setzero_v2r8();
 165         fiy1             = _fjsp_setzero_v2r8();
 166         fiz1             = _fjsp_setzero_v2r8();
 167         fix2             = _fjsp_setzero_v2r8();
 168         fiy2             = _fjsp_setzero_v2r8();
 169         fiz2             = _fjsp_setzero_v2r8();
 170
 171         /* Reset potential sums */
 172         velecsum         = _fjsp_setzero_v2r8();
 173         vvdwsum          = _fjsp_setzero_v2r8();
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 177         {
 178
 179             /* Get j neighbor index, and coordinate index */
 180             jnrA             = jjnr[jidx];
 181             jnrB             = jjnr[jidx+1];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184
 185             /* load j atom coordinates */
 186             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 191             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 192             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 193             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 194             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 195             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 196             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 197             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 198             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 202             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 203             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 204
 205             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 206             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 207             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 208
 209             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 210             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 211             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 212
 213             /* Load parameters for j particles */
 214             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217
 218             fjx0             = _fjsp_setzero_v2r8();
 219             fjy0             = _fjsp_setzero_v2r8();
 220             fjz0             = _fjsp_setzero_v2r8();
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 227
 228             /* Compute parameters for interactions between i and j atoms */
 229             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 230             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 231                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 232
 233             /* EWALD ELECTROSTATICS */
 234
 235             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 236             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 237             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 238             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 239             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 240
 241             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 242             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 243             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 244             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 245             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 246             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 247             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 248             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 249             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 250             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 251
 252             /* LENNARD-JONES DISPERSION/REPULSION */
 253
 254             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 255             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 256             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 257             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 258             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 262             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 263
 264             fscal            = _fjsp_add_v2r8(felec,fvdw);
 265
 266             /* Update vectorial force */
 267             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 268             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 269             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 270
 271             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 272             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 273             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 280
 281             /* Compute parameters for interactions between i and j atoms */
 282             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 283
 284             /* EWALD ELECTROSTATICS */
 285
 286             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 287             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 288             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 289             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 290             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 291
 292             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 293             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 294             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 295             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 296             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 297             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 298             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 299             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 300             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 301             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 302
 303             /* Update potential sum for this i atom from the interaction with this j atom. */
 304             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 305
 306             fscal            = felec;
 307
 308             /* Update vectorial force */
 309             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 310             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 311             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 312
 313             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 314             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 315             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 322
 323             /* Compute parameters for interactions between i and j atoms */
 324             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 325
 326             /* EWALD ELECTROSTATICS */
 327
 328             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 329             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 330             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 331             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 332             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 333
 334             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 335             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 336             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 337             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 338             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 339             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 340             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 341             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 342             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 343             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 344
 345             /* Update potential sum for this i atom from the interaction with this j atom. */
 346             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 347
 348             fscal            = felec;
 349
 350             /* Update vectorial force */
 351             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 352             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 353             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 354
 355             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 356             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 357             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 358
 359             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 360
 361             /* Inner loop uses 147 flops */
 362         }
 363
 364         if(jidx<j_index_end)
 365         {
 366
 367             jnrA             = jjnr[jidx];
 368             j_coord_offsetA  = DIM*jnrA;
 369
 370             /* load j atom coordinates */
 371             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 372                                               &jx0,&jy0,&jz0);
 373
 374             /* Calculate displacement vector */
 375             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 376             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 377             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 378             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 379             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 380             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 381             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 382             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 383             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 384
