src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  97     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  98     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  99     real             *vftab;
 100     _fjsp_v2r8       itab_tmp;
 101     _fjsp_v2r8       dummy_mask,cutoff_mask;
 102     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 103     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 104     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 120     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 121     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     vftab            = kernel_data->table_vdw->data;
 127     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 132     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 133     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     /* Start outer loop over neighborlists */
 145     for(iidx=0; iidx<nri; iidx++)
 146     {
 147         /* Load shift vector for this list */
 148         i_shift_offset   = DIM*shiftidx[iidx];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 160                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 161
 162         fix0             = _fjsp_setzero_v2r8();
 163         fiy0             = _fjsp_setzero_v2r8();
 164         fiz0             = _fjsp_setzero_v2r8();
 165         fix1             = _fjsp_setzero_v2r8();
 166         fiy1             = _fjsp_setzero_v2r8();
 167         fiz1             = _fjsp_setzero_v2r8();
 168         fix2             = _fjsp_setzero_v2r8();
 169         fiy2             = _fjsp_setzero_v2r8();
 170         fiz2             = _fjsp_setzero_v2r8();
 171
 172         /* Reset potential sums */
 173         velecsum         = _fjsp_setzero_v2r8();
 174         vvdwsum          = _fjsp_setzero_v2r8();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185
 186             /* load j atom coordinates */
 187             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 192             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 193             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 194             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 195             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 196             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 197             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 198             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 199             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 203             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 204             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 205
 206             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 207             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 208             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 209
 210             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 211             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 212             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 213
 214             /* Load parameters for j particles */
 215             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 216             vdwjidx0A        = 2*vdwtype[jnrA+0];
 217             vdwjidx0B        = 2*vdwtype[jnrB+0];
 218
 219             fjx0             = _fjsp_setzero_v2r8();
 220             fjy0             = _fjsp_setzero_v2r8();
 221             fjz0             = _fjsp_setzero_v2r8();
 222
 223             /**************************
 224              * CALCULATE INTERACTIONS *
 225              **************************/
 226
 227             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 231             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 232                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 233
 234             /* Calculate table index by multiplying r with table scale and truncate to integer */
 235             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 236             itab_tmp         = _fjsp_dtox_v2r8(rt);
 237             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 238             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 239             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 240
 241             vfconv.i[0]     *= 8;
 242             vfconv.i[1]     *= 8;
 243
 244             /* REACTION-FIELD ELECTROSTATICS */
 245             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 246             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 247
 248             /* CUBIC SPLINE TABLE DISPERSION */
 249             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 250             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 251             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 252             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 253             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 254             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 255             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 256             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 257             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 258             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 259             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 260
 261             /* CUBIC SPLINE TABLE REPULSION */
 262             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 263             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 264             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 265             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 266             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 267             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 268             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 269             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 270             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 271             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 272             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 273             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 274             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 278             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 279
 280             fscal            = _fjsp_add_v2r8(felec,fvdw);
 281
 282             /* Update vectorial force */
 283             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 284             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 285             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 286
 287             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 288             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 289             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             /* Compute parameters for interactions between i and j atoms */
 296             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 297
 298             /* REACTION-FIELD ELECTROSTATICS */
 299             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 300             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             /* Update vectorial force */
 308             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 309             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 310             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 311
 312             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 313             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 314             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             /* Compute parameters for interactions between i and j atoms */
 321             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 325             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 329
 330             fscal            = felec;
 331
 332             /* Update vectorial force */
 333             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 334             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 335             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 336
 337             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 338             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 339             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 340
 341             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 342
 343             /* Inner loop uses 143 flops */
 344         }
 345
 346         if(jidx<j_index_end)
 347         {
 348
 349             jnrA             = jjnr[jidx];
 350             j_coord_offsetA  = DIM*jnrA;
 351
 352             /* load j atom coordinates */
 353             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 354                                               &jx0,&jy0,&jz0);
 355
 356             /* Calculate displacement vector */
