src/gromacs/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) 2012,2013,2014, 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,
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  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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      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       itab_tmp;
  99     _fjsp_v2r8       dummy_mask,cutoff_mask;
 100     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 101     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 102     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 103
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 118     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 119     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 127     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 128     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 155                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 156
 157         fix0             = _fjsp_setzero_v2r8();
 158         fiy0             = _fjsp_setzero_v2r8();
 159         fiz0             = _fjsp_setzero_v2r8();
 160         fix1             = _fjsp_setzero_v2r8();
 161         fiy1             = _fjsp_setzero_v2r8();
 162         fiz1             = _fjsp_setzero_v2r8();
 163         fix2             = _fjsp_setzero_v2r8();
 164         fiy2             = _fjsp_setzero_v2r8();
 165         fiz2             = _fjsp_setzero_v2r8();
 166
 167         /* Reset potential sums */
 168         velecsum         = _fjsp_setzero_v2r8();
 169         vvdwsum          = _fjsp_setzero_v2r8();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180
 181             /* load j atom coordinates */
 182             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 187             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 188             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 189             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 190             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 191             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 192             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 193             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 194             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 198             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 199             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 200
 201             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 202             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 203             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 204
 205             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 206             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 207             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 211             vdwjidx0A        = 2*vdwtype[jnrA+0];
 212             vdwjidx0B        = 2*vdwtype[jnrB+0];
 213
 214             fjx0             = _fjsp_setzero_v2r8();
 215             fjy0             = _fjsp_setzero_v2r8();
 216             fjz0             = _fjsp_setzero_v2r8();
 217
 218             /**************************
 219              * CALCULATE INTERACTIONS *
 220              **************************/
 221
 222             /* Compute parameters for interactions between i and j atoms */
 223             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 224             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 225                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 226
 227             /* REACTION-FIELD ELECTROSTATICS */
 228             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 229             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 230
 231             /* LENNARD-JONES DISPERSION/REPULSION */
 232
 233             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 234             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 235             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 236             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 237             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 238
 239             /* Update potential sum for this i atom from the interaction with this j atom. */
 240             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 241             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 242
 243             fscal            = _fjsp_add_v2r8(felec,fvdw);
 244
 245             /* Update vectorial force */
 246             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 247             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 248             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 249
 250             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 251             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 252             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             /* Compute parameters for interactions between i and j atoms */
 259             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 260
 261             /* REACTION-FIELD ELECTROSTATICS */
 262             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 263             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 264
 265             /* Update potential sum for this i atom from the interaction with this j atom. */
 266             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 267
 268             fscal            = felec;
 269
 270             /* Update vectorial force */
 271             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 272             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 273             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 274
 275             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 276             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 277             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 285
 286             /* REACTION-FIELD ELECTROSTATICS */
 287             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 288             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 292
 293             fscal            = felec;
 294
 295             /* Update vectorial force */
 296             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 297             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 298             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 299
 300             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 301             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 302             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 303
 304             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 305
 306             /* Inner loop uses 120 flops */
 307         }
 308
 309         if(jidx<j_index_end)
 310         {
 311
 312             jnrA             = jjnr[jidx];
 313             j_coord_offsetA  = DIM*jnrA;
 314
 315             /* load j atom coordinates */
 316             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 317                                               &jx0,&jy0,&jz0);
 318
 319             /* Calculate displacement vector */
 320             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 321             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 322             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 323             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 324             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 325             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 326             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 327             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 328             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 329
 330             /* Calculate squared distance and things based on it */
 331             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 332             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 333             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 334
 335             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 336             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 337             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 338
 339             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 340             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 341             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 342
 343             /* Load parameters for j particles */
 344             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 345             vdwjidx0A        = 2*vdwtype[jnrA+0];
 346
 347             fjx0             = _fjsp_setzero_v2r8();
 348             fjy0             = _fjsp_setzero_v2r8();
 349             fjz0             = _fjsp_setzero_v2r8();
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             /* Compute parameters for interactions between i and j atoms */
 356             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 357             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 361             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 362
 363             /* LENNARD-JONES DISPERSION/REPULSION */
 364
 365             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 366             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 367             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 368             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 369             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 373             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 374             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 375             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 376
 377             fscal            = _fjsp_add_v2r8(felec,fvdw);
 378
 379             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 380
 381             /* Update vectorial force */
 382             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 383             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 384             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 385
 386             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 387             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 388             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             /* Compute parameters for interactions between i and j atoms */
 395             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 396
 397             /* REACTION-FIELD ELECTROSTATICS */
 398             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 399             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 403             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 404
 405             fscal            = felec;
 406
 407             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 408
 409             /* Update vectorial force */
 410             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 411             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 412             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 413
 414             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 415             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 416             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             /* Compute parameters for interactions between i and j atoms */
 423             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 424
 425             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 427             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 431             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 436
 437             /* Update vectorial force */
 438             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 439             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 440             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 441
 442             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 443             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 444             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 445
 446             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 447
 448             /* Inner loop uses 120 flops */
 449         }
 450
 451         /* End of innermost loop */
 452
 453         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 454                                               f+i_coord_offset,fshift+i_shift_offset);
 455
 456         ggid                        = gid[iidx];
 457         /* Update potential energies */
 458         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 459         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 460
 461         /* Increment number of inner iterations */
 462         inneriter                  += j_index_end - j_index_start;
 463
 464         /* Outer loop uses 20 flops */
 465     }
 466
 467     /* Increment number of outer iterations */
 468     outeriter        += nri;
 469
 470     /* Update outer/inner flops */
 471
 472     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
 473 }
 474 /*
 475  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 476  * Electrostatics interaction: ReactionField
 477  * VdW interaction:            LennardJones
 478  * Geometry:                   Water3-Particle
 479  * Calculate force/pot:        Force
 480  */
 481 void
 482 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 483                     (t_nblist                    * gmx_restrict       nlist,
 484                      rvec                        * gmx_restrict          xx,
 485                      rvec                        * gmx_restrict          ff,
 486                      t_forcerec                  * gmx_restrict          fr,
 487                      t_mdatoms                   * gmx_restrict     mdatoms,
 488                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 489                      t_nrnb                      * gmx_restrict        nrnb)
 490 {
 491     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 492      * just 0 for non-waters.
