src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LJEwald
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  95     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 102     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 103     _fjsp_v2r8           c6grid_00;
 104     _fjsp_v2r8           c6grid_10;
 105     _fjsp_v2r8           c6grid_20;
 106     _fjsp_v2r8           c6grid_30;
 107     real                 *vdwgridparam;
 108     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 109     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 110     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 111     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 112     real             *ewtab;
 113     _fjsp_v2r8       itab_tmp;
 114     _fjsp_v2r8       dummy_mask,cutoff_mask;
 115     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 116     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 117     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 118
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135     vdwgridparam     = fr->ljpme_c6grid;
 136     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 137     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 138     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 139
 140     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 141     ewtab            = fr->ic->tabq_coul_FDV0;
 142     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 143     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 148     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 149     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     /* Start outer loop over neighborlists */
 161     for(iidx=0; iidx<nri; iidx++)
 162     {
 163         /* Load shift vector for this list */
 164         i_shift_offset   = DIM*shiftidx[iidx];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 176                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 177
 178         fix0             = _fjsp_setzero_v2r8();
 179         fiy0             = _fjsp_setzero_v2r8();
 180         fiz0             = _fjsp_setzero_v2r8();
 181         fix1             = _fjsp_setzero_v2r8();
 182         fiy1             = _fjsp_setzero_v2r8();
 183         fiz1             = _fjsp_setzero_v2r8();
 184         fix2             = _fjsp_setzero_v2r8();
 185         fiy2             = _fjsp_setzero_v2r8();
 186         fiz2             = _fjsp_setzero_v2r8();
 187         fix3             = _fjsp_setzero_v2r8();
 188         fiy3             = _fjsp_setzero_v2r8();
 189         fiz3             = _fjsp_setzero_v2r8();
 190
 191         /* Reset potential sums */
 192         velecsum         = _fjsp_setzero_v2r8();
 193         vvdwsum          = _fjsp_setzero_v2r8();
 194
 195         /* Start inner kernel loop */
 196         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 197         {
 198
 199             /* Get j neighbor index, and coordinate index */
 200             jnrA             = jjnr[jidx];
 201             jnrB             = jjnr[jidx+1];
 202             j_coord_offsetA  = DIM*jnrA;
 203             j_coord_offsetB  = DIM*jnrB;
 204
 205             /* load j atom coordinates */
 206             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               &jx0,&jy0,&jz0);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 211             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 212             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 213             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 214             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 215             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 216             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 217             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 218             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 219             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 220             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 221             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 225             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 226             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 227             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 228
 229             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 230             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 231             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 232             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 233
 234             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 235             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 236             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 237             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 238
 239             /* Load parameters for j particles */
 240             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 241             vdwjidx0A        = 2*vdwtype[jnrA+0];
 242             vdwjidx0B        = 2*vdwtype[jnrB+0];
 243
 244             fjx0             = _fjsp_setzero_v2r8();
 245             fjy0             = _fjsp_setzero_v2r8();
 246             fjz0             = _fjsp_setzero_v2r8();
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 256                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 257
 258             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 259                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 260
 261             /* Analytical LJ-PME */
 262             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 263             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 264             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 265             exponent         = gmx_simd_exp_d(ewcljrsq);
 266             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 267             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 268             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 269             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 270             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 271             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 272             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 273             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 277
 278             fscal            = fvdw;
 279
 280             /* Update vectorial force */
 281             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 282             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 283             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 284
 285             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 286             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 287             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 294
 295             /* Compute parameters for interactions between i and j atoms */
 296             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 297
 298             /* EWALD ELECTROSTATICS */
 299
 300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 301             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 302             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 303             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 304             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 305
 306             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 307             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 308             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 309             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 310             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 311             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 312             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 313             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 314             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 315             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Update vectorial force */
 323             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 324             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 325             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 326
 327             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 328             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 329             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 336
 337             /* Compute parameters for interactions between i and j atoms */
 338             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 343             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 344             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 345             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 346             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 347
 348             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 349             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 350             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 351             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 352             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 353             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 354             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 355             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 356             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 357             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 361
