src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwCSTab_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/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwCSTab_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       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 104     real             *vftab;
 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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 125     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 126     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     vftab            = kernel_data->table_vdw->data;
 132     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 137     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 138     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 139     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 166
 167         fix0             = _fjsp_setzero_v2r8();
 168         fiy0             = _fjsp_setzero_v2r8();
 169         fiz0             = _fjsp_setzero_v2r8();
 170         fix1             = _fjsp_setzero_v2r8();
 171         fiy1             = _fjsp_setzero_v2r8();
 172         fiz1             = _fjsp_setzero_v2r8();
 173         fix2             = _fjsp_setzero_v2r8();
 174         fiy2             = _fjsp_setzero_v2r8();
 175         fiz2             = _fjsp_setzero_v2r8();
 176         fix3             = _fjsp_setzero_v2r8();
 177         fiy3             = _fjsp_setzero_v2r8();
 178         fiz3             = _fjsp_setzero_v2r8();
 179
 180         /* Reset potential sums */
 181         velecsum         = _fjsp_setzero_v2r8();
 182         vvdwsum          = _fjsp_setzero_v2r8();
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 186         {
 187
 188             /* Get j neighbor index, and coordinate index */
 189             jnrA             = jjnr[jidx];
 190             jnrB             = jjnr[jidx+1];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193
 194             /* load j atom coordinates */
 195             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                               &jx0,&jy0,&jz0);
 197
 198             /* Calculate displacement vector */
 199             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 200             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 201             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 202             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 203             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 204             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 205             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 206             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 207             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 208             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 209             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 210             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 214             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 215             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 216             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 217
 218             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 219             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 220             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 221             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 222
 223             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 224             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 225             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 226
 227             /* Load parameters for j particles */
 228             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 229             vdwjidx0A        = 2*vdwtype[jnrA+0];
 230             vdwjidx0B        = 2*vdwtype[jnrB+0];
 231
 232             fjx0             = _fjsp_setzero_v2r8();
 233             fjy0             = _fjsp_setzero_v2r8();
 234             fjz0             = _fjsp_setzero_v2r8();
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 241
 242             /* Compute parameters for interactions between i and j atoms */
 243             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 244                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 245
 246             /* Calculate table index by multiplying r with table scale and truncate to integer */
 247             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 248             itab_tmp         = _fjsp_dtox_v2r8(rt);
 249             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 250             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 251             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 252
 253             vfconv.i[0]     *= 8;
 254             vfconv.i[1]     *= 8;
 255
 256             /* CUBIC SPLINE TABLE DISPERSION */
 257             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 258             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 259             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 260             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 261             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 262             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 263             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 264             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 265             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 266             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 267             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 268
 269             /* CUBIC SPLINE TABLE REPULSION */
 270             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 271             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 272             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 273             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 274             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 275             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 276             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 277             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 278             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 279             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 280             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 281             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 282             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 283
 284             /* Update potential sum for this i atom from the interaction with this j atom. */
 285             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 286
 287             fscal            = fvdw;
 288
 289             /* Update vectorial force */
 290             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 291             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 292             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 293
 294             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 295             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 296             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             /* Compute parameters for interactions between i and j atoms */
 303             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 304
 305             /* REACTION-FIELD ELECTROSTATICS */
 306             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 307             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 308
 309             /* Update potential sum for this i atom from the interaction with this j atom. */
 310             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 311
 312             fscal            = felec;
 313
 314             /* Update vectorial force */
 315             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 316             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 317             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 318
 319             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 320             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 321             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 322
 323             /**************************
 324              * CALCULATE INTERACTIONS *
 325              **************************/
 326
 327             /* Compute parameters for interactions between i and j atoms */
 328             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 332             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 333
 334             /* Update potential sum for this i atom from the interaction with this j atom. */
 335             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 336
 337             fscal            = felec;
 338
 339             /* Update vectorial force */
 340             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 341             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 342             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 343
 344             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 345             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 346             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             /* Compute parameters for interactions between i and j atoms */
 353             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 357             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 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             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 366             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 367             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 368
 369             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 370             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 371             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 372
 373             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 374
 375             /* Inner loop uses 167 flops */
 376         }
 377
 378         if(jidx<j_index_end)
 379         {
 380
 381             jnrA             = jjnr[jidx];
 382             j_coord_offsetA  = DIM*jnrA;
 383
 384             /* load j atom coordinates */
 385             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 386                                               &jx0,&jy0,&jz0);
