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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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_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(one,poly),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_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 476
 477             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 478
 479             /* Analytical LJ-PME */
 480             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 481             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 482             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 483             exponent         = gmx_simd_exp_d(-ewcljrsq);
 484             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 485             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 486             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 487             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 488             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 489             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 490             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 491             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);
 492
 493             /* Update potential sum for this i atom from the interaction with this j atom. */
 494             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 495             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 496
 497             fscal            = fvdw;
 498
 499             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 500
 501             /* Update vectorial force */
 502             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 503             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 504             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 505
 506             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 507             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 508             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 515
 516             /* Compute parameters for interactions between i and j atoms */
 517             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 518
 519             /* EWALD ELECTROSTATICS */
 520
 521             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 522             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 523             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 524             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 525             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 526
 527             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 528             ewtabD           = _fjsp_setzero_v2r8();
 529             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 530             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 531             ewtabFn          = _fjsp_setzero_v2r8();
 532             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 533             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 534             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 535             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 536             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 537
 538             /* Update potential sum for this i atom from the interaction with this j atom. */
 539             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 540             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 545
 546             /* Update vectorial force */
 547             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 548             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 549             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 550
 551             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 552             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 553             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 560
 561             /* Compute parameters for interactions between i and j atoms */
 562             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 563
 564             /* EWALD ELECTROSTATICS */
 565
 566             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 567             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 568             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 569             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 570             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 571
 572             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 573             ewtabD           = _fjsp_setzero_v2r8();
 574             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 575             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 576             ewtabFn          = _fjsp_setzero_v2r8();
 577             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 578             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 579             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 580             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 581             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 585             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 586
 587             fscal            = felec;
 588
 589             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 590
 591             /* Update vectorial force */
 592             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 593             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 594             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 595
 596             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 597             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 598             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 605
 606             /* Compute parameters for interactions between i and j atoms */
 607             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 613             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 614             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 615             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 616
 617             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 618             ewtabD           = _fjsp_setzero_v2r8();
 619             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 620             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 621             ewtabFn          = _fjsp_setzero_v2r8();
 622             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 623             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 624             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 625             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 626             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 630             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 631
 632             fscal            = felec;
 633
 634             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 635
 636             /* Update vectorial force */
 637             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 638             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 639             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 640
 641             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 642             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 643             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 644
 645             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 646
 647             /* Inner loop uses 185 flops */
 648         }
 649
 650         /* End of innermost loop */
 651
 652         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 653                                               f+i_coord_offset,fshift+i_shift_offset);
 654
 655         ggid                        = gid[iidx];
 656         /* Update potential energies */
 657         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 658         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 659
 660         /* Increment number of inner iterations */
 661         inneriter                  += j_index_end - j_index_start;
 662
 663         /* Outer loop uses 26 flops */
 664     }
 665
 666     /* Increment number of outer iterations */
 667     outeriter        += nri;
 668
 669     /* Update outer/inner flops */
 670
 671     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*185);
 672 }
 673 /*
 674  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 675  * Electrostatics interaction: Ewald
 676  * VdW interaction:            LJEwald
 677  * Geometry:                   Water4-Particle
 678  * Calculate force/pot:        Force
 679  */
 680 void
 681 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 682                     (t_nblist                    * gmx_restrict       nlist,
 683                      rvec                        * gmx_restrict          xx,
 684                      rvec                        * gmx_restrict          ff,
 685                      t_forcerec                  * gmx_restrict          fr,
 686                      t_mdatoms                   * gmx_restrict     mdatoms,
 687                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 688                      t_nrnb                      * gmx_restrict        nrnb)
 689 {
 690     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 691      * just 0 for non-waters.
 692      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 693      * jnr indices corresponding to data put in the four positions in the SIMD register.