 362             fscal            = felec;
 363
 364             /* Update vectorial force */
 365             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 366             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 367             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 368
 369             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 370             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 371             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 378
 379             /* Compute parameters for interactions between i and j atoms */
 380             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 381
 382             /* EWALD ELECTROSTATICS */
 383
 384             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 385             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 386             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 387             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 388             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 389
 390             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 391             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 392             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 393             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 394             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 395             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 396             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 397             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 398             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 399             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             /* Update vectorial force */
 407             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 408             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 409             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 410
 411             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 412             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 413             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 414
 415             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 416
 417             /* Inner loop uses 185 flops */
 418         }
 419
 420         if(jidx<j_index_end)
 421         {
 422
 423             jnrA             = jjnr[jidx];
 424             j_coord_offsetA  = DIM*jnrA;
 425
 426             /* load j atom coordinates */
 427             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 428                                               &jx0,&jy0,&jz0);
 429
 430             /* Calculate displacement vector */
 431             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 432             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 433             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 434             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 435             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 436             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 437             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 438             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 439             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 440             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 441             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 442             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 443
 444             /* Calculate squared distance and things based on it */
 445             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 446             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 447             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 448             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 449
 450             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 451             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 452             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 453             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 454
 455             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 456             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 457             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 458             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 459
 460             /* Load parameters for j particles */
 461             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 462             vdwjidx0A        = 2*vdwtype[jnrA+0];
 463
 464             fjx0             = _fjsp_setzero_v2r8();
 465             fjy0             = _fjsp_setzero_v2r8();
 466             fjz0             = _fjsp_setzero_v2r8();
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 473
 474             /* Compute parameters for interactions between i and j atoms */
 475             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 476                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 477
 478             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 479                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 480
 481             /* Analytical LJ-PME */
 482             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 483             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 484             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 485             exponent         = gmx_simd_exp_d(ewcljrsq);
 486             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 487             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 488             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 489             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 490             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 491             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 492             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 493             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 497             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 498
 499             fscal            = fvdw;
 500
 501             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 502
 503             /* Update vectorial force */
 504             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 505             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 506             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 507
 508             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 509             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 510             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 517
 518             /* Compute parameters for interactions between i and j atoms */
 519             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 525             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 526             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 527             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 528
 529             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 530             ewtabD           = _fjsp_setzero_v2r8();
 531             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 532             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 533             ewtabFn          = _fjsp_setzero_v2r8();
 534             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 535             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 536             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 537             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 538             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 539
 540             /* Update potential sum for this i atom from the interaction with this j atom. */
 541             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 542             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 543
 544             fscal            = felec;
 545
 546             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 547
 548             /* Update vectorial force */
 549             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 550             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 551             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 552
 553             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 554             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 555             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 562
 563             /* Compute parameters for interactions between i and j atoms */
 564             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 565
 566             /* EWALD ELECTROSTATICS */
 567
 568             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 569             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 570             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 571             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 572             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 573
 574             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 575             ewtabD           = _fjsp_setzero_v2r8();
