src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwLJ_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,
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  17  * Lesser General Public License for more details.
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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_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                      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       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->ic->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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 358                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 362             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 363
 364             /* LENNARD-JONES DISPERSION/REPULSION */
 365
 366             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 367             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 368             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 369             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 370             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 374             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 375             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 376             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 377
 378             fscal            = _fjsp_add_v2r8(felec,fvdw);
 379
 380             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 381
 382             /* Update vectorial force */
 383             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 384             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 385             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 386
 387             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 388             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 389             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             /* Compute parameters for interactions between i and j atoms */
 396             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 397
 398             /* REACTION-FIELD ELECTROSTATICS */
 399             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 400             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 404             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 409
 410             /* Update vectorial force */
 411             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 412             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 413             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 414
 415             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 416             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 417             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 428             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 432             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 437
 438             /* Update vectorial force */
 439             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 440             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 441             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 442
 443             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 444             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 445             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 446
 447             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 448
 449             /* Inner loop uses 120 flops */
 450         }
 451
 452         /* End of innermost loop */
 453
 454         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 455                                               f+i_coord_offset,fshift+i_shift_offset);
 456
 457         ggid                        = gid[iidx];
 458         /* Update potential energies */
 459         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 460         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 461
 462         /* Increment number of inner iterations */
 463         inneriter                  += j_index_end - j_index_start;
 464
 465         /* Outer loop uses 20 flops */
 466     }
 467
 468     /* Increment number of outer iterations */
 469     outeriter        += nri;
 470
 471     /* Update outer/inner flops */
 472
 473     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
 474 }
 475 /*
 476  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 477  * Electrostatics interaction: ReactionField
 478  * VdW interaction:            LennardJones
 479  * Geometry:                   Water3-Particle
 480  * Calculate force/pot:        Force
 481  */
 482 void
 483 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
 484                     (t_nblist                    * gmx_restrict       nlist,
 485                      rvec                        * gmx_restrict          xx,
 486                      rvec                        * gmx_restrict          ff,
 487                      struct t_forcerec           * gmx_restrict          fr,
 488                      t_mdatoms                   * gmx_restrict     mdatoms,
 489                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 490                      t_nrnb                      * gmx_restrict        nrnb)
 491 {
 492     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 493      * just 0 for non-waters.
 494      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 495      * jnr indices corresponding to data put in the four positions in the SIMD register.
 496      */
 497     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 498     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 499     int              jnrA,jnrB;
 500     int              j_coord_offsetA,j_coord_offsetB;
 501     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 502     real             rcutoff_scalar;
 503     real             *shiftvec,*fshift,*x,*f;
 504     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 505     int              vdwioffset0;
 506     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 507     int              vdwioffset1;
 508     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 509     int              vdwioffset2;
 510     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 511     int              vdwjidx0A,vdwjidx0B;
 512     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 513     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 514     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 515     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 516     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 517     real             *charge;
 518     int              nvdwtype;
 519     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 520     int              *vdwtype;
 521     real             *vdwparam;
 522     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 523     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 524     _fjsp_v2r8       itab_tmp;
 525     _fjsp_v2r8       dummy_mask,cutoff_mask;
 526     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 527     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 528     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 529
 530     x                = xx[0];
 531     f                = ff[0];
 532
 533     nri              = nlist->nri;
 534     iinr             = nlist->iinr;
 535     jindex           = nlist->jindex;
 536     jjnr             = nlist->jjnr;
 537     shiftidx         = nlist->shift;
 538     gid              = nlist->gid;
 539     shiftvec         = fr->shift_vec[0];
 540     fshift           = fr->fshift[0];
 541     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 542     charge           = mdatoms->chargeA;
 543     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 544     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 545     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 546     nvdwtype         = fr->ntype;
 547     vdwparam         = fr->nbfp;
 548     vdwtype          = mdatoms->typeA;
 549
 550     /* Setup water-specific parameters */
 551     inr              = nlist->iinr[0];
 552     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 553     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 554     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 555     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 556
 557     /* Avoid stupid compiler warnings */
 558     jnrA = jnrB = 0;
 559     j_coord_offsetA = 0;
 560     j_coord_offsetB = 0;
 561
 562     outeriter        = 0;
 563     inneriter        = 0;
 564
 565     /* Start outer loop over neighborlists */
 566     for(iidx=0; iidx<nri; iidx++)
 567     {
 568         /* Load shift vector for this list */
 569         i_shift_offset   = DIM*shiftidx[iidx];
 570
 571         /* Load limits for loop over neighbors */
 572         j_index_start    = jindex[iidx];
 573         j_index_end      = jindex[iidx+1];