 385             /* Calculate squared distance and things based on it */
 386             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 387             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 388             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 389
 390             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 391             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 392             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 393
 394             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 395             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 396             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 397
 398             /* Load parameters for j particles */
 399             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 400             vdwjidx0A        = 2*vdwtype[jnrA+0];
 401
 402             fjx0             = _fjsp_setzero_v2r8();
 403             fjy0             = _fjsp_setzero_v2r8();
 404             fjz0             = _fjsp_setzero_v2r8();
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 411
 412             /* Compute parameters for interactions between i and j atoms */
 413             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 414             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 415                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 416
 417             /* EWALD ELECTROSTATICS */
 418
 419             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 420             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 421             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 422             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 423             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 424
 425             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 426             ewtabD           = _fjsp_setzero_v2r8();
 427             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 428             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 429             ewtabFn          = _fjsp_setzero_v2r8();
 430             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 431             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 432             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 433             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 434             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 435
 436             /* LENNARD-JONES DISPERSION/REPULSION */
 437
 438             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 439             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 440             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 441             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 442             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 446             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 447             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 448             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 449
 450             fscal            = _fjsp_add_v2r8(felec,fvdw);
 451
 452             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 453
 454             /* Update vectorial force */
 455             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 456             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 457             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 458
 459             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 460             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 461             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 468
 469             /* Compute parameters for interactions between i and j atoms */
 470             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 471
 472             /* EWALD ELECTROSTATICS */
 473
 474             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 475             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 476             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 477             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 478             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 479
 480             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 481             ewtabD           = _fjsp_setzero_v2r8();
 482             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 483             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 484             ewtabFn          = _fjsp_setzero_v2r8();
 485             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 486             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 487             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 488             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 489             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 493             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 494
 495             fscal            = felec;
 496
 497             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 498
 499             /* Update vectorial force */
 500             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 501             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 502             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 503
 504             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 505             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 506             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 513
 514             /* Compute parameters for interactions between i and j atoms */
 515             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 516
 517             /* EWALD ELECTROSTATICS */
 518
 519             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 520             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 521             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 522             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 523             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 524
 525             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 526             ewtabD           = _fjsp_setzero_v2r8();
 527             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 528             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 529             ewtabFn          = _fjsp_setzero_v2r8();
 530             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 531             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 532             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 533             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 534             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 535
 536             /* Update potential sum for this i atom from the interaction with this j atom. */
 537             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 538             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 539
 540             fscal            = felec;
 541
 542             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 543
 544             /* Update vectorial force */
 545             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 546             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 547             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 548
 549             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 550             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 551             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 552
 553             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 554
 555             /* Inner loop uses 147 flops */
 556         }
 557
 558         /* End of innermost loop */
 559
 560         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 561                                               f+i_coord_offset,fshift+i_shift_offset);
 562
 563         ggid                        = gid[iidx];
 564         /* Update potential energies */
 565         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 566         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 567
 568         /* Increment number of inner iterations */
 569         inneriter                  += j_index_end - j_index_start;
 570
 571         /* Outer loop uses 20 flops */
 572     }
 573
 574     /* Increment number of outer iterations */
 575     outeriter        += nri;
 576
 577     /* Update outer/inner flops */
 578
 579     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
 580 }
 581 /*
 582  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 583  * Electrostatics interaction: Ewald
 584  * VdW interaction:            LennardJones
 585  * Geometry:                   Water3-Particle
 586  * Calculate force/pot:        Force
 587  */
 588 void
 589 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 590                     (t_nblist                    * gmx_restrict       nlist,
 591                      rvec                        * gmx_restrict          xx,
 592                      rvec                        * gmx_restrict          ff,
 593                      struct t_forcerec           * gmx_restrict          fr,
 594                      t_mdatoms                   * gmx_restrict     mdatoms,
 595                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 596                      t_nrnb                      * gmx_restrict        nrnb)
 597 {
 598     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 599      * just 0 for non-waters.
 600      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 601      * jnr indices corresponding to data put in the four positions in the SIMD register.