 387
 388             /* Calculate displacement vector */
 389             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 390             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 391             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 392             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 393             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 394             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 395             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 396             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 397             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 398             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 399             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 400             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 401
 402             /* Calculate squared distance and things based on it */
 403             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 404             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 405             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 406             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 407
 408             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 409             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 410             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 411             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 412
 413             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 414             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 415             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 416
 417             /* Load parameters for j particles */
 418             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 419             vdwjidx0A        = 2*vdwtype[jnrA+0];
 420
 421             fjx0             = _fjsp_setzero_v2r8();
 422             fjy0             = _fjsp_setzero_v2r8();
 423             fjz0             = _fjsp_setzero_v2r8();
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 430
 431             /* Compute parameters for interactions between i and j atoms */
 432             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 433
 434             /* Calculate table index by multiplying r with table scale and truncate to integer */
 435             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 436             itab_tmp         = _fjsp_dtox_v2r8(rt);
 437             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 438             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 439             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 440
 441             vfconv.i[0]     *= 8;
 442             vfconv.i[1]     *= 8;
 443
 444             /* CUBIC SPLINE TABLE DISPERSION */
 445             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 446             F                = _fjsp_setzero_v2r8();
 447             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 448             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 449             H                = _fjsp_setzero_v2r8();
 450             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 451             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 452             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 453             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 454             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 455             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 456
 457             /* CUBIC SPLINE TABLE REPULSION */
 458             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 459             F                = _fjsp_setzero_v2r8();
 460             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 461             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 462             H                = _fjsp_setzero_v2r8();
 463             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 464             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 465             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 466             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 467             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 468             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 469             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 470             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 474             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 475
 476             fscal            = fvdw;
 477
 478             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 479
 480             /* Update vectorial force */
 481             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 482             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 483             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 484
 485             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 486             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 487             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 495
 496             /* REACTION-FIELD ELECTROSTATICS */
 497             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 498             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 499
 500             /* Update potential sum for this i atom from the interaction with this j atom. */
 501             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 502             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 503
 504             fscal            = felec;
 505
 506             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 507
 508             /* Update vectorial force */
 509             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 510             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 511             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 512
 513             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 514             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 515             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             /* Compute parameters for interactions between i and j atoms */
 522             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 523
 524             /* REACTION-FIELD ELECTROSTATICS */
 525             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 526             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 527
 528             /* Update potential sum for this i atom from the interaction with this j atom. */
 529             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 530             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 531
 532             fscal            = felec;
 533
 534             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 535
 536             /* Update vectorial force */
 537             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 538             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 539             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 540
 541             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 542             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 543             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             /* Compute parameters for interactions between i and j atoms */
 550             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 551
 552             /* REACTION-FIELD ELECTROSTATICS */
 553             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 554             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 555
 556             /* Update potential sum for this i atom from the interaction with this j atom. */
 557             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 558             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 563
 564             /* Update vectorial force */
 565             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 566             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 567             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 568
 569             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 570             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 571             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 572
 573             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 574
 575             /* Inner loop uses 167 flops */
 576         }
 577
 578         /* End of innermost loop */
 579
 580         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 581                                               f+i_coord_offset,fshift+i_shift_offset);
 582
 583         ggid                        = gid[iidx];
 584         /* Update potential energies */
 585         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 586         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 587
 588         /* Increment number of inner iterations */
 589         inneriter                  += j_index_end - j_index_start;
 590
 591         /* Outer loop uses 26 flops */
 592     }
 593
 594     /* Increment number of outer iterations */
 595     outeriter        += nri;
 596
 597     /* Update outer/inner flops */
 598
 599     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*167);
 600 }
 601 /*
 602  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 603  * Electrostatics interaction: ReactionField
 604  * VdW interaction:            CubicSplineTable
 605  * Geometry:                   Water4-Particle
 606  * Calculate force/pot:        Force
 607  */
 608 void
 609 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 610                     (t_nblist                    * gmx_restrict       nlist,
 611                      rvec                        * gmx_restrict          xx,
 612                      rvec                        * gmx_restrict          ff,
 613                      t_forcerec                  * gmx_restrict          fr,
 614                      t_mdatoms                   * gmx_restrict     mdatoms,
 615                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 616                      t_nrnb                      * gmx_restrict        nrnb)
 617 {
 618     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 619      * just 0 for non-waters.
 620      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 621      * jnr indices corresponding to data put in the four positions in the SIMD register.
