src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwNone_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            None
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwNone_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_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              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     _fjsp_v2r8       itab_tmp;
  95     _fjsp_v2r8       dummy_mask,cutoff_mask;
  96     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  97     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  98     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  99
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 114     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 115     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 116
 117     /* Setup water-specific parameters */
 118     inr              = nlist->iinr[0];
 119     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 120     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 121     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127
 128     outeriter        = 0;
 129     inneriter        = 0;
 130
 131     /* Start outer loop over neighborlists */
 132     for(iidx=0; iidx<nri; iidx++)
 133     {
 134         /* Load shift vector for this list */
 135         i_shift_offset   = DIM*shiftidx[iidx];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 147                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 148
 149         fix0             = _fjsp_setzero_v2r8();
 150         fiy0             = _fjsp_setzero_v2r8();
 151         fiz0             = _fjsp_setzero_v2r8();
 152         fix1             = _fjsp_setzero_v2r8();
 153         fiy1             = _fjsp_setzero_v2r8();
 154         fiz1             = _fjsp_setzero_v2r8();
 155         fix2             = _fjsp_setzero_v2r8();
 156         fiy2             = _fjsp_setzero_v2r8();
 157         fiz2             = _fjsp_setzero_v2r8();
 158
 159         /* Reset potential sums */
 160         velecsum         = _fjsp_setzero_v2r8();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             j_coord_offsetA  = DIM*jnrA;
 170             j_coord_offsetB  = DIM*jnrB;
 171
 172             /* load j atom coordinates */
 173             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 174                                               &jx0,&jy0,&jz0);
 175
 176             /* Calculate displacement vector */
 177             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 178             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 179             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 180             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 181             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 182             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 183             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 184             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 185             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 189             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 190             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 191
 192             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 193             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 194             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 195
 196             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 197             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 198             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 199
 200             /* Load parameters for j particles */
 201             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 202
 203             fjx0             = _fjsp_setzero_v2r8();
 204             fjy0             = _fjsp_setzero_v2r8();
 205             fjz0             = _fjsp_setzero_v2r8();
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             /* Compute parameters for interactions between i and j atoms */
 212             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 213
 214             /* REACTION-FIELD ELECTROSTATICS */
 215             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 216             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 217
 218             /* Update potential sum for this i atom from the interaction with this j atom. */
 219             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 220
 221             fscal            = felec;
 222
 223             /* Update vectorial force */
 224             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 225             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 226             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 227
 228             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 229             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 230             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             /* Compute parameters for interactions between i and j atoms */
 237             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 238
 239             /* REACTION-FIELD ELECTROSTATICS */
 240             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 241             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 242
 243             /* Update potential sum for this i atom from the interaction with this j atom. */
 244             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 245
 246             fscal            = felec;
 247
 248             /* Update vectorial force */
 249             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 250             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 251             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 252
 253             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 254             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 255             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             /* Compute parameters for interactions between i and j atoms */
 262             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 263
 264             /* REACTION-FIELD ELECTROSTATICS */
 265             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 266             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 267
 268             /* Update potential sum for this i atom from the interaction with this j atom. */
 269             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 270
 271             fscal            = felec;
 272
 273             /* Update vectorial force */
 274             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 275             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 276             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 277
 278             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 279             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 280             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 281
 282             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 283
 284             /* Inner loop uses 108 flops */
 285         }
 286
 287         if(jidx<j_index_end)
 288         {
 289
 290             jnrA             = jjnr[jidx];
 291             j_coord_offsetA  = DIM*jnrA;
 292
 293             /* load j atom coordinates */
 294             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 295                                               &jx0,&jy0,&jz0);
 296
 297             /* Calculate displacement vector */
 298             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 299             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 300             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 301             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 302             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 303             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 304             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 305             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 306             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 307
 308             /* Calculate squared distance and things based on it */
 309             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 310             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 311             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 312
 313             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 314             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 315             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 316
 317             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 318             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 319             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 320
 321             /* Load parameters for j particles */
 322             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 323
 324             fjx0             = _fjsp_setzero_v2r8();
 325             fjy0             = _fjsp_setzero_v2r8();
 326             fjz0             = _fjsp_setzero_v2r8();
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             /* Compute parameters for interactions between i and j atoms */
 333             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 334
 335             /* REACTION-FIELD ELECTROSTATICS */