 576             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 577             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 578             ewtabFn          = _fjsp_setzero_v2r8();
 579             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 580             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 581             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 582             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 583             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 584
 585             /* Update potential sum for this i atom from the interaction with this j atom. */
 586             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 587             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 592
 593             /* Update vectorial force */
 594             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 595             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 596             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 597
 598             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 599             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 600             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 607
 608             /* Compute parameters for interactions between i and j atoms */
 609             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 610
 611             /* EWALD ELECTROSTATICS */
 612
 613             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 614             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 615             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 616             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 617             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 618
 619             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 620             ewtabD           = _fjsp_setzero_v2r8();
 621             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 622             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 623             ewtabFn          = _fjsp_setzero_v2r8();
 624             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 625             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 626             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 627             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 628             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 632             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 637
 638             /* Update vectorial force */
 639             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 640             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 641             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 642
 643             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 644             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 645             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 646
 647             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 648
 649             /* Inner loop uses 185 flops */
 650         }
 651
 652         /* End of innermost loop */
 653
 654         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 655                                               f+i_coord_offset,fshift+i_shift_offset);
 656
 657         ggid                        = gid[iidx];
 658         /* Update potential energies */
 659         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 660         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 661
 662         /* Increment number of inner iterations */
 663         inneriter                  += j_index_end - j_index_start;
 664
 665         /* Outer loop uses 26 flops */
 666     }
 667
 668     /* Increment number of outer iterations */
 669     outeriter        += nri;
 670
 671     /* Update outer/inner flops */
 672
 673     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*185);
 674 }
 675 /*
 676  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 677  * Electrostatics interaction: Ewald
 678  * VdW interaction:            LJEwald
 679  * Geometry:                   Water4-Particle
 680  * Calculate force/pot:        Force
 681  */
 682 void
 683 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 684                     (t_nblist                    * gmx_restrict       nlist,
 685                      rvec                        * gmx_restrict          xx,
 686                      rvec                        * gmx_restrict          ff,
 687                      t_forcerec                  * gmx_restrict          fr,
 688                      t_mdatoms                   * gmx_restrict     mdatoms,
 689                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 690                      t_nrnb                      * gmx_restrict        nrnb)
 691 {
 692     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 693      * just 0 for non-waters.
 694      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 695      * jnr indices corresponding to data put in the four positions in the SIMD register.
 696      */
 697     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 698     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 699     int              jnrA,jnrB;
 700     int              j_coord_offsetA,j_coord_offsetB;
 701     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 702     real             rcutoff_scalar;
 703     real             *shiftvec,*fshift,*x,*f;
 704     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 705     int              vdwioffset0;
 706     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 707     int              vdwioffset1;
 708     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 709     int              vdwioffset2;
 710     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 711     int              vdwioffset3;
 712     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 713     int              vdwjidx0A,vdwjidx0B;
 714     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 715     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 716     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 717     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 718     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 719     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 720     real             *charge;
 721     int              nvdwtype;
 722     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 723     int              *vdwtype;
 724     real             *vdwparam;
 725     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 726     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 727     _fjsp_v2r8           c6grid_00;
 728     _fjsp_v2r8           c6grid_10;
 729     _fjsp_v2r8           c6grid_20;
 730     _fjsp_v2r8           c6grid_30;
 731     real                 *vdwgridparam;
 732     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 733     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 734     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 735     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 736     real             *ewtab;
 737     _fjsp_v2r8       itab_tmp;
 738     _fjsp_v2r8       dummy_mask,cutoff_mask;
 739     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 740     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 741     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 742
 743     x                = xx[0];
 744     f                = ff[0];
 745
 746     nri              = nlist->nri;
 747     iinr             = nlist->iinr;
 748     jindex           = nlist->jindex;
 749     jjnr             = nlist->jjnr;
 750     shiftidx         = nlist->shift;
 751     gid              = nlist->gid;
 752     shiftvec         = fr->shift_vec[0];
 753     fshift           = fr->fshift[0];
 754     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 755     charge           = mdatoms->chargeA;
 756     nvdwtype         = fr->ntype;
 757     vdwparam         = fr->nbfp;
 758     vdwtype          = mdatoms->typeA;
 759     vdwgridparam     = fr->ljpme_c6grid;
 760     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 761     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 762     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 763
 764     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 765     ewtab            = fr->ic->tabq_coul_F;
 766     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 767     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 768
 769     /* Setup water-specific parameters */
 770     inr              = nlist->iinr[0];
 771     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 772     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 773     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 774     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 775
 776     /* Avoid stupid compiler warnings */
 777     jnrA = jnrB = 0;
 778     j_coord_offsetA = 0;
 779     j_coord_offsetB = 0;
 780
 781     outeriter        = 0;
 782     inneriter        = 0;
 783
 784     /* Start outer loop over neighborlists */
 785     for(iidx=0; iidx<nri; iidx++)
 786     {
 787         /* Load shift vector for this list */
 788         i_shift_offset   = DIM*shiftidx[iidx];
 789
 790         /* Load limits for loop over neighbors */
 791         j_index_start    = jindex[iidx];
 792         j_index_end      = jindex[iidx+1];
 793