 622      */
 623     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 624     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 625     int              jnrA,jnrB;
 626     int              j_coord_offsetA,j_coord_offsetB;
 627     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 628     real             rcutoff_scalar;
 629     real             *shiftvec,*fshift,*x,*f;
 630     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 631     int              vdwioffset0;
 632     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 633     int              vdwioffset1;
 634     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 635     int              vdwioffset2;
 636     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 637     int              vdwioffset3;
 638     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 639     int              vdwjidx0A,vdwjidx0B;
 640     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 641     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 642     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 643     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 644     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 645     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 646     real             *charge;
 647     int              nvdwtype;
 648     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 649     int              *vdwtype;
 650     real             *vdwparam;
 651     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 652     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 653     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 654     real             *vftab;
 655     _fjsp_v2r8       itab_tmp;
 656     _fjsp_v2r8       dummy_mask,cutoff_mask;
 657     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 658     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 659     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 660
 661     x                = xx[0];
 662     f                = ff[0];
 663
 664     nri              = nlist->nri;
 665     iinr             = nlist->iinr;
 666     jindex           = nlist->jindex;
 667     jjnr             = nlist->jjnr;
 668     shiftidx         = nlist->shift;
 669     gid              = nlist->gid;
 670     shiftvec         = fr->shift_vec[0];
 671     fshift           = fr->fshift[0];
 672     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 673     charge           = mdatoms->chargeA;
 674     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 675     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 676     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 677     nvdwtype         = fr->ntype;
 678     vdwparam         = fr->nbfp;
 679     vdwtype          = mdatoms->typeA;
 680
 681     vftab            = kernel_data->table_vdw->data;
 682     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 683
 684     /* Setup water-specific parameters */
 685     inr              = nlist->iinr[0];
 686     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 687     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 688     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 689     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 690
 691     /* Avoid stupid compiler warnings */
 692     jnrA = jnrB = 0;
 693     j_coord_offsetA = 0;
 694     j_coord_offsetB = 0;
 695
 696     outeriter        = 0;
 697     inneriter        = 0;
 698
 699     /* Start outer loop over neighborlists */
 700     for(iidx=0; iidx<nri; iidx++)
 701     {
 702         /* Load shift vector for this list */
 703         i_shift_offset   = DIM*shiftidx[iidx];
 704
 705         /* Load limits for loop over neighbors */
 706         j_index_start    = jindex[iidx];
 707         j_index_end      = jindex[iidx+1];
 708
 709         /* Get outer coordinate index */
 710         inr              = iinr[iidx];
 711         i_coord_offset   = DIM*inr;
 712
 713         /* Load i particle coords and add shift vector */
 714         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 715                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 716
 717         fix0             = _fjsp_setzero_v2r8();
 718         fiy0             = _fjsp_setzero_v2r8();
 719         fiz0             = _fjsp_setzero_v2r8();
 720         fix1             = _fjsp_setzero_v2r8();
 721         fiy1             = _fjsp_setzero_v2r8();
 722         fiz1             = _fjsp_setzero_v2r8();
 723         fix2             = _fjsp_setzero_v2r8();
 724         fiy2             = _fjsp_setzero_v2r8();
 725         fiz2             = _fjsp_setzero_v2r8();
 726         fix3             = _fjsp_setzero_v2r8();
 727         fiy3             = _fjsp_setzero_v2r8();
 728         fiz3             = _fjsp_setzero_v2r8();
 729
 730         /* Start inner kernel loop */
 731         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 732         {
 733
 734             /* Get j neighbor index, and coordinate index */
 735             jnrA             = jjnr[jidx];
 736             jnrB             = jjnr[jidx+1];
 737             j_coord_offsetA  = DIM*jnrA;
 738             j_coord_offsetB  = DIM*jnrB;
 739
 740             /* load j atom coordinates */
 741             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 742                                               &jx0,&jy0,&jz0);
 743
 744             /* Calculate displacement vector */
 745             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 746             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 747             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 748             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 749             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 750             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 751             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 752             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 753             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 754             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 755             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 756             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 757
 758             /* Calculate squared distance and things based on it */
 759             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 760             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 761             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 762             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 763
 764             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 765             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 766             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 767             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 768
 769             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 770             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 771             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 772
 773             /* Load parameters for j particles */
 774             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 775             vdwjidx0A        = 2*vdwtype[jnrA+0];
 776             vdwjidx0B        = 2*vdwtype[jnrB+0];
 777
 778             fjx0             = _fjsp_setzero_v2r8();
 779             fjy0             = _fjsp_setzero_v2r8();
 780             fjz0             = _fjsp_setzero_v2r8();
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 787
 788             /* Compute parameters for interactions between i and j atoms */
 789             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 790                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 791
 792             /* Calculate table index by multiplying r with table scale and truncate to integer */
 793             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 794             itab_tmp         = _fjsp_dtox_v2r8(rt);
 795             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 796             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 797             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 798
 799             vfconv.i[0]     *= 8;
 800             vfconv.i[1]     *= 8;
 801
 802             /* CUBIC SPLINE TABLE DISPERSION */
 803             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 804             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 805             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 806             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 807             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 808             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 809             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 810             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 811             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 812
 813             /* CUBIC SPLINE TABLE REPULSION */
 814             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 815             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 816             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 817             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 818             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 819             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 820             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 821             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 822             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 823             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 824
 825             fscal            = fvdw;
 826
 827             /* Update vectorial force */
 828             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 829             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 830             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 831
 832             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 833             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 834             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             /* Compute parameters for interactions between i and j atoms */
 841             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 842
 843             /* REACTION-FIELD ELECTROSTATICS */
 844             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 845
 846             fscal            = felec;
 847
 848             /* Update vectorial force */
