src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJ_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 #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 "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEw_VdwLJ_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       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 104     real             *ewtab;
 105     _fjsp_v2r8       itab_tmp;
 106     _fjsp_v2r8       dummy_mask,cutoff_mask;
 107     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 108     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 109     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 110
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 129     ewtab            = fr->ic->tabq_coul_FDV0;
 130     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 131     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 136     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 137     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     /* Avoid stupid compiler warnings */
 141     jnrA = jnrB = 0;
 142     j_coord_offsetA = 0;
 143     j_coord_offsetB = 0;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 164                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 165
 166         fix0             = _fjsp_setzero_v2r8();
 167         fiy0             = _fjsp_setzero_v2r8();
 168         fiz0             = _fjsp_setzero_v2r8();
 169         fix1             = _fjsp_setzero_v2r8();
 170         fiy1             = _fjsp_setzero_v2r8();
 171         fiz1             = _fjsp_setzero_v2r8();
 172         fix2             = _fjsp_setzero_v2r8();
 173         fiy2             = _fjsp_setzero_v2r8();
 174         fiz2             = _fjsp_setzero_v2r8();
 175         fix3             = _fjsp_setzero_v2r8();
 176         fiy3             = _fjsp_setzero_v2r8();
 177         fiz3             = _fjsp_setzero_v2r8();
 178
 179         /* Reset potential sums */
 180         velecsum         = _fjsp_setzero_v2r8();
 181         vvdwsum          = _fjsp_setzero_v2r8();
 182
 183         /* Start inner kernel loop */
 184         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 185         {
 186
 187             /* Get j neighbor index, and coordinate index */
 188             jnrA             = jjnr[jidx];
 189             jnrB             = jjnr[jidx+1];
 190             j_coord_offsetA  = DIM*jnrA;
 191             j_coord_offsetB  = DIM*jnrB;
 192
 193             /* load j atom coordinates */
 194             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 195                                               &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 199             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 200             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 201             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 202             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 203             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 204             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 205             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 206             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 207             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 208             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 209             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 213             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 214             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 215             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 216
 217             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 218             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 219             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 220
 221             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 222             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 223             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 224             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 225
 226             /* Load parameters for j particles */
 227             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 228             vdwjidx0A        = 2*vdwtype[jnrA+0];
 229             vdwjidx0B        = 2*vdwtype[jnrB+0];
 230
 231             fjx0             = _fjsp_setzero_v2r8();
 232             fjy0             = _fjsp_setzero_v2r8();
 233             fjz0             = _fjsp_setzero_v2r8();
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 241                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 242
 243             /* LENNARD-JONES DISPERSION/REPULSION */
 244
 245             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 246             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 247             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 248             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 249             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 250
 251             /* Update potential sum for this i atom from the interaction with this j atom. */
 252             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 253
 254             fscal            = fvdw;
 255
 256             /* Update vectorial force */
 257             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 258             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 259             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 260
 261             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 262             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 263             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 270
 271             /* Compute parameters for interactions between i and j atoms */
 272             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 273
 274             /* EWALD ELECTROSTATICS */
 275
 276             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 277             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 278             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 279             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 280             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 281
 282             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 283             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 284             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 285             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 286             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 287             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 288             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 289             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 290             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 291             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 292
 293             /* Update potential sum for this i atom from the interaction with this j atom. */
 294             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 295
 296             fscal            = felec;
 297
 298             /* Update vectorial force */
 299             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 300             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 301             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 302
 303             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 304             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 305             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 312
 313             /* Compute parameters for interactions between i and j atoms */
 314             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 315
 316             /* EWALD ELECTROSTATICS */
 317
 318             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 319             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 320             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 321             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 322             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 323
 324             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 325             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 326             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 327             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 328             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 329             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 330             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 331             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 332             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 333             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 334
 335             /* Update potential sum for this i atom from the interaction with this j atom. */
 336             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 337
 338             fscal            = felec;
 339
 340             /* Update vectorial force */
 341             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 342             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 343             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 344
 345             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 346             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 347             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 354
 355             /* Compute parameters for interactions between i and j atoms */
 356             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 357
 358             /* EWALD ELECTROSTATICS */
 359
 360             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 361             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 362             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 363             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 364             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 365
 366             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 367             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 368             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 369             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 370             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 371             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 372             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 373             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 374             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 375             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 379
 380             fscal            = felec;
 381
 382             /* Update vectorial force */
 383             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 384             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 385             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 386
 387             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 388             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 389             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 390
 391             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 392
 393             /* Inner loop uses 170 flops */
 394         }
 395
 396         if(jidx<j_index_end)
 397         {
 398