 493      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 494      * jnr indices corresponding to data put in the four positions in the SIMD register.
 495      */
 496     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 497     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 498     int              jnrA,jnrB;
 499     int              j_coord_offsetA,j_coord_offsetB;
 500     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 501     real             rcutoff_scalar;
 502     real             *shiftvec,*fshift,*x,*f;
 503     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 504     int              vdwioffset0;
 505     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 506     int              vdwioffset1;
 507     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 508     int              vdwioffset2;
 509     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 510     int              vdwjidx0A,vdwjidx0B;
 511     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 512     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 513     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 514     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 515     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 516     real             *charge;
 517     int              nvdwtype;
 518     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 519     int              *vdwtype;
 520     real             *vdwparam;
 521     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 522     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 523     _fjsp_v2r8       itab_tmp;
 524     _fjsp_v2r8       dummy_mask,cutoff_mask;
 525     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 526     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 527     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 528
 529     x                = xx[0];
 530     f                = ff[0];
 531
 532     nri              = nlist->nri;
 533     iinr             = nlist->iinr;
 534     jindex           = nlist->jindex;
 535     jjnr             = nlist->jjnr;
 536     shiftidx         = nlist->shift;
 537     gid              = nlist->gid;
 538     shiftvec         = fr->shift_vec[0];
 539     fshift           = fr->fshift[0];
 540     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 541     charge           = mdatoms->chargeA;
 542     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 543     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 544     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 545     nvdwtype         = fr->ntype;
 546     vdwparam         = fr->nbfp;
 547     vdwtype          = mdatoms->typeA;
 548
 549     /* Setup water-specific parameters */
 550     inr              = nlist->iinr[0];
 551     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 552     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 553     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 554     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 555
 556     /* Avoid stupid compiler warnings */
 557     jnrA = jnrB = 0;
 558     j_coord_offsetA = 0;
 559     j_coord_offsetB = 0;
 560
 561     outeriter        = 0;
 562     inneriter        = 0;
 563
 564     /* Start outer loop over neighborlists */
 565     for(iidx=0; iidx<nri; iidx++)
 566     {
 567         /* Load shift vector for this list */
 568         i_shift_offset   = DIM*shiftidx[iidx];
 569
 570         /* Load limits for loop over neighbors */
 571         j_index_start    = jindex[iidx];
 572         j_index_end      = jindex[iidx+1];
 573
 574         /* Get outer coordinate index */
 575         inr              = iinr[iidx];
 576         i_coord_offset   = DIM*inr;
 577
 578         /* Load i particle coords and add shift vector */
 579         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 580                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 581
 582         fix0             = _fjsp_setzero_v2r8();
 583         fiy0             = _fjsp_setzero_v2r8();
 584         fiz0             = _fjsp_setzero_v2r8();
 585         fix1             = _fjsp_setzero_v2r8();
 586         fiy1             = _fjsp_setzero_v2r8();
 587         fiz1             = _fjsp_setzero_v2r8();
 588         fix2             = _fjsp_setzero_v2r8();
 589         fiy2             = _fjsp_setzero_v2r8();
 590         fiz2             = _fjsp_setzero_v2r8();
 591
 592         /* Start inner kernel loop */
 593         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 594         {
 595
 596             /* Get j neighbor index, and coordinate index */
 597             jnrA             = jjnr[jidx];
 598             jnrB             = jjnr[jidx+1];
 599             j_coord_offsetA  = DIM*jnrA;
 600             j_coord_offsetB  = DIM*jnrB;
 601
 602             /* load j atom coordinates */
 603             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 604                                               &jx0,&jy0,&jz0);
 605
 606             /* Calculate displacement vector */
 607             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 608             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 609             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 610             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 611             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 612             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 613             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 614             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 615             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 616
 617             /* Calculate squared distance and things based on it */
 618             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 619             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 620             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 621
 622             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 623             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 624             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 625
 626             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 627             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 628             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 629
 630             /* Load parameters for j particles */
 631             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 632             vdwjidx0A        = 2*vdwtype[jnrA+0];
 633             vdwjidx0B        = 2*vdwtype[jnrB+0];
 634
 635             fjx0             = _fjsp_setzero_v2r8();
 636             fjy0             = _fjsp_setzero_v2r8();
 637             fjz0             = _fjsp_setzero_v2r8();
 638
 639             /**************************
 640              * CALCULATE INTERACTIONS *
 641              **************************/
 642
 643             /* Compute parameters for interactions between i and j atoms */
 644             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 645             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 646                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 647
 648             /* REACTION-FIELD ELECTROSTATICS */
 649             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 650
 651             /* LENNARD-JONES DISPERSION/REPULSION */
 652
 653             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 654             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 655
 656             fscal            = _fjsp_add_v2r8(felec,fvdw);
 657
 658             /* Update vectorial force */
 659             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 660             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 661             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 662
 663             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 664             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 665             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 666