 794         /* Get outer coordinate index */
 795         inr              = iinr[iidx];
 796         i_coord_offset   = DIM*inr;
 797
 798         /* Load i particle coords and add shift vector */
 799         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 800                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 801
 802         fix0             = _fjsp_setzero_v2r8();
 803         fiy0             = _fjsp_setzero_v2r8();
 804         fiz0             = _fjsp_setzero_v2r8();
 805         fix1             = _fjsp_setzero_v2r8();
 806         fiy1             = _fjsp_setzero_v2r8();
 807         fiz1             = _fjsp_setzero_v2r8();
 808         fix2             = _fjsp_setzero_v2r8();
 809         fiy2             = _fjsp_setzero_v2r8();
 810         fiz2             = _fjsp_setzero_v2r8();
 811         fix3             = _fjsp_setzero_v2r8();
 812         fiy3             = _fjsp_setzero_v2r8();
 813         fiz3             = _fjsp_setzero_v2r8();
 814
 815         /* Start inner kernel loop */
 816         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 817         {
 818
 819             /* Get j neighbor index, and coordinate index */
 820             jnrA             = jjnr[jidx];
 821             jnrB             = jjnr[jidx+1];
 822             j_coord_offsetA  = DIM*jnrA;
 823             j_coord_offsetB  = DIM*jnrB;
 824
 825             /* load j atom coordinates */
 826             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 827                                               &jx0,&jy0,&jz0);
 828
 829             /* Calculate displacement vector */
 830             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 831             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 832             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 833             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 834             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 835             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 836             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 837             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 838             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 839             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 840             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 841             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 842
 843             /* Calculate squared distance and things based on it */
 844             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 845             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 846             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 847             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 848
 849             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 850             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 851             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 852             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 853
 854             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 855             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 856             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 857             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 858
 859             /* Load parameters for j particles */
 860             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 861             vdwjidx0A        = 2*vdwtype[jnrA+0];
 862             vdwjidx0B        = 2*vdwtype[jnrB+0];
 863
 864             fjx0             = _fjsp_setzero_v2r8();
 865             fjy0             = _fjsp_setzero_v2r8();
 866             fjz0             = _fjsp_setzero_v2r8();
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 873
 874             /* Compute parameters for interactions between i and j atoms */
 875             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 876                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 877
 878             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 879                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 880
 881             /* Analytical LJ-PME */
 882             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 883             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 884             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 885             exponent         = gmx_simd_exp_d(ewcljrsq);
 886             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 887             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 888             /* f6A = 6 * C6grid * (1 - poly) */
 889             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
 890             /* f6B = C6grid * exponent * beta^6 */
 891             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 892             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 893             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 894
 895             fscal            = fvdw;
 896
 897             /* Update vectorial force */
 898             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 899             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 900             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 901
 902             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 903             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 904             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 911
 912             /* Compute parameters for interactions between i and j atoms */
 913             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 914
 915             /* EWALD ELECTROSTATICS */
 916
 917             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 918             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 919             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 920             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 921             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 922
 923             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 924                                          &ewtabF,&ewtabFn);
 925             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 926             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 927
 928             fscal            = felec;
 929
 930             /* Update vectorial force */
 931             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 932             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 933             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 934
 935             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 936             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 937             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 944
 945             /* Compute parameters for interactions between i and j atoms */
 946             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 947
 948             /* EWALD ELECTROSTATICS */
 949
 950             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 951             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 952             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 953             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 954             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 955
 956             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 957                                          &ewtabF,&ewtabFn);
 958             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 959             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 960
 961             fscal            = felec;
 962
 963             /* Update vectorial force */
 964             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 965             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 966             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 967
 968             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 969             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 970             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 971
 972             /**************************
 973              * CALCULATE INTERACTIONS *
 974              **************************/
 975
 976             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 977
 978             /* Compute parameters for interactions between i and j atoms */
 979             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 980
 981             /* EWALD ELECTROSTATICS */
 982
 983             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 984             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 985             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 986             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 987             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 988
 989             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 990                                          &ewtabF,&ewtabFn);
 991             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 992             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 993
 994             fscal            = felec;
 995
 996             /* Update vectorial force */
 997             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 998             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 999             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1000
