src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   6  * others, as listed in the AUTHORS file in the top-level source
   7  * 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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  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
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  24  * If you want to redistribute modifications to GROMACS, please
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwLJ_GeomW3P1_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_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              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  99     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 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->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     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 129     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 130     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 157                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 158
 159         fix0             = _fjsp_setzero_v2r8();
 160         fiy0             = _fjsp_setzero_v2r8();
 161         fiz0             = _fjsp_setzero_v2r8();
 162         fix1             = _fjsp_setzero_v2r8();
 163         fiy1             = _fjsp_setzero_v2r8();
 164         fiz1             = _fjsp_setzero_v2r8();
 165         fix2             = _fjsp_setzero_v2r8();
 166         fiy2             = _fjsp_setzero_v2r8();
 167         fiz2             = _fjsp_setzero_v2r8();
 168
 169         /* Reset potential sums */
 170         velecsum         = _fjsp_setzero_v2r8();
 171         vvdwsum          = _fjsp_setzero_v2r8();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182
 183             /* load j atom coordinates */
 184             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 189             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 190             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 191             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 192             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 193             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 194             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 195             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 196             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 200             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 201             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 202
 203             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 204             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 205             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 206
 207             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 208             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 209             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 213             vdwjidx0A        = 2*vdwtype[jnrA+0];
 214             vdwjidx0B        = 2*vdwtype[jnrB+0];
 215
 216             fjx0             = _fjsp_setzero_v2r8();
 217             fjy0             = _fjsp_setzero_v2r8();
 218             fjz0             = _fjsp_setzero_v2r8();
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             /* Compute parameters for interactions between i and j atoms */
 225             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 226             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 227                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 228
 229             /* REACTION-FIELD ELECTROSTATICS */
 230             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 231             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 232
 233             /* LENNARD-JONES DISPERSION/REPULSION */
 234
 235             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 236             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 237             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 238             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 239             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 240
 241             /* Update potential sum for this i atom from the interaction with this j atom. */
 242             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 243             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 244
 245             fscal            = _fjsp_add_v2r8(felec,fvdw);
 246
 247             /* Update vectorial force */
 248             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 249             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 250             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 251
 252             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 253             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 254             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             /* Compute parameters for interactions between i and j atoms */
 261             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 265             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 266
 267             /* Update potential sum for this i atom from the interaction with this j atom. */
 268             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 269
 270             fscal            = felec;
 271
 272             /* Update vectorial force */
 273             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 274             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 275             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 276
 277             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 278             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 279             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             /* Compute parameters for interactions between i and j atoms */
 286             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 287
 288             /* REACTION-FIELD ELECTROSTATICS */
 289             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 290             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 294
 295             fscal            = felec;
 296
 297             /* Update vectorial force */
 298             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 299             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 300             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 301
 302             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 303             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 304             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 305
 306             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 307
 308             /* Inner loop uses 120 flops */
 309         }
 310
 311         if(jidx<j_index_end)
 312         {
 313
 314             jnrA             = jjnr[jidx];
 315             j_coord_offsetA  = DIM*jnrA;
 316
 317             /* load j atom coordinates */
 318             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 319                                               &jx0,&jy0,&jz0);
 320
 321             /* Calculate displacement vector */
 322             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 323             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 324             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 325             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 326             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 327             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 328             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 329             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 330             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 331
 332             /* Calculate squared distance and things based on it */
 333             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 334             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 335             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 336
 337             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 338             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 339             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 340
 341             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 342             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 343             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 344
 345             /* Load parameters for j particles */
 346             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 347             vdwjidx0A        = 2*vdwtype[jnrA+0];
 348
 349             fjx0             = _fjsp_setzero_v2r8();
 350             fjy0             = _fjsp_setzero_v2r8();
 351             fjz0             = _fjsp_setzero_v2r8();
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* Compute parameters for interactions between i and j atoms */
 358             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 359             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 360
 361             /* REACTION-FIELD ELECTROSTATICS */
 362             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 363             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 364
 365             /* LENNARD-JONES DISPERSION/REPULSION */
 366
 367             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 368             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 369             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 370             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 371             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 375             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 376             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 377             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 378