 667             /**************************
 668              * CALCULATE INTERACTIONS *
 669              **************************/
 670
 671             /* Compute parameters for interactions between i and j atoms */
 672             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 673
 674             /* REACTION-FIELD ELECTROSTATICS */
 675             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 676
 677             fscal            = felec;
 678
 679             /* Update vectorial force */
 680             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 681             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 682             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 683
 684             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 685             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 686             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 687
 688             /**************************
 689              * CALCULATE INTERACTIONS *
 690              **************************/
 691
 692             /* Compute parameters for interactions between i and j atoms */
 693             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 694
 695             /* REACTION-FIELD ELECTROSTATICS */
 696             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 697
 698             fscal            = felec;
 699
 700             /* Update vectorial force */
 701             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 702             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 703             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 704
 705             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 706             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 707             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 708
 709             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 710
 711             /* Inner loop uses 100 flops */
 712         }
 713
 714         if(jidx<j_index_end)
 715         {
 716
 717             jnrA             = jjnr[jidx];
 718             j_coord_offsetA  = DIM*jnrA;
 719
 720             /* load j atom coordinates */
 721             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 722                                               &jx0,&jy0,&jz0);
 723
 724             /* Calculate displacement vector */
 725             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 726             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 727             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 728             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 729             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 730             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 731             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 732             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 733             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 734
 735             /* Calculate squared distance and things based on it */
 736             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 737             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 738             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 739
 740             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 741             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 742             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 743
 744             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 745             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 746             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 747
 748             /* Load parameters for j particles */
 749             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 750             vdwjidx0A        = 2*vdwtype[jnrA+0];
 751
 752             fjx0             = _fjsp_setzero_v2r8();
 753             fjy0             = _fjsp_setzero_v2r8();
 754             fjz0             = _fjsp_setzero_v2r8();
 755
 756             /**************************
 757              * CALCULATE INTERACTIONS *
 758              **************************/
 759
 760             /* Compute parameters for interactions between i and j atoms */
 761             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 762             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 763
 764             /* REACTION-FIELD ELECTROSTATICS */
 765             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 766
 767             /* LENNARD-JONES DISPERSION/REPULSION */
 768
 769             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 770             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 771
 772             fscal            = _fjsp_add_v2r8(felec,fvdw);
 773
 774             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 775
 776             /* Update vectorial force */
 777             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 778             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 779             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 780
 781             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 782             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 783             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             /* Compute parameters for interactions between i and j atoms */
 790             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 791
 792             /* REACTION-FIELD ELECTROSTATICS */
 793             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 794
 795             fscal            = felec;
 796
 797             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 798
 799             /* Update vectorial force */
 800             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 801             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 802             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 803
 804             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 805             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 806             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 807
 808             /**************************
 809              * CALCULATE INTERACTIONS *
 810              **************************/
 811
 812             /* Compute parameters for interactions between i and j atoms */
 813             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 814
 815             /* REACTION-FIELD ELECTROSTATICS */
 816             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 817
 818             fscal            = felec;
 819
 820             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 821
 822             /* Update vectorial force */
 823             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 824             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 825             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 826
 827             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 828             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 829             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 830
 831             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 832
 833             /* Inner loop uses 100 flops */
 834         }
 835
 836         /* End of innermost loop */
 837
 838         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 839                                               f+i_coord_offset,fshift+i_shift_offset);
 840
 841         /* Increment number of inner iterations */
 842         inneriter                  += j_index_end - j_index_start;
 843
 844         /* Outer loop uses 18 flops */
 845     }
 846
 847     /* Increment number of outer iterations */
 848     outeriter        += nri;
 849
 850     /* Update outer/inner flops */
 851
 852     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);
 853 }