 357             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 358             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 359             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 360             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 361             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 362             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 363             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 364             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 365             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 366
 367             /* Calculate squared distance and things based on it */
 368             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 369             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 370             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 371
 372             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 373             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 374             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 375
 376             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 377             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 378             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 379
 380             /* Load parameters for j particles */
 381             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 382             vdwjidx0A        = 2*vdwtype[jnrA+0];
 383
 384             fjx0             = _fjsp_setzero_v2r8();
 385             fjy0             = _fjsp_setzero_v2r8();
 386             fjz0             = _fjsp_setzero_v2r8();
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 393
 394             /* Compute parameters for interactions between i and j atoms */
 395             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 396             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 397                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 398
 399             /* Calculate table index by multiplying r with table scale and truncate to integer */
 400             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 401             itab_tmp         = _fjsp_dtox_v2r8(rt);
 402             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 403             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 404             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 405
 406             vfconv.i[0]     *= 8;
 407             vfconv.i[1]     *= 8;
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 411             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 412
 413             /* CUBIC SPLINE TABLE DISPERSION */
 414             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 415             F                = _fjsp_setzero_v2r8();
 416             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 417             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 418             H                = _fjsp_setzero_v2r8();
 419             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 420             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 421             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 422             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 423             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 424             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 425
 426             /* CUBIC SPLINE TABLE REPULSION */
 427             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 428             F                = _fjsp_setzero_v2r8();
 429             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 430             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 431             H                = _fjsp_setzero_v2r8();
 432             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 433             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 434             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 435             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 436             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 437             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 438             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 439             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 443             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 444             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 445             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 446
 447             fscal            = _fjsp_add_v2r8(felec,fvdw);
 448
 449             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 450
 451             /* Update vectorial force */
 452             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 453             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 454             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 455
 456             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 457             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 458             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* Compute parameters for interactions between i and j atoms */
 465             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 466
 467             /* REACTION-FIELD ELECTROSTATICS */
 468             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 469             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 470
 471             /* Update potential sum for this i atom from the interaction with this j atom. */
 472             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 473             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 478
 479             /* Update vectorial force */
 480             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 481             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 482             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 483
 484             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 485             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 486             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             /* Compute parameters for interactions between i and j atoms */
 493             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 497             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 501             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 506
 507             /* Update vectorial force */
 508             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 509             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 510             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 511
 512             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 513             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 514             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 515
 516             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 517
 518             /* Inner loop uses 143 flops */
 519         }
 520
 521         /* End of innermost loop */
 522
 523         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 524                                               f+i_coord_offset,fshift+i_shift_offset);
 525
 526         ggid                        = gid[iidx];
 527         /* Update potential energies */
 528         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 529         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 530
 531         /* Increment number of inner iterations */
 532         inneriter                  += j_index_end - j_index_start;
 533
 534         /* Outer loop uses 20 flops */
 535     }
 536
 537     /* Increment number of outer iterations */
 538     outeriter        += nri;
 539
 540     /* Update outer/inner flops */
 541
 542     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
 543 }
 544 /*
 545  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
 546  * Electrostatics interaction: ReactionField
 547  * VdW interaction:            CubicSplineTable
 548  * Geometry:                   Water3-Particle
 549  * Calculate force/pot:        Force
 550  */
 551 void
 552 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
 553                     (t_nblist                    * gmx_restrict       nlist,
 554                      rvec                        * gmx_restrict          xx,
 555                      rvec                        * gmx_restrict          ff,
 556                      struct t_forcerec           * gmx_restrict          fr,
 557                      t_mdatoms                   * gmx_restrict     mdatoms,
 558                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 559                      t_nrnb                      * gmx_restrict        nrnb)
 560 {
 561     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 562      * just 0 for non-waters.
 563      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 564      * jnr indices corresponding to data put in the four positions in the SIMD register.