 336             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 337             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 338
 339             /* Update potential sum for this i atom from the interaction with this j atom. */
 340             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 341             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 342
 343             fscal            = felec;
 344
 345             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 346
 347             /* Update vectorial force */
 348             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 349             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 350             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 351
 352             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 353             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 354             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 362
 363             /* REACTION-FIELD ELECTROSTATICS */
 364             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 365             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 366
 367             /* Update potential sum for this i atom from the interaction with this j atom. */
 368             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 369             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 374
 375             /* Update vectorial force */
 376             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 377             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 378             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 379
 380             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 381             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 382             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             /* Compute parameters for interactions between i and j atoms */
 389             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 390
 391             /* REACTION-FIELD ELECTROSTATICS */
 392             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 393             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 397             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 402
 403             /* Update vectorial force */
 404             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 405             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 406             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 407
 408             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 409             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 410             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 411
 412             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 413
 414             /* Inner loop uses 108 flops */
 415         }
 416
 417         /* End of innermost loop */
 418
 419         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 420                                               f+i_coord_offset,fshift+i_shift_offset);
 421
 422         ggid                        = gid[iidx];
 423         /* Update potential energies */
 424         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 425
 426         /* Increment number of inner iterations */
 427         inneriter                  += j_index_end - j_index_start;
 428
 429         /* Outer loop uses 19 flops */
 430     }
 431
 432     /* Increment number of outer iterations */
 433     outeriter        += nri;
 434
 435     /* Update outer/inner flops */
 436
 437     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*108);
 438 }
 439 /*
 440  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 441  * Electrostatics interaction: ReactionField
 442  * VdW interaction:            None
 443  * Geometry:                   Water3-Particle
 444  * Calculate force/pot:        Force
 445  */
 446 void
 447 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 448                     (t_nblist                    * gmx_restrict       nlist,
 449                      rvec                        * gmx_restrict          xx,
 450                      rvec                        * gmx_restrict          ff,
 451                      t_forcerec                  * gmx_restrict          fr,
 452                      t_mdatoms                   * gmx_restrict     mdatoms,
 453                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 454                      t_nrnb                      * gmx_restrict        nrnb)
 455 {
 456     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 457      * just 0 for non-waters.
 458      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 459      * jnr indices corresponding to data put in the four positions in the SIMD register.
 460      */
 461     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 462     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 463     int              jnrA,jnrB;
 464     int              j_coord_offsetA,j_coord_offsetB;
 465     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 466     real             rcutoff_scalar;
 467     real             *shiftvec,*fshift,*x,*f;
 468     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 469     int              vdwioffset0;
 470     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 471     int              vdwioffset1;
 472     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 473     int              vdwioffset2;
 474     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 475     int              vdwjidx0A,vdwjidx0B;
 476     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 477     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 478     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 479     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 480     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 481     real             *charge;
 482     _fjsp_v2r8       itab_tmp;
 483     _fjsp_v2r8       dummy_mask,cutoff_mask;
 484     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 485     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 486     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 487
 488     x                = xx[0];
 489     f                = ff[0];
 490
 491     nri              = nlist->nri;
 492     iinr             = nlist->iinr;
 493     jindex           = nlist->jindex;
 494     jjnr             = nlist->jjnr;
 495     shiftidx         = nlist->shift;
 496     gid              = nlist->gid;
 497     shiftvec         = fr->shift_vec[0];
 498     fshift           = fr->fshift[0];
 499     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 500     charge           = mdatoms->chargeA;
 501     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 502     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 503     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 504
 505     /* Setup water-specific parameters */
 506     inr              = nlist->iinr[0];
 507     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 508     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 509     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 510
 511     /* Avoid stupid compiler warnings */
 512     jnrA = jnrB = 0;
 513     j_coord_offsetA = 0;
 514     j_coord_offsetB = 0;
 515
 516     outeriter        = 0;
 517     inneriter        = 0;
 518
 519     /* Start outer loop over neighborlists */
 520     for(iidx=0; iidx<nri; iidx++)
 521     {
 522         /* Load shift vector for this list */
 523         i_shift_offset   = DIM*shiftidx[iidx];
 524
 525         /* Load limits for loop over neighbors */
 526         j_index_start    = jindex[iidx];
 527         j_index_end      = jindex[iidx+1];
 528
 529         /* Get outer coordinate index */
 530         inr              = iinr[iidx];
 531         i_coord_offset   = DIM*inr;
 532
 533         /* Load i particle coords and add shift vector */
 534         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 535                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 536
 537         fix0             = _fjsp_setzero_v2r8();
 538         fiy0             = _fjsp_setzero_v2r8();
 539         fiz0             = _fjsp_setzero_v2r8();
 540         fix1             = _fjsp_setzero_v2r8();
 541         fiy1             = _fjsp_setzero_v2r8();
 542         fiz1             = _fjsp_setzero_v2r8();
 543         fix2             = _fjsp_setzero_v2r8();
 544         fiy2             = _fjsp_setzero_v2r8();
 545         fiz2             = _fjsp_setzero_v2r8();
 546
 547         /* Start inner kernel loop */
 548         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 549         {
 550
 551             /* Get j neighbor index, and coordinate index */
 552             jnrA             = jjnr[jidx];
 553             jnrB             = jjnr[jidx+1];
 554             j_coord_offsetA  = DIM*jnrA;
 555             j_coord_offsetB  = DIM*jnrB;
 556
 557             /* load j atom coordinates */
 558             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 559                                               &jx0,&jy0,&jz0);
 560
 561             /* Calculate displacement vector */
 562             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 563             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 564             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 565             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 566             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 567             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 568             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 569             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 570             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 571