1001             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1002             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1003             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1004
1005             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1006
1007             /* Inner loop uses 168 flops */
1008         }
1009
1010         if(jidx<j_index_end)
1011         {
1012
1013             jnrA             = jjnr[jidx];
1014             j_coord_offsetA  = DIM*jnrA;
1015
1016             /* load j atom coordinates */
1017             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1018                                               &jx0,&jy0,&jz0);
1019
1020             /* Calculate displacement vector */
1021             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1022             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1023             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1024             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1025             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1026             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1027             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1028             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1029             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1030             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1031             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1032             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1033
1034             /* Calculate squared distance and things based on it */
1035             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1036             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1037             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1038             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1039
1040             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1041             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1042             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1043             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1044
1045             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1046             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1047             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1048             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1049
1050             /* Load parameters for j particles */
1051             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1052             vdwjidx0A        = 2*vdwtype[jnrA+0];
1053
1054             fjx0             = _fjsp_setzero_v2r8();
1055             fjy0             = _fjsp_setzero_v2r8();
1056             fjz0             = _fjsp_setzero_v2r8();
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1063
1064             /* Compute parameters for interactions between i and j atoms */
1065             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1066                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1067
1068             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
1069                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
1070
1071             /* Analytical LJ-PME */
1072             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1073             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1074             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1075             exponent         = gmx_simd_exp_d(ewcljrsq);
1076             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1077             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1078             /* f6A = 6 * C6grid * (1 - poly) */
1079             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
1080             /* f6B = C6grid * exponent * beta^6 */
1081             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1082             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1083             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1084
1085             fscal            = fvdw;
1086
1087             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1088
1089             /* Update vectorial force */
1090             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1091             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1092             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1093
1094             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1095             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1096             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1103
1104             /* Compute parameters for interactions between i and j atoms */
1105             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1106
1107             /* EWALD ELECTROSTATICS */
1108
1109             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1111             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1112             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1113             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1114
1115             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1116             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1117             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1118
1119             fscal            = felec;
1120
1121             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1122
1123             /* Update vectorial force */
1124             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1125             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1126             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1127
1128             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1129             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1130             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1137
1138             /* Compute parameters for interactions between i and j atoms */
1139             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1140
1141             /* EWALD ELECTROSTATICS */
1142
1143             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1144             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1145             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1146             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1147             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1148
1149             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1150             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1151             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1152
1153             fscal            = felec;
1154
1155             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1156
1157             /* Update vectorial force */
1158             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1159             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1160             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1161
1162             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1163             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1164             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1165
1166             /**************************
1167              * CALCULATE INTERACTIONS *
1168              **************************/
1169
1170             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1171
1172             /* Compute parameters for interactions between i and j atoms */
1173             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1179             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1180             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1181             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1182
1183             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1184             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1185             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1186
1187             fscal            = felec;
1188
1189             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1190
1191             /* Update vectorial force */
1192             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1193             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1194             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1195
1196             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1197             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1198             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1199
1200             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1201
1202             /* Inner loop uses 168 flops */
1203         }
1204
1205         /* End of innermost loop */
1206
1207         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1208                                               f+i_coord_offset,fshift+i_shift_offset);
1209
1210         /* Increment number of inner iterations */
1211         inneriter                  += j_index_end - j_index_start;
1212
1213         /* Outer loop uses 24 flops */
1214     }
1215
1216     /* Increment number of outer iterations */
1217     outeriter        += nri;
1218
1219     /* Update outer/inner flops */
1220
1221     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*168);
1222 }