 399             jnrA             = jjnr[jidx];
 400             j_coord_offsetA  = DIM*jnrA;
 401
 402             /* load j atom coordinates */
 403             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 404                                               &jx0,&jy0,&jz0);
 405
 406             /* Calculate displacement vector */
 407             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 408             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 409             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 410             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 411             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 412             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 413             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 414             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 415             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 416             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 417             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 418             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 419
 420             /* Calculate squared distance and things based on it */
 421             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 422             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 423             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 424             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 425
 426             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 427             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 428             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 429
 430             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 431             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 432             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 433             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 434
 435             /* Load parameters for j particles */
 436             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 437             vdwjidx0A        = 2*vdwtype[jnrA+0];
 438
 439             fjx0             = _fjsp_setzero_v2r8();
 440             fjy0             = _fjsp_setzero_v2r8();
 441             fjz0             = _fjsp_setzero_v2r8();
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* Compute parameters for interactions between i and j atoms */
 448             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 449                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 450
 451             /* LENNARD-JONES DISPERSION/REPULSION */
 452
 453             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 454             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 455             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 456             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 457             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 461             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 462
 463             fscal            = fvdw;
 464
 465             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 466
 467             /* Update vectorial force */
 468             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 469             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 470             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 471
 472             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 473             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 474             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 481
 482             /* Compute parameters for interactions between i and j atoms */
 483             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 484
 485             /* EWALD ELECTROSTATICS */
 486
 487             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 488             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 489             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 490             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 491             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 492
 493             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 494             ewtabD           = _fjsp_setzero_v2r8();
 495             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 496             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 497             ewtabFn          = _fjsp_setzero_v2r8();
 498             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 499             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 500             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 501             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 502             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 506             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 511
 512             /* Update vectorial force */
 513             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 514             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 515             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 516
 517             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 518             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 519             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 526
 527             /* Compute parameters for interactions between i and j atoms */
 528             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 529
 530             /* EWALD ELECTROSTATICS */
 531
 532             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 533             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 534             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 535             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 536             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 537
 538             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 539             ewtabD           = _fjsp_setzero_v2r8();
 540             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 541             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 542             ewtabFn          = _fjsp_setzero_v2r8();
 543             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 544             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 545             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 546             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 547             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 548
 549             /* Update potential sum for this i atom from the interaction with this j atom. */
 550             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 551             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 552
 553             fscal            = felec;
 554
 555             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 556
 557             /* Update vectorial force */
 558             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 559             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 560             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 561
 562             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 563             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 564             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 565
 566             /**************************
 567              * CALCULATE INTERACTIONS *
 568              **************************/
 569
 570             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 571
 572             /* Compute parameters for interactions between i and j atoms */
 573             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 574
 575             /* EWALD ELECTROSTATICS */
 576
 577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 578             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 579             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 580             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 581             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 582
 583             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 584             ewtabD           = _fjsp_setzero_v2r8();
 585             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 586             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 587             ewtabFn          = _fjsp_setzero_v2r8();
 588             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 589             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 590             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 591             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 592             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 596             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 601
 602             /* Update vectorial force */
 603             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 604             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 605             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 606
 607             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 608             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 609             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 610
 611             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 612
 613             /* Inner loop uses 170 flops */
 614         }
 615
 616         /* End of innermost loop */
 617
 618         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 619                                               f+i_coord_offset,fshift+i_shift_offset);
 620
 621         ggid                        = gid[iidx];
 622         /* Update potential energies */
 623         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 624         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 625
 626         /* Increment number of inner iterations */
 627         inneriter                  += j_index_end - j_index_start;
 628
 629         /* Outer loop uses 26 flops */
 630     }
 631
 632     /* Increment number of outer iterations */
 633     outeriter        += nri;
 634
 635     /* Update outer/inner flops */
 636
 637     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
 638 }
 639 /*
 640  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 641  * Electrostatics interaction: Ewald
 642  * VdW interaction:            LennardJones
 643  * Geometry:                   Water4-Particle
 644  * Calculate force/pot:        Force
 645  */
 646 void
 647 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 648                     (t_nblist                    * gmx_restrict       nlist,
 649                      rvec                        * gmx_restrict          xx,
 650                      rvec                        * gmx_restrict          ff,
 651                      t_forcerec                  * gmx_restrict          fr,
 652                      t_mdatoms                   * gmx_restrict     mdatoms,
 653                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 654                      t_nrnb                      * gmx_restrict        nrnb)
 655 {
 656     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 657      * just 0 for non-waters.
 658      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 659      * jnr indices corresponding to data put in the four positions in the SIMD register.