 572             /* Calculate squared distance and things based on it */
 573             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 574             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 575             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 576
 577             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 578             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 579             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 580
 581             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 582             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 583             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 584
 585             /* Load parameters for j particles */
 586             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 587
 588             fjx0             = _fjsp_setzero_v2r8();
 589             fjy0             = _fjsp_setzero_v2r8();
 590             fjz0             = _fjsp_setzero_v2r8();
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             /* Compute parameters for interactions between i and j atoms */
 597             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 598
 599             /* REACTION-FIELD ELECTROSTATICS */
 600             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 601
 602             fscal            = felec;
 603
 604             /* Update vectorial force */
 605             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 606             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 607             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 608
 609             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 610             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 611             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             /* Compute parameters for interactions between i and j atoms */
 618             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 619
 620             /* REACTION-FIELD ELECTROSTATICS */
 621             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 622
 623             fscal            = felec;
 624
 625             /* Update vectorial force */
 626             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 627             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 628             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 629
 630             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 631             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 632             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 633
 634             /**************************
 635              * CALCULATE INTERACTIONS *
 636              **************************/
 637
 638             /* Compute parameters for interactions between i and j atoms */
 639             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 640
 641             /* REACTION-FIELD ELECTROSTATICS */
 642             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 643
 644             fscal            = felec;
 645
 646             /* Update vectorial force */
 647             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 648             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 649             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 650
 651             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 652             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 653             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 654
 655             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 656
 657             /* Inner loop uses 93 flops */
 658         }
 659
 660         if(jidx<j_index_end)
 661         {
 662
 663             jnrA             = jjnr[jidx];
 664             j_coord_offsetA  = DIM*jnrA;
 665
 666             /* load j atom coordinates */
 667             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 668                                               &jx0,&jy0,&jz0);
 669
 670             /* Calculate displacement vector */
 671             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 672             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 673             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 674             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 675             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 676             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 677             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 678             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 679             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 680
 681             /* Calculate squared distance and things based on it */
 682             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 683             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 684             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 685
 686             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 687             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 688             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 689
 690             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 691             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 692             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 693
 694             /* Load parameters for j particles */
 695             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 696
 697             fjx0             = _fjsp_setzero_v2r8();
 698             fjy0             = _fjsp_setzero_v2r8();
 699             fjz0             = _fjsp_setzero_v2r8();
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             /* Compute parameters for interactions between i and j atoms */
 706             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 707
 708             /* REACTION-FIELD ELECTROSTATICS */
 709             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 710
 711             fscal            = felec;
 712
 713             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 714
 715             /* Update vectorial force */
 716             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 717             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 718             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 719
 720             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 721             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 722             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* Compute parameters for interactions between i and j atoms */
 729             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 730
 731             /* REACTION-FIELD ELECTROSTATICS */
 732             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 733
 734             fscal            = felec;
 735
 736             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 737
 738             /* Update vectorial force */
 739             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 740             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 741             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 742
 743             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 744             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 745             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 746
 747             /**************************
 748              * CALCULATE INTERACTIONS *
 749              **************************/
 750
 751             /* Compute parameters for interactions between i and j atoms */
 752             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 753
 754             /* REACTION-FIELD ELECTROSTATICS */
 755             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 756
 757             fscal            = felec;
 758
 759             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 760
 761             /* Update vectorial force */
 762             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 763             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 764             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 765
 766             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 767             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 768             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 769
 770             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 771
 772             /* Inner loop uses 93 flops */
 773         }
 774
 775         /* End of innermost loop */
 776
 777         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 778                                               f+i_coord_offset,fshift+i_shift_offset);
 779
 780         /* Increment number of inner iterations */
 781         inneriter                  += j_index_end - j_index_start;
 782
 783         /* Outer loop uses 18 flops */
 784     }
 785
 786     /* Increment number of outer iterations */
 787     outeriter        += nri;
 788
 789     /* Update outer/inner flops */
 790
 791     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*93);
 792 }