 574
 575         /* Get outer coordinate index */
 576         inr              = iinr[iidx];
 577         i_coord_offset   = DIM*inr;
 578
 579         /* Load i particle coords and add shift vector */
 580         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 581                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 582
 583         fix0             = _fjsp_setzero_v2r8();
 584         fiy0             = _fjsp_setzero_v2r8();
 585         fiz0             = _fjsp_setzero_v2r8();
 586         fix1             = _fjsp_setzero_v2r8();
 587         fiy1             = _fjsp_setzero_v2r8();
 588         fiz1             = _fjsp_setzero_v2r8();
 589         fix2             = _fjsp_setzero_v2r8();
 590         fiy2             = _fjsp_setzero_v2r8();
 591         fiz2             = _fjsp_setzero_v2r8();
 592
 593         /* Start inner kernel loop */
 594         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 595         {
 596
 597             /* Get j neighbor index, and coordinate index */
 598             jnrA             = jjnr[jidx];
 599             jnrB             = jjnr[jidx+1];
 600             j_coord_offsetA  = DIM*jnrA;
 601             j_coord_offsetB  = DIM*jnrB;
 602
 603             /* load j atom coordinates */
 604             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 605                                               &jx0,&jy0,&jz0);
 606
 607             /* Calculate displacement vector */
 608             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 609             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 610             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 611             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 612             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 613             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 614             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 615             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 616             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 617
 618             /* Calculate squared distance and things based on it */
 619             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 620             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 621             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 622
 623             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 624             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 625             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 626
 627             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 628             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 629             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 630
 631             /* Load parameters for j particles */
 632             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 633             vdwjidx0A        = 2*vdwtype[jnrA+0];
 634             vdwjidx0B        = 2*vdwtype[jnrB+0];
 635
 636             fjx0             = _fjsp_setzero_v2r8();
 637             fjy0             = _fjsp_setzero_v2r8();
 638             fjz0             = _fjsp_setzero_v2r8();
 639
 640             /**************************
 641              * CALCULATE INTERACTIONS *
 642              **************************/
 643
 644             /* Compute parameters for interactions between i and j atoms */
 645             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 646             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 647                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 648
 649             /* REACTION-FIELD ELECTROSTATICS */
 650             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 651
 652             /* LENNARD-JONES DISPERSION/REPULSION */
 653
 654             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 655             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 656
 657             fscal            = _fjsp_add_v2r8(felec,fvdw);
 658
 659             /* Update vectorial force */
 660             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 661             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 662             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 663
 664             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 665             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 666             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 667
 668             /**************************
 669              * CALCULATE INTERACTIONS *
 670              **************************/
 671
 672             /* Compute parameters for interactions between i and j atoms */
 673             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 674
 675             /* REACTION-FIELD ELECTROSTATICS */
 676             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 677
 678             fscal            = felec;
 679
 680             /* Update vectorial force */
 681             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 682             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 683             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 684
 685             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 686             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 687             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 688
 689             /**************************
 690              * CALCULATE INTERACTIONS *
 691              **************************/
 692
 693             /* Compute parameters for interactions between i and j atoms */
 694             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 695
 696             /* REACTION-FIELD ELECTROSTATICS */
 697             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 698
 699             fscal            = felec;
 700
 701             /* Update vectorial force */
 702             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 703             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 704             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 705
 706             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 707             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 708             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 709
 710             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 711
 712             /* Inner loop uses 100 flops */
 713         }
 714
 715         if(jidx<j_index_end)
 716         {
 717
 718             jnrA             = jjnr[jidx];
 719             j_coord_offsetA  = DIM*jnrA;
 720
 721             /* load j atom coordinates */
 722             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 723                                               &jx0,&jy0,&jz0);
 724
 725             /* Calculate displacement vector */
 726             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 727             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 728             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 729             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 730             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 731             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 732             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 733             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 734             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 735
 736             /* Calculate squared distance and things based on it */
 737             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 738             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 739             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 740
 741             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 742             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 743             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 744
 745             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 746             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 747             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 748
 749             /* Load parameters for j particles */
 750             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 751             vdwjidx0A        = 2*vdwtype[jnrA+0];
 752
 753             fjx0             = _fjsp_setzero_v2r8();
 754             fjy0             = _fjsp_setzero_v2r8();
 755             fjz0             = _fjsp_setzero_v2r8();
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             /* Compute parameters for interactions between i and j atoms */
 762             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 763             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 764                                          vdwparam+vdwioffset0+vdwjidx0B,&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 }