 660      */
 661     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 662     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 663     int              jnrA,jnrB;
 664     int              j_coord_offsetA,j_coord_offsetB;
 665     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 666     real             rcutoff_scalar;
 667     real             *shiftvec,*fshift,*x,*f;
 668     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 669     int              vdwioffset0;
 670     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 671     int              vdwioffset1;
 672     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 673     int              vdwioffset2;
 674     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 675     int              vdwioffset3;
 676     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 677     int              vdwjidx0A,vdwjidx0B;
 678     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 679     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 680     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 681     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 682     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 683     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 684     real             *charge;
 685     int              nvdwtype;
 686     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 687     int              *vdwtype;
 688     real             *vdwparam;
 689     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 690     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 691     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 692     real             *ewtab;
 693     _fjsp_v2r8       itab_tmp;
 694     _fjsp_v2r8       dummy_mask,cutoff_mask;
 695     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 696     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 697     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 698
 699     x                = xx[0];
 700     f                = ff[0];
 701
 702     nri              = nlist->nri;
 703     iinr             = nlist->iinr;
 704     jindex           = nlist->jindex;
 705     jjnr             = nlist->jjnr;
 706     shiftidx         = nlist->shift;
 707     gid              = nlist->gid;
 708     shiftvec         = fr->shift_vec[0];
 709     fshift           = fr->fshift[0];
 710     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 711     charge           = mdatoms->chargeA;
 712     nvdwtype         = fr->ntype;
 713     vdwparam         = fr->nbfp;
 714     vdwtype          = mdatoms->typeA;
 715
 716     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 717     ewtab            = fr->ic->tabq_coul_F;
 718     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 719     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 720
 721     /* Setup water-specific parameters */
 722     inr              = nlist->iinr[0];
 723     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 724     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 725     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 726     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 727
 728     /* Avoid stupid compiler warnings */
 729     jnrA = jnrB = 0;
 730     j_coord_offsetA = 0;
 731     j_coord_offsetB = 0;
 732
 733     outeriter        = 0;
 734     inneriter        = 0;
 735
 736     /* Start outer loop over neighborlists */
 737     for(iidx=0; iidx<nri; iidx++)
 738     {
 739         /* Load shift vector for this list */
 740         i_shift_offset   = DIM*shiftidx[iidx];
 741
 742         /* Load limits for loop over neighbors */
 743         j_index_start    = jindex[iidx];
 744         j_index_end      = jindex[iidx+1];
 745
 746         /* Get outer coordinate index */
 747         inr              = iinr[iidx];
 748         i_coord_offset   = DIM*inr;
 749
 750         /* Load i particle coords and add shift vector */
 751         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 752                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 753
 754         fix0             = _fjsp_setzero_v2r8();
 755         fiy0             = _fjsp_setzero_v2r8();
 756         fiz0             = _fjsp_setzero_v2r8();
 757         fix1             = _fjsp_setzero_v2r8();
 758         fiy1             = _fjsp_setzero_v2r8();
 759         fiz1             = _fjsp_setzero_v2r8();
 760         fix2             = _fjsp_setzero_v2r8();
 761         fiy2             = _fjsp_setzero_v2r8();
 762         fiz2             = _fjsp_setzero_v2r8();
 763         fix3             = _fjsp_setzero_v2r8();
 764         fiy3             = _fjsp_setzero_v2r8();
 765         fiz3             = _fjsp_setzero_v2r8();
 766
 767         /* Start inner kernel loop */
 768         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 769         {
 770
 771             /* Get j neighbor index, and coordinate index */
 772             jnrA             = jjnr[jidx];
 773             jnrB             = jjnr[jidx+1];
 774             j_coord_offsetA  = DIM*jnrA;
 775             j_coord_offsetB  = DIM*jnrB;
 776
 777             /* load j atom coordinates */
 778             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 779                                               &jx0,&jy0,&jz0);
 780
 781             /* Calculate displacement vector */
 782             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 783             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 784             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 785             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 786             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 787             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 788             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 789             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 790             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 791             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 792             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 793             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 794
 795             /* Calculate squared distance and things based on it */
 796             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 797             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 798             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 799             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 800
 801             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 802             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 803             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 804
 805             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 806             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 807             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 808             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 809
 810             /* Load parameters for j particles */
 811             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 812             vdwjidx0A        = 2*vdwtype[jnrA+0];
 813             vdwjidx0B        = 2*vdwtype[jnrB+0];
 814
 815             fjx0             = _fjsp_setzero_v2r8();
 816             fjy0             = _fjsp_setzero_v2r8();
 817             fjz0             = _fjsp_setzero_v2r8();
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             /* Compute parameters for interactions between i and j atoms */
 824             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 825                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 826
 827             /* LENNARD-JONES DISPERSION/REPULSION */
 828
 829             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 830             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 831
 832             fscal            = fvdw;
 833
 834             /* Update vectorial force */
 835             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 836             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 837             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 838
 839             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 840             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 841             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 842
 843             /**************************
 844              * CALCULATE INTERACTIONS *
 845              **************************/
 846
 847             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 848
 849             /* Compute parameters for interactions between i and j atoms */
 850             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 851
 852             /* EWALD ELECTROSTATICS */
 853
 854             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 855             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 856             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 857             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 858             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 859
 860             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 861                                          &ewtabF,&ewtabFn);
 862             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 863             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 864
 865             fscal            = felec;
 866
 867             /* Update vectorial force */
 868             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 869             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 870             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 871
 872             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 873             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 874             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 881
 882             /* Compute parameters for interactions between i and j atoms */
 883             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 889             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 890             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 891             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 892
 893             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 894                                          &ewtabF,&ewtabFn);