 379             fscal            = _fjsp_add_v2r8(felec,fvdw);
 380
 381             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 382
 383             /* Update vectorial force */
 384             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 385             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 386             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 387
 388             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 389             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 390             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* Compute parameters for interactions between i and j atoms */
 397             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 398
 399             /* REACTION-FIELD ELECTROSTATICS */
 400             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 401             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 405             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 410
 411             /* Update vectorial force */
 412             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 413             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 414             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 415
 416             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 417             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 418             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* Compute parameters for interactions between i and j atoms */
 425             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 429             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 433             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 434
 435             fscal            = felec;
 436
 437             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 438
 439             /* Update vectorial force */
 440             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 441             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 442             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 443
 444             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 445             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 446             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 447
 448             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 449
 450             /* Inner loop uses 120 flops */
 451         }
 452
 453         /* End of innermost loop */
 454
 455         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 456                                               f+i_coord_offset,fshift+i_shift_offset);
 457
 458         ggid                        = gid[iidx];
 459         /* Update potential energies */
 460         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 461         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 462
 463         /* Increment number of inner iterations */
 464         inneriter                  += j_index_end - j_index_start;
 465
 466         /* Outer loop uses 20 flops */
 467     }
 468
 469     /* Increment number of outer iterations */
 470     outeriter        += nri;
 471
 472     /* Update outer/inner flops */
 473
 474     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
 475 }
 476 /*
 477  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 478  * Electrostatics interaction: ReactionField
 479  * VdW interaction:            LennardJones
 480  * Geometry:                   Water3-Particle
 481  * Calculate force/pot:        Force
 482  */
 483 void
 484 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 485                     (t_nblist * gmx_restrict                nlist,
 486                      rvec * gmx_restrict                    xx,
 487                      rvec * gmx_restrict                    ff,
 488                      t_forcerec * gmx_restrict              fr,
 489                      t_mdatoms * gmx_restrict               mdatoms,
 490                      nb_kernel_data_t * gmx_restrict        kernel_data,
 491                      t_nrnb * gmx_restrict                  nrnb)
 492 {
 493     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 494      * just 0 for non-waters.
 495      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 496      * jnr indices corresponding to data put in the four positions in the SIMD register.
 497      */
 498     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 499     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 500     int              jnrA,jnrB;
 501     int              j_coord_offsetA,j_coord_offsetB;
 502     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 503     real             rcutoff_scalar;
 504     real             *shiftvec,*fshift,*x,*f;
 505     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 506     int              vdwioffset0;
 507     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 508     int              vdwioffset1;
 509     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 510     int              vdwioffset2;
 511     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 512     int              vdwjidx0A,vdwjidx0B;
 513     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 514     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 515     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 516     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 517     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 518     real             *charge;
 519     int              nvdwtype;
 520     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 521     int              *vdwtype;
 522     real             *vdwparam;
 523     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 524     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 525     _fjsp_v2r8       itab_tmp;
 526     _fjsp_v2r8       dummy_mask,cutoff_mask;
 527     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 528     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 529     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 530
 531     x                = xx[0];
 532     f                = ff[0];
 533
 534     nri              = nlist->nri;
 535     iinr             = nlist->iinr;
 536     jindex           = nlist->jindex;
 537     jjnr             = nlist->jjnr;
 538     shiftidx         = nlist->shift;
 539     gid              = nlist->gid;
 540     shiftvec         = fr->shift_vec[0];
 541     fshift           = fr->fshift[0];
 542     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 543     charge           = mdatoms->chargeA;
 544     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 545     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 546     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550
 551     /* Setup water-specific parameters */
 552     inr              = nlist->iinr[0];
 553     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 554     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 555     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 556     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 557
 558     /* Avoid stupid compiler warnings */
 559     jnrA = jnrB = 0;
 560     j_coord_offsetA = 0;
 561     j_coord_offsetB = 0;
 562
 563     outeriter        = 0;
 564     inneriter        = 0;
 565
 566     /* Start outer loop over neighborlists */
 567     for(iidx=0; iidx<nri; iidx++)
 568     {
 569         /* Load shift vector for this list */
 570         i_shift_offset   = DIM*shiftidx[iidx];
 571
 572         /* Load limits for loop over neighbors */
 573         j_index_start    = jindex[iidx];
 574         j_index_end      = jindex[iidx+1];
 575
 576         /* Get outer coordinate index */
 577         inr              = iinr[iidx];
 578         i_coord_offset   = DIM*inr;
 579
 580         /* Load i particle coords and add shift vector */
 581         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 582                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 583
 584         fix0             = _fjsp_setzero_v2r8();
 585         fiy0             = _fjsp_setzero_v2r8();
 586         fiz0             = _fjsp_setzero_v2r8();
 587         fix1             = _fjsp_setzero_v2r8();
 588         fiy1             = _fjsp_setzero_v2r8();
 589         fiz1             = _fjsp_setzero_v2r8();
 590         fix2             = _fjsp_setzero_v2r8();
 591         fiy2             = _fjsp_setzero_v2r8();
 592         fiz2             = _fjsp_setzero_v2r8();
 593
 594         /* Start inner kernel loop */
 595         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 596         {
 597
 598             /* Get j neighbor index, and coordinate index */
 599             jnrA             = jjnr[jidx];
 600             jnrB             = jjnr[jidx+1];
 601             j_coord_offsetA  = DIM*jnrA;
 602             j_coord_offsetB  = DIM*jnrB;
 603
 604             /* load j atom coordinates */
 605             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 606                                               &jx0,&jy0,&jz0);
 607
 608             /* Calculate displacement vector */
 609             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 610             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 611             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 612             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 613             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 614             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 615             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 616             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 617             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 618