 694      */
 695     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 696     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 697     int              jnrA,jnrB;
 698     int              j_coord_offsetA,j_coord_offsetB;
 699     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 700     real             rcutoff_scalar;
 701     real             *shiftvec,*fshift,*x,*f;
 702     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 703     int              vdwioffset0;
 704     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 705     int              vdwioffset1;
 706     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 707     int              vdwioffset2;
 708     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 709     int              vdwioffset3;
 710     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 711     int              vdwjidx0A,vdwjidx0B;
 712     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 713     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 714     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 715     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 716     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 717     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 718     real             *charge;
 719     int              nvdwtype;
 720     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 721     int              *vdwtype;
 722     real             *vdwparam;
 723     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 724     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 725     _fjsp_v2r8           c6grid_00;
 726     _fjsp_v2r8           c6grid_10;
 727     _fjsp_v2r8           c6grid_20;
 728     _fjsp_v2r8           c6grid_30;
 729     real                 *vdwgridparam;
 730     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 731     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 732     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 733     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 734     real             *ewtab;
 735     _fjsp_v2r8       itab_tmp;
 736     _fjsp_v2r8       dummy_mask,cutoff_mask;
 737     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 738     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 739     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 740
 741     x                = xx[0];
 742     f                = ff[0];
 743
 744     nri              = nlist->nri;
 745     iinr             = nlist->iinr;
 746     jindex           = nlist->jindex;
 747     jjnr             = nlist->jjnr;
 748     shiftidx         = nlist->shift;
 749     gid              = nlist->gid;
 750     shiftvec         = fr->shift_vec[0];
 751     fshift           = fr->fshift[0];
 752     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 753     charge           = mdatoms->chargeA;
 754     nvdwtype         = fr->ntype;
 755     vdwparam         = fr->nbfp;
 756     vdwtype          = mdatoms->typeA;
 757     vdwgridparam     = fr->ljpme_c6grid;
 758     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 759     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 760     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 761
 762     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 763     ewtab            = fr->ic->tabq_coul_F;
 764     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 765     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 766
 767     /* Setup water-specific parameters */
 768     inr              = nlist->iinr[0];
 769     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 770     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 771     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 772     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 773
 774     /* Avoid stupid compiler warnings */
 775     jnrA = jnrB = 0;
 776     j_coord_offsetA = 0;
 777     j_coord_offsetB = 0;
 778
 779     outeriter        = 0;
 780     inneriter        = 0;
 781
 782     /* Start outer loop over neighborlists */
 783     for(iidx=0; iidx<nri; iidx++)
 784     {
 785         /* Load shift vector for this list */
 786         i_shift_offset   = DIM*shiftidx[iidx];
 787
 788         /* Load limits for loop over neighbors */
 789         j_index_start    = jindex[iidx];
 790         j_index_end      = jindex[iidx+1];
 791
 792         /* Get outer coordinate index */
 793         inr              = iinr[iidx];
 794         i_coord_offset   = DIM*inr;
 795
 796         /* Load i particle coords and add shift vector */
 797         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 798                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 799
 800         fix0             = _fjsp_setzero_v2r8();
 801         fiy0             = _fjsp_setzero_v2r8();
 802         fiz0             = _fjsp_setzero_v2r8();
 803         fix1             = _fjsp_setzero_v2r8();
 804         fiy1             = _fjsp_setzero_v2r8();
 805         fiz1             = _fjsp_setzero_v2r8();
 806         fix2             = _fjsp_setzero_v2r8();
 807         fiy2             = _fjsp_setzero_v2r8();
 808         fiz2             = _fjsp_setzero_v2r8();
 809         fix3             = _fjsp_setzero_v2r8();
 810         fiy3             = _fjsp_setzero_v2r8();
 811         fiz3             = _fjsp_setzero_v2r8();
 812
 813         /* Start inner kernel loop */
 814         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 815         {
 816
 817             /* Get j neighbor index, and coordinate index */
 818             jnrA             = jjnr[jidx];
 819             jnrB             = jjnr[jidx+1];
 820             j_coord_offsetA  = DIM*jnrA;
 821             j_coord_offsetB  = DIM*jnrB;
 822
 823             /* load j atom coordinates */
 824             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 825                                               &jx0,&jy0,&jz0);
 826
 827             /* Calculate displacement vector */
 828             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 829             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 830             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 831             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 832             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 833             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 834             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 835             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 836             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 837             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 838             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 839             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 840
 841             /* Calculate squared distance and things based on it */
 842             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 843             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 844             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 845             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 846
 847             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 848             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 849             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 850             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 851
 852             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 853             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 854             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 855             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 856
 857             /* Load parameters for j particles */
 858             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 859             vdwjidx0A        = 2*vdwtype[jnrA+0];
 860             vdwjidx0B        = 2*vdwtype[jnrB+0];
 861
 862             fjx0             = _fjsp_setzero_v2r8();
 863             fjy0             = _fjsp_setzero_v2r8();
 864             fjz0             = _fjsp_setzero_v2r8();
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 871
 872             /* Compute parameters for interactions between i and j atoms */
 873             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 874                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 875
 876             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 877                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 878
 879             /* Analytical LJ-PME */
 880             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 881             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 882             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 883             exponent         = gmx_simd_exp_d(-ewcljrsq);
 884             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 885             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 886             /* f6A = 6 * C6grid * (1 - poly) */
 887             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 888             /* f6B = C6grid * exponent * beta^6 */
 889             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 890             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 891             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 892
 893             fscal            = fvdw;
 894
 895             /* Update vectorial force */
 896             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 897             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 898             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 899
 900             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 901             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 902             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 903
 904             /**************************
 905              * CALCULATE INTERACTIONS *
 906              **************************/
 907
 908             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 909
 910             /* Compute parameters for interactions between i and j atoms */
 911             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 912
 913             /* EWALD ELECTROSTATICS */
 914
 915             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 916             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 917             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 918             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 919             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 920
 921             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 922                                          &ewtabF,&ewtabFn);
 923             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 924             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 925
 926             fscal            = felec;
 927
 928             /* Update vectorial force */
 929             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 930             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 931             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 932
 933             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 934             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 935             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 942
 943             /* Compute parameters for interactions between i and j atoms */
 944             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 945
 946             /* EWALD ELECTROSTATICS */
 947