 565      */
 566     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 567     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 568     int              jnrA,jnrB;
 569     int              j_coord_offsetA,j_coord_offsetB;
 570     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 571     real             rcutoff_scalar;
 572     real             *shiftvec,*fshift,*x,*f;
 573     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 574     int              vdwioffset0;
 575     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 576     int              vdwioffset1;
 577     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 578     int              vdwioffset2;
 579     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 580     int              vdwjidx0A,vdwjidx0B;
 581     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 582     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 583     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 584     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 585     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 586     real             *charge;
 587     int              nvdwtype;
 588     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 589     int              *vdwtype;
 590     real             *vdwparam;
 591     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 592     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 593     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 594     real             *vftab;
 595     _fjsp_v2r8       itab_tmp;
 596     _fjsp_v2r8       dummy_mask,cutoff_mask;
 597     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 598     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 599     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 600
 601     x                = xx[0];
 602     f                = ff[0];
 603
 604     nri              = nlist->nri;
 605     iinr             = nlist->iinr;
 606     jindex           = nlist->jindex;
 607     jjnr             = nlist->jjnr;
 608     shiftidx         = nlist->shift;
 609     gid              = nlist->gid;
 610     shiftvec         = fr->shift_vec[0];
 611     fshift           = fr->fshift[0];
 612     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 613     charge           = mdatoms->chargeA;
 614     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 615     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 616     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 617     nvdwtype         = fr->ntype;
 618     vdwparam         = fr->nbfp;
 619     vdwtype          = mdatoms->typeA;
 620
 621     vftab            = kernel_data->table_vdw->data;
 622     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 623
 624     /* Setup water-specific parameters */
 625     inr              = nlist->iinr[0];
 626     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 627     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 628     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 629     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 630
 631     /* Avoid stupid compiler warnings */
 632     jnrA = jnrB = 0;
 633     j_coord_offsetA = 0;
 634     j_coord_offsetB = 0;
 635
 636     outeriter        = 0;
 637     inneriter        = 0;
 638
 639     /* Start outer loop over neighborlists */
 640     for(iidx=0; iidx<nri; iidx++)
 641     {
 642         /* Load shift vector for this list */
 643         i_shift_offset   = DIM*shiftidx[iidx];
 644
 645         /* Load limits for loop over neighbors */
 646         j_index_start    = jindex[iidx];
 647         j_index_end      = jindex[iidx+1];
 648
 649         /* Get outer coordinate index */
 650         inr              = iinr[iidx];
 651         i_coord_offset   = DIM*inr;
 652
 653         /* Load i particle coords and add shift vector */
 654         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 655                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 656
 657         fix0             = _fjsp_setzero_v2r8();
 658         fiy0             = _fjsp_setzero_v2r8();
 659         fiz0             = _fjsp_setzero_v2r8();
 660         fix1             = _fjsp_setzero_v2r8();
 661         fiy1             = _fjsp_setzero_v2r8();
 662         fiz1             = _fjsp_setzero_v2r8();
 663         fix2             = _fjsp_setzero_v2r8();
 664         fiy2             = _fjsp_setzero_v2r8();
 665         fiz2             = _fjsp_setzero_v2r8();
 666
 667         /* Start inner kernel loop */
 668         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 669         {
 670
 671             /* Get j neighbor index, and coordinate index */
 672             jnrA             = jjnr[jidx];
 673             jnrB             = jjnr[jidx+1];
 674             j_coord_offsetA  = DIM*jnrA;
 675             j_coord_offsetB  = DIM*jnrB;
 676
 677             /* load j atom coordinates */
 678             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 679                                               &jx0,&jy0,&jz0);
 680
 681             /* Calculate displacement vector */
 682             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 683             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 684             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 685             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 686             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 687             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 688             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 689             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 690             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 691
 692             /* Calculate squared distance and things based on it */
 693             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 694             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 695             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 696
 697             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 698             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 699             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 700
 701             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 702             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 703             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 704
 705             /* Load parameters for j particles */
 706             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 707             vdwjidx0A        = 2*vdwtype[jnrA+0];
 708             vdwjidx0B        = 2*vdwtype[jnrB+0];
 709
 710             fjx0             = _fjsp_setzero_v2r8();
 711             fjy0             = _fjsp_setzero_v2r8();
 712             fjz0             = _fjsp_setzero_v2r8();
 713
 714             /**************************
 715              * CALCULATE INTERACTIONS *
 716              **************************/
 717
 718             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 719
 720             /* Compute parameters for interactions between i and j atoms */
 721             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 722             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 723                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 724
 725             /* Calculate table index by multiplying r with table scale and truncate to integer */
 726             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 727             itab_tmp         = _fjsp_dtox_v2r8(rt);
 728             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 729             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 730             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 731
 732             vfconv.i[0]     *= 8;
 733             vfconv.i[1]     *= 8;
 734
 735             /* REACTION-FIELD ELECTROSTATICS */
 736             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 737
 738             /* CUBIC SPLINE TABLE DISPERSION */
 739             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 740             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 741             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 742             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 743             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 744             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 745             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 746             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 747             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 748
 749             /* CUBIC SPLINE TABLE REPULSION */
 750             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 751             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 752             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 753             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 754             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 755             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 756             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 757             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 758             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 759             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 760
 761             fscal            = _fjsp_add_v2r8(felec,fvdw);
 762
 763             /* Update vectorial force */