 602      */
 603     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 604     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 605     int              jnrA,jnrB;
 606     int              j_coord_offsetA,j_coord_offsetB;
 607     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 608     real             rcutoff_scalar;
 609     real             *shiftvec,*fshift,*x,*f;
 610     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 611     int              vdwioffset0;
 612     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 613     int              vdwioffset1;
 614     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 615     int              vdwioffset2;
 616     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 617     int              vdwjidx0A,vdwjidx0B;
 618     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 619     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 620     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 621     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 622     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 623     real             *charge;
 624     int              nvdwtype;
 625     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 626     int              *vdwtype;
 627     real             *vdwparam;
 628     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 629     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 630     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 631     real             *ewtab;
 632     _fjsp_v2r8       itab_tmp;
 633     _fjsp_v2r8       dummy_mask,cutoff_mask;
 634     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 635     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 636     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 637
 638     x                = xx[0];
 639     f                = ff[0];
 640
 641     nri              = nlist->nri;
 642     iinr             = nlist->iinr;
 643     jindex           = nlist->jindex;
 644     jjnr             = nlist->jjnr;
 645     shiftidx         = nlist->shift;
 646     gid              = nlist->gid;
 647     shiftvec         = fr->shift_vec[0];
 648     fshift           = fr->fshift[0];
 649     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 650     charge           = mdatoms->chargeA;
 651     nvdwtype         = fr->ntype;
 652     vdwparam         = fr->nbfp;
 653     vdwtype          = mdatoms->typeA;
 654
 655     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 656     ewtab            = fr->ic->tabq_coul_F;
 657     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 658     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 659
 660     /* Setup water-specific parameters */
 661     inr              = nlist->iinr[0];
 662     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 663     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 664     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 665     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 666
 667     /* Avoid stupid compiler warnings */
 668     jnrA = jnrB = 0;
 669     j_coord_offsetA = 0;
 670     j_coord_offsetB = 0;
 671
 672     outeriter        = 0;
 673     inneriter        = 0;
 674
 675     /* Start outer loop over neighborlists */
 676     for(iidx=0; iidx<nri; iidx++)
 677     {
 678         /* Load shift vector for this list */
 679         i_shift_offset   = DIM*shiftidx[iidx];
 680
 681         /* Load limits for loop over neighbors */
 682         j_index_start    = jindex[iidx];
 683         j_index_end      = jindex[iidx+1];
 684
 685         /* Get outer coordinate index */
 686         inr              = iinr[iidx];
 687         i_coord_offset   = DIM*inr;
 688
 689         /* Load i particle coords and add shift vector */
 690         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 691                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 692
 693         fix0             = _fjsp_setzero_v2r8();
 694         fiy0             = _fjsp_setzero_v2r8();
 695         fiz0             = _fjsp_setzero_v2r8();
 696         fix1             = _fjsp_setzero_v2r8();
 697         fiy1             = _fjsp_setzero_v2r8();
 698         fiz1             = _fjsp_setzero_v2r8();
 699         fix2             = _fjsp_setzero_v2r8();
 700         fiy2             = _fjsp_setzero_v2r8();
 701         fiz2             = _fjsp_setzero_v2r8();
 702
 703         /* Start inner kernel loop */
 704         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 705         {
 706
 707             /* Get j neighbor index, and coordinate index */
 708             jnrA             = jjnr[jidx];
 709             jnrB             = jjnr[jidx+1];
 710             j_coord_offsetA  = DIM*jnrA;
 711             j_coord_offsetB  = DIM*jnrB;
 712
 713             /* load j atom coordinates */
 714             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 715                                               &jx0,&jy0,&jz0);
 716
 717             /* Calculate displacement vector */
 718             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 719             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 720             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 721             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 722             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 723             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 724             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 725             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 726             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 727
 728             /* Calculate squared distance and things based on it */
 729             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 730             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 731             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 732
 733             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 734             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 735             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 736
 737             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 738             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 739             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 740
 741             /* Load parameters for j particles */
 742             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 743             vdwjidx0A        = 2*vdwtype[jnrA+0];
 744             vdwjidx0B        = 2*vdwtype[jnrB+0];
 745
 746             fjx0             = _fjsp_setzero_v2r8();
 747             fjy0             = _fjsp_setzero_v2r8();
 748             fjz0             = _fjsp_setzero_v2r8();
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 755
 756             /* Compute parameters for interactions between i and j atoms */
 757             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 758             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 759                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 760
 761             /* EWALD ELECTROSTATICS */
 762
 763             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 764             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 765             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 766             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 767             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 768
 769             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 770                                          &ewtabF,&ewtabFn);
 771             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 772             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 773
 774             /* LENNARD-JONES DISPERSION/REPULSION */
 775
 776             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 777             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 778
 779             fscal            = _fjsp_add_v2r8(felec,fvdw);
 780
 781             /* Update vectorial force */
 782             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 783             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 784             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 785
 786             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 787             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 788             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 795
 796             /* Compute parameters for interactions between i and j atoms */
 797             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 798
 799             /* EWALD ELECTROSTATICS */
 800