 619             /* Calculate squared distance and things based on it */
 620             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 621             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 622             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 623
 624             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 625             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 626             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 627
 628             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 629             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 630             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 631
 632             /* Load parameters for j particles */
 633             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 634             vdwjidx0A        = 2*vdwtype[jnrA+0];
 635             vdwjidx0B        = 2*vdwtype[jnrB+0];
 636
 637             fjx0             = _fjsp_setzero_v2r8();
 638             fjy0             = _fjsp_setzero_v2r8();
 639             fjz0             = _fjsp_setzero_v2r8();
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             /* Compute parameters for interactions between i and j atoms */
 646             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 647             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 648                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 649
 650             /* REACTION-FIELD ELECTROSTATICS */
 651             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 652
 653             /* LENNARD-JONES DISPERSION/REPULSION */
 654
 655             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 656             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 657
 658             fscal            = _fjsp_add_v2r8(felec,fvdw);
 659
 660             /* Update vectorial force */
 661             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 662             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 663             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 664
 665             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 666             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 667             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             /* Compute parameters for interactions between i and j atoms */
 674             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 675
 676             /* REACTION-FIELD ELECTROSTATICS */
 677             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 678
 679             fscal            = felec;
 680
 681             /* Update vectorial force */
 682             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 683             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 684             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 685
 686             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 687             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 688             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             /* Compute parameters for interactions between i and j atoms */
 695             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 696
 697             /* REACTION-FIELD ELECTROSTATICS */
 698             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 699
 700             fscal            = felec;
 701
 702             /* Update vectorial force */
 703             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 704             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 705             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 706
 707             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 708             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 709             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 710
 711             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 712
 713             /* Inner loop uses 100 flops */
 714         }
 715
 716         if(jidx<j_index_end)
 717         {
 718
 719             jnrA             = jjnr[jidx];
 720             j_coord_offsetA  = DIM*jnrA;
 721
 722             /* load j atom coordinates */
 723             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 724                                               &jx0,&jy0,&jz0);
 725
 726             /* Calculate displacement vector */
 727             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 728             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 729             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 730             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 731             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 732             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 733             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 734             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 735             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 736
 737             /* Calculate squared distance and things based on it */
 738             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 739             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 740             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 741
 742             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 743             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 744             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 745
 746             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 747             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 748             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 749
 750             /* Load parameters for j particles */
 751             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 752             vdwjidx0A        = 2*vdwtype[jnrA+0];
 753
 754             fjx0             = _fjsp_setzero_v2r8();
 755             fjy0             = _fjsp_setzero_v2r8();
 756             fjz0             = _fjsp_setzero_v2r8();
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             /* Compute parameters for interactions between i and j atoms */
 763             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 764             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 768
 769             /* LENNARD-JONES DISPERSION/REPULSION */
 770
 771             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 772             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 773
 774             fscal            = _fjsp_add_v2r8(felec,fvdw);
 775
 776             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 777
 778             /* Update vectorial force */
 779             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 780             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 781             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 782
 783             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 784             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 785             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 786
 787             /**************************
 788              * CALCULATE INTERACTIONS *
 789              **************************/
 790
 791             /* Compute parameters for interactions between i and j atoms */
 792             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 793
 794             /* REACTION-FIELD ELECTROSTATICS */
 795             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 796
 797             fscal            = felec;
 798
 799             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 800
 801             /* Update vectorial force */
 802             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 803             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 804             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 805
 806             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 807             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 808             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             /* Compute parameters for interactions between i and j atoms */
 815             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 816
 817             /* REACTION-FIELD ELECTROSTATICS */
 818             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 819
 820             fscal            = felec;
 821
 822             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 823
 824             /* Update vectorial force */
 825             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 826             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 827             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 828
 829             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 830             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 831             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 832
 833             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 834
 835             /* Inner loop uses 100 flops */
 836         }
 837
 838         /* End of innermost loop */
 839
 840         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 841                                               f+i_coord_offset,fshift+i_shift_offset);
 842
 843         /* Increment number of inner iterations */
 844         inneriter                  += j_index_end - j_index_start;
 845
 846         /* Outer loop uses 18 flops */
 847     }
 848
 849     /* Increment number of outer iterations */
 850     outeriter        += nri;
 851
 852     /* Update outer/inner flops */
 853
 854     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);
 855 }