 849             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 850             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 851             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 852
 853             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 854             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 855             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             /* Compute parameters for interactions between i and j atoms */
 862             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 863
 864             /* REACTION-FIELD ELECTROSTATICS */
 865             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 866
 867             fscal            = felec;
 868
 869             /* Update vectorial force */
 870             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 871             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 872             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 873
 874             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 875             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 876             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             /* Compute parameters for interactions between i and j atoms */
 883             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 884
 885             /* REACTION-FIELD ELECTROSTATICS */
 886             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 887
 888             fscal            = felec;
 889
 890             /* Update vectorial force */
 891             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 892             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 893             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 894
 895             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 896             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 897             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 898
 899             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 900
 901             /* Inner loop uses 144 flops */
 902         }
 903
 904         if(jidx<j_index_end)
 905         {
 906
 907             jnrA             = jjnr[jidx];
 908             j_coord_offsetA  = DIM*jnrA;
 909
 910             /* load j atom coordinates */
 911             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 912                                               &jx0,&jy0,&jz0);
 913
 914             /* Calculate displacement vector */
 915             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 916             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 917             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 918             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 919             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 920             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 921             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 922             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 923             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 924             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 925             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 926             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 927
 928             /* Calculate squared distance and things based on it */
 929             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 930             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 931             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 932             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 933
 934             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 935             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 936             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 937             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 938
 939             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 940             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 941             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 942
 943             /* Load parameters for j particles */
 944             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 945             vdwjidx0A        = 2*vdwtype[jnrA+0];
 946
 947             fjx0             = _fjsp_setzero_v2r8();
 948             fjy0             = _fjsp_setzero_v2r8();
 949             fjz0             = _fjsp_setzero_v2r8();
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 959
 960             /* Calculate table index by multiplying r with table scale and truncate to integer */
 961             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 962             itab_tmp         = _fjsp_dtox_v2r8(rt);
 963             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 964             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 965             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 966
 967             vfconv.i[0]     *= 8;
 968             vfconv.i[1]     *= 8;
 969
 970             /* CUBIC SPLINE TABLE DISPERSION */
 971             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 972             F                = _fjsp_setzero_v2r8();
 973             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 974             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 975             H                = _fjsp_setzero_v2r8();
 976             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 977             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 978             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 979             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 980
 981             /* CUBIC SPLINE TABLE REPULSION */
 982             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 983             F                = _fjsp_setzero_v2r8();
 984             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 985             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 986             H                = _fjsp_setzero_v2r8();
 987             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 988             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 989             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 990             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 991             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 992
 993             fscal            = fvdw;
 994
 995             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 996
 997             /* Update vectorial force */
 998             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 999             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1000             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1001
1002             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1003             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1004             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1005
1006             /**************************
1007              * CALCULATE INTERACTIONS *
1008              **************************/
1009
1010             /* Compute parameters for interactions between i and j atoms */
1011             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1012
1013             /* REACTION-FIELD ELECTROSTATICS */
1014             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1015
1016             fscal            = felec;
1017
1018             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1019
1020             /* Update vectorial force */
1021             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1022             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1023             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1024
1025             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1026             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1027             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1028
1029             /**************************
1030              * CALCULATE INTERACTIONS *
1031              **************************/
1032
1033             /* Compute parameters for interactions between i and j atoms */
1034             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1038
1039             fscal            = felec;
1040
1041             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1042
1043             /* Update vectorial force */
1044             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1045             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1046             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1047
1048             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1049             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1050             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             /* Compute parameters for interactions between i and j atoms */
1057             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1058
1059             /* REACTION-FIELD ELECTROSTATICS */
1060             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
1061
1062             fscal            = felec;
1063
1064             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1065
1066             /* Update vectorial force */
1067             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1068             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1069             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1070
1071             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1072             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1073             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1074
1075             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1076
1077             /* Inner loop uses 144 flops */
1078         }
1079
1080         /* End of innermost loop */
1081
1082         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1083                                               f+i_coord_offset,fshift+i_shift_offset);
1084
1085         /* Increment number of inner iterations */
1086         inneriter                  += j_index_end - j_index_start;
1087
1088         /* Outer loop uses 24 flops */
1089     }
1090
1091     /* Increment number of outer iterations */
1092     outeriter        += nri;
1093
1094     /* Update outer/inner flops */
1095
1096     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*144);
1097 }