 801             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 802             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 803             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 804             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 805             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 806
 807             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 808                                          &ewtabF,&ewtabFn);
 809             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 810             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 811
 812             fscal            = felec;
 813
 814             /* Update vectorial force */
 815             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 816             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 817             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 818
 819             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 820             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 821             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 828
 829             /* Compute parameters for interactions between i and j atoms */
 830             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 831
 832             /* EWALD ELECTROSTATICS */
 833
 834             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 835             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 836             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 837             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 838             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 839
 840             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 841                                          &ewtabF,&ewtabFn);
 842             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 843             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 844
 845             fscal            = felec;
 846
 847             /* Update vectorial force */
 848             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 849             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 850             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 851
 852             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 853             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 854             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 855
 856             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 857
 858             /* Inner loop uses 127 flops */
 859         }
 860
 861         if(jidx<j_index_end)
 862         {
 863
 864             jnrA             = jjnr[jidx];
 865             j_coord_offsetA  = DIM*jnrA;
 866
 867             /* load j atom coordinates */
 868             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 869                                               &jx0,&jy0,&jz0);
 870
 871             /* Calculate displacement vector */
 872             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 873             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 874             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 875             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 876             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 877             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 878             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 879             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 880             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 881
 882             /* Calculate squared distance and things based on it */
 883             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 884             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 885             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 886
 887             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 888             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 889             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 890
 891             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 892             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 893             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 894
 895             /* Load parameters for j particles */
 896             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 897             vdwjidx0A        = 2*vdwtype[jnrA+0];
 898
 899             fjx0             = _fjsp_setzero_v2r8();
 900             fjy0             = _fjsp_setzero_v2r8();
 901             fjz0             = _fjsp_setzero_v2r8();
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 908
 909             /* Compute parameters for interactions between i and j atoms */
 910             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 911             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 912                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 913
 914             /* EWALD ELECTROSTATICS */
 915
 916             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 917             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 918             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 919             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 920             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 921
 922             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 923             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 924             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 925
 926             /* LENNARD-JONES DISPERSION/REPULSION */
 927
 928             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 929             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 930
 931             fscal            = _fjsp_add_v2r8(felec,fvdw);
 932
 933             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 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_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 962             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 963             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 964
 965             fscal            = felec;
 966
 967             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 968
 969             /* Update vectorial force */
 970             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 971             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 972             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 973
 974             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 975             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 976             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 983
 984             /* Compute parameters for interactions between i and j atoms */
 985             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 986
 987             /* EWALD ELECTROSTATICS */
 988
 989             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 990             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 991             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 992             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 993             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 994
 995             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&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             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1002
1003             /* Update vectorial force */
1004             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1005             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1006             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1007
1008             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1009             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1010             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1011
1012             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1013
1014             /* Inner loop uses 127 flops */
1015         }
1016
1017         /* End of innermost loop */
1018
1019         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1020                                               f+i_coord_offset,fshift+i_shift_offset);
1021
1022         /* Increment number of inner iterations */
1023         inneriter                  += j_index_end - j_index_start;
1024
1025         /* Outer loop uses 18 flops */
1026     }
1027
1028     /* Increment number of outer iterations */
1029     outeriter        += nri;
1030
1031     /* Update outer/inner flops */
1032
1033     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);
1034 }