 895             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 896             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 897
 898             fscal            = felec;
 899
 900             /* Update vectorial force */
 901             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 902             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 903             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 904
 905             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 906             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 907             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 914
 915             /* Compute parameters for interactions between i and j atoms */
 916             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 917
 918             /* EWALD ELECTROSTATICS */
 919
 920             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 921             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 922             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 923             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 924             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 925
 926             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 927                                          &ewtabF,&ewtabFn);
 928             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 929             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 930
 931             fscal            = felec;
 932
 933             /* Update vectorial force */
 934             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 935             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 936             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 937
 938             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 939             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 940             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 941
 942             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 943
 944             /* Inner loop uses 150 flops */
 945         }
 946
 947         if(jidx<j_index_end)
 948         {
 949
 950             jnrA             = jjnr[jidx];
 951             j_coord_offsetA  = DIM*jnrA;
 952
 953             /* load j atom coordinates */
 954             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 955                                               &jx0,&jy0,&jz0);
 956
 957             /* Calculate displacement vector */
 958             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 959             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 960             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 961             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 962             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 963             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 964             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 965             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 966             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 967             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 968             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 969             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 970
 971             /* Calculate squared distance and things based on it */
 972             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 973             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 974             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 975             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 976
 977             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 978             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 979             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 980
 981             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 982             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 983             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 984             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 985
 986             /* Load parameters for j particles */
 987             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 988             vdwjidx0A        = 2*vdwtype[jnrA+0];
 989
 990             fjx0             = _fjsp_setzero_v2r8();
 991             fjy0             = _fjsp_setzero_v2r8();
 992             fjz0             = _fjsp_setzero_v2r8();
 993
 994             /**************************
 995              * CALCULATE INTERACTIONS *
 996              **************************/
 997
 998             /* Compute parameters for interactions between i and j atoms */
 999             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1000                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1001
1002             /* LENNARD-JONES DISPERSION/REPULSION */
1003
1004             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1005             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1006
1007             fscal            = fvdw;
1008
1009             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1010
1011             /* Update vectorial force */
1012             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1013             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1014             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1015
1016             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1017             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1018             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1025
1026             /* Compute parameters for interactions between i and j atoms */
1027             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1028
1029             /* EWALD ELECTROSTATICS */
1030
1031             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1033             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1034             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1035             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1036
1037             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1038             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1039             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1040
1041             fscal            = felec;
1042
1043             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1044
1045             /* Update vectorial force */
1046             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1047             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1048             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1049
1050             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1051             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1052             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1059
1060             /* Compute parameters for interactions between i and j atoms */
1061             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1062
1063             /* EWALD ELECTROSTATICS */
1064
1065             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1067             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1068             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1069             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1070
1071             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1072             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1073             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1074
1075             fscal            = felec;
1076
1077             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1078
1079             /* Update vectorial force */
1080             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1081             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1082             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1083
1084             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1085             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1086             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1087
1088             /**************************
1089              * CALCULATE INTERACTIONS *
1090              **************************/
1091
1092             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1093
1094             /* Compute parameters for interactions between i and j atoms */
1095             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1096
1097             /* EWALD ELECTROSTATICS */
1098
1099             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1101             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1102             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1103             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1104
1105             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1106             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1107             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1108
1109             fscal            = felec;
1110
1111             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1112
1113             /* Update vectorial force */
1114             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1115             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1116             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1117
1118             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1119             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1120             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1121
1122             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1123
1124             /* Inner loop uses 150 flops */
1125         }
1126
1127         /* End of innermost loop */
1128
1129         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1130                                               f+i_coord_offset,fshift+i_shift_offset);
1131
1132         /* Increment number of inner iterations */
1133         inneriter                  += j_index_end - j_index_start;
1134
1135         /* Outer loop uses 24 flops */
1136     }
1137
1138     /* Increment number of outer iterations */
1139     outeriter        += nri;
1140
1141     /* Update outer/inner flops */
1142
1143     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);
1144 }