 764             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 765             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 766             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 767
 768             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 769             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 770             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             /* Compute parameters for interactions between i and j atoms */
 777             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 781
 782             fscal            = felec;
 783
 784             /* Update vectorial force */
 785             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 786             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 787             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 788
 789             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 790             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 791             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             /* Compute parameters for interactions between i and j atoms */
 798             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 799
 800             /* REACTION-FIELD ELECTROSTATICS */
 801             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 802
 803             fscal            = felec;
 804
 805             /* Update vectorial force */
 806             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 807             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 808             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 809
 810             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 811             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 812             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 813
 814             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 815
 816             /* Inner loop uses 120 flops */
 817         }
 818
 819         if(jidx<j_index_end)
 820         {
 821
 822             jnrA             = jjnr[jidx];
 823             j_coord_offsetA  = DIM*jnrA;
 824
 825             /* load j atom coordinates */
 826             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 827                                               &jx0,&jy0,&jz0);
 828
 829             /* Calculate displacement vector */
 830             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 831             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 832             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 833             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 834             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 835             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 836             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 837             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 838             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 839
 840             /* Calculate squared distance and things based on it */
 841             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 842             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 843             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 844
 845             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 846             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 847             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 848
 849             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 850             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 851             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 852
 853             /* Load parameters for j particles */
 854             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 855             vdwjidx0A        = 2*vdwtype[jnrA+0];
 856
 857             fjx0             = _fjsp_setzero_v2r8();
 858             fjy0             = _fjsp_setzero_v2r8();
 859             fjz0             = _fjsp_setzero_v2r8();
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 866
 867             /* Compute parameters for interactions between i and j atoms */
 868             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 869             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 870                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 871
 872             /* Calculate table index by multiplying r with table scale and truncate to integer */
 873             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 874             itab_tmp         = _fjsp_dtox_v2r8(rt);
 875             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 876             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 877             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 878
 879             vfconv.i[0]     *= 8;
 880             vfconv.i[1]     *= 8;
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 884
 885             /* CUBIC SPLINE TABLE DISPERSION */
 886             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 887             F                = _fjsp_setzero_v2r8();
 888             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 889             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 890             H                = _fjsp_setzero_v2r8();
 891             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 892             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 893             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 894             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 895
 896             /* CUBIC SPLINE TABLE REPULSION */
 897             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 898             F                = _fjsp_setzero_v2r8();
 899             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 900             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 901             H                = _fjsp_setzero_v2r8();
 902             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 903             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 904             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 905             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 906             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 907
 908             fscal            = _fjsp_add_v2r8(felec,fvdw);
 909
 910             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 911
 912             /* Update vectorial force */
 913             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 914             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 915             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 916
 917             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 918             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 919             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             /* Compute parameters for interactions between i and j atoms */
 926             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 927
 928             /* REACTION-FIELD ELECTROSTATICS */
 929             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 930
 931             fscal            = felec;
 932
 933             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 934
 935             /* Update vectorial force */
 936             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 937             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 938             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 939
 940             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 941             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 942             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             /* Compute parameters for interactions between i and j atoms */
 949             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 950
 951             /* REACTION-FIELD ELECTROSTATICS */
 952             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 953
 954             fscal            = felec;
 955
 956             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 957
 958             /* Update vectorial force */
 959             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 960             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 961             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 962
 963             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 964             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 965             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 966
 967             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 968
 969             /* Inner loop uses 120 flops */
 970         }
 971
 972         /* End of innermost loop */
 973
 974         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 975                                               f+i_coord_offset,fshift+i_shift_offset);
 976
 977         /* Increment number of inner iterations */
 978         inneriter                  += j_index_end - j_index_start;
 979
 980         /* Outer loop uses 18 flops */
 981     }
 982
 983     /* Increment number of outer iterations */
 984     outeriter        += nri;
 985
 986     /* Update outer/inner flops */
 987
 988     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);
 989 }