 948             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 949             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 950             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 951             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 952             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 953
 954             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 955                                          &ewtabF,&ewtabFn);
 956             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 957             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 958
 959             fscal            = felec;
 960
 961             /* Update vectorial force */
 962             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 963             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 964             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 965
 966             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 967             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 968             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 969
 970             /**************************
 971              * CALCULATE INTERACTIONS *
 972              **************************/
 973
 974             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 975
 976             /* Compute parameters for interactions between i and j atoms */
 977             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 978
 979             /* EWALD ELECTROSTATICS */
 980
 981             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 982             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 983             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 984             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 985             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 986
 987             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 988                                          &ewtabF,&ewtabFn);
 989             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 990             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 991
 992             fscal            = felec;
 993
 994             /* Update vectorial force */
 995             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 996             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 997             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 998
 999             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1000             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1001             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1002
1003             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1004
1005             /* Inner loop uses 168 flops */
1006         }
1007
1008         if(jidx<j_index_end)
1009         {
1010
1011             jnrA             = jjnr[jidx];
1012             j_coord_offsetA  = DIM*jnrA;
1013
1014             /* load j atom coordinates */
1015             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1016                                               &jx0,&jy0,&jz0);
1017
1018             /* Calculate displacement vector */
1019             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1020             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1021             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1022             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1023             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1024             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1025             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1026             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1027             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1028             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1029             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1030             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1031
1032             /* Calculate squared distance and things based on it */
1033             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1034             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1035             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1036             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1037
1038             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1039             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1040             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1041             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1042
1043             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1044             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1045             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1046             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1047
1048             /* Load parameters for j particles */
1049             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1050             vdwjidx0A        = 2*vdwtype[jnrA+0];
1051
1052             fjx0             = _fjsp_setzero_v2r8();
1053             fjy0             = _fjsp_setzero_v2r8();
1054             fjz0             = _fjsp_setzero_v2r8();
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1061
1062             /* Compute parameters for interactions between i and j atoms */
1063             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1064
1065             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
1066
1067             /* Analytical LJ-PME */
1068             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1069             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1070             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1071             exponent         = gmx_simd_exp_d(-ewcljrsq);
1072             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1073             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1074             /* f6A = 6 * C6grid * (1 - poly) */
1075             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
1076             /* f6B = C6grid * exponent * beta^6 */
1077             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1078             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1079             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1080
1081             fscal            = fvdw;
1082
1083             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1084
1085             /* Update vectorial force */
1086             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1087             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1088             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1089
1090             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1091             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1092             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1093
1094             /**************************
1095              * CALCULATE INTERACTIONS *
1096              **************************/
1097
1098             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1099
1100             /* Compute parameters for interactions between i and j atoms */
1101             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1107             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1108             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1109             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1110
1111             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1112             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1113             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1114
1115             fscal            = felec;
1116
1117             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1118
1119             /* Update vectorial force */
1120             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1121             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1122             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1123
1124             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1125             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1126             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1136
1137             /* EWALD ELECTROSTATICS */
1138
1139             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1141             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1142             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1143             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1144
1145             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1146             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1147             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1148
1149             fscal            = felec;
1150
1151             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1152
1153             /* Update vectorial force */
1154             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1155             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1156             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1157
1158             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1159             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1160             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1161
1162             /**************************
1163              * CALCULATE INTERACTIONS *
1164              **************************/
1165
1166             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1167
1168             /* Compute parameters for interactions between i and j atoms */
1169             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1170
1171             /* EWALD ELECTROSTATICS */
1172
1173             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1175             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1176             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1177             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1178
1179             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1180             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1181             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1182
1183             fscal            = felec;
1184
1185             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1186
1187             /* Update vectorial force */
1188             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1189             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1190             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1191
1192             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1193             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1194             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1195
1196             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1197
1198             /* Inner loop uses 168 flops */
1199         }
1200
1201         /* End of innermost loop */
1202
1203         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1204                                               f+i_coord_offset,fshift+i_shift_offset);
1205
1206         /* Increment number of inner iterations */
1207         inneriter                  += j_index_end - j_index_start;
1208
1209         /* Outer loop uses 24 flops */
1210     }
1211
1212     /* Increment number of outer iterations */
1213     outeriter        += nri;
1214
1215     /* Update outer/inner flops */
1216
1217     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*168);
1218 }