src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_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,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  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_ElecRFCut_VdwNone_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwNone_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     _fjsp_v2r8       itab_tmp;
  93     _fjsp_v2r8       dummy_mask,cutoff_mask;
  94     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  95     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  96     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  97
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 110     charge           = mdatoms->chargeA;
 111     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 112     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 113     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 118     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 119     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff_scalar   = fr->rcoulomb;
 123     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 124     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 150                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 151
 152         fix0             = _fjsp_setzero_v2r8();
 153         fiy0             = _fjsp_setzero_v2r8();
 154         fiz0             = _fjsp_setzero_v2r8();
 155         fix1             = _fjsp_setzero_v2r8();
 156         fiy1             = _fjsp_setzero_v2r8();
 157         fiz1             = _fjsp_setzero_v2r8();
 158         fix2             = _fjsp_setzero_v2r8();
 159         fiy2             = _fjsp_setzero_v2r8();
 160         fiz2             = _fjsp_setzero_v2r8();
 161
 162         /* Reset potential sums */
 163         velecsum         = _fjsp_setzero_v2r8();
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 167         {
 168
 169             /* Get j neighbor index, and coordinate index */
 170             jnrA             = jjnr[jidx];
 171             jnrB             = jjnr[jidx+1];
 172             j_coord_offsetA  = DIM*jnrA;
 173             j_coord_offsetB  = DIM*jnrB;
 174
 175             /* load j atom coordinates */
 176             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 177                                               &jx0,&jy0,&jz0);
 178
 179             /* Calculate displacement vector */
 180             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 181             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 182             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 183             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 184             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 185             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 186             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 187             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 188             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 192             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 193             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 194
 195             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 196             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 197             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 198
 199             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 200             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 201             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 202
 203             /* Load parameters for j particles */
 204             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 205
 206             fjx0             = _fjsp_setzero_v2r8();
 207             fjy0             = _fjsp_setzero_v2r8();
 208             fjz0             = _fjsp_setzero_v2r8();
 209
 210             /**************************
 211              * CALCULATE INTERACTIONS *
 212              **************************/
 213
 214             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 215             {
 216
 217             /* Compute parameters for interactions between i and j atoms */
 218             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 219
 220             /* REACTION-FIELD ELECTROSTATICS */
 221             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 222             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 223
 224             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 225
 226             /* Update potential sum for this i atom from the interaction with this j atom. */
 227             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 228             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 229
 230             fscal            = felec;
 231
 232             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 233
 234             /* Update vectorial force */
 235             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 236             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 237             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 238
 239             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 240             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 241             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 242
 243             }
 244
 245             /**************************
 246              * CALCULATE INTERACTIONS *
 247              **************************/
 248
 249             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 250             {
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 254
 255             /* REACTION-FIELD ELECTROSTATICS */
 256             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 257             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 258
 259             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 263             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 264
 265             fscal            = felec;
 266
 267             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 268
 269             /* Update vectorial force */
 270             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 271             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 272             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 273
 274             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 275             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 276             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 277
 278             }
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 285             {
 286
 287             /* Compute parameters for interactions between i and j atoms */
 288             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 289
 290             /* REACTION-FIELD ELECTROSTATICS */
 291             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 292             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 293
 294             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 298             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 299
 300             fscal            = felec;
 301
 302             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 303
 304             /* Update vectorial force */
 305             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 306             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 307             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 308
 309             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 310             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 311             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 312
 313             }
 314
 315             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 316
 317             /* Inner loop uses 120 flops */
 318         }
 319
 320         if(jidx<j_index_end)
 321         {
 322
 323             jnrA             = jjnr[jidx];
 324             j_coord_offsetA  = DIM*jnrA;
 325
 326             /* load j atom coordinates */
 327             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 328                                               &jx0,&jy0,&jz0);
 329
 330             /* Calculate displacement vector */
 331             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 332             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 333             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 334             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 335             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 336             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 337             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 338             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 339             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 340
 341             /* Calculate squared distance and things based on it */
 342             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 343             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 344             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 345
 346             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 347             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 348             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 349
 350             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 351             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 352             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 353
 354             /* Load parameters for j particles */
 355             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 356
 357             fjx0             = _fjsp_setzero_v2r8();
 358             fjy0             = _fjsp_setzero_v2r8();
 359             fjz0             = _fjsp_setzero_v2r8();
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 366             {
 367
 368             /* Compute parameters for interactions between i and j atoms */
 369             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 370
 371             /* REACTION-FIELD ELECTROSTATICS */
 372             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 373             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 374
 375             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 379             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 380             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 385
 386             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 387
 388             /* Update vectorial force */
 389             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 390             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 391             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 392
 393             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 394             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 395             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 396
 397             }
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 404             {
 405
 406             /* Compute parameters for interactions between i and j atoms */
 407             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 411             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 412
 413             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 417             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 418             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 423
 424             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 425
 426             /* Update vectorial force */
 427             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 428             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 429             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 430
 431             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 432             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 433             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 434
 435             }
 436
 437             /**************************
 438              * CALCULATE INTERACTIONS *
 439              **************************/
 440
 441             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 442             {
 443
 444             /* Compute parameters for interactions between i and j atoms */
 445             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 446
 447             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 449             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 450
 451             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 455             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 456             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 461
 462             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 463
 464             /* Update vectorial force */
 465             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 466             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 467             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 468
 469             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 470             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 471             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 472
 473             }
 474
 475             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 476
 477             /* Inner loop uses 120 flops */
 478         }
 479
 480         /* End of innermost loop */
 481
 482         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 483                                               f+i_coord_offset,fshift+i_shift_offset);
 484
 485         ggid                        = gid[iidx];
 486         /* Update potential energies */
 487         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 488
 489         /* Increment number of inner iterations */
 490         inneriter                  += j_index_end - j_index_start;
 491
 492         /* Outer loop uses 19 flops */
 493     }
 494
 495     /* Increment number of outer iterations */
 496     outeriter        += nri;
 497
 498     /* Update outer/inner flops */
 499
 500     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*120);
 501 }
 502 /*
 503  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 504  * Electrostatics interaction: ReactionField
 505  * VdW interaction:            None
 506  * Geometry:                   Water3-Particle
 507  * Calculate force/pot:        Force
 508  */
 509 void
 510 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 511                     (t_nblist                    * gmx_restrict       nlist,
 512                      rvec                        * gmx_restrict          xx,
 513                      rvec                        * gmx_restrict          ff,
 514                      t_forcerec                  * gmx_restrict          fr,
 515                      t_mdatoms                   * gmx_restrict     mdatoms,
 516                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 517                      t_nrnb                      * gmx_restrict        nrnb)
 518 {
 519     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 520      * just 0 for non-waters.
 521      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 522      * jnr indices corresponding to data put in the four positions in the SIMD register.
 523      */
 524     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 525     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 526     int              jnrA,jnrB;
 527     int              j_coord_offsetA,j_coord_offsetB;
 528     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 529     real             rcutoff_scalar;
 530     real             *shiftvec,*fshift,*x,*f;
 531     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 532     int              vdwioffset0;
 533     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 534     int              vdwioffset1;
 535     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 536     int              vdwioffset2;
 537     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 538     int              vdwjidx0A,vdwjidx0B;
 539     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 540     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 541     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 542     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 543     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 544     real             *charge;
 545     _fjsp_v2r8       itab_tmp;
 546     _fjsp_v2r8       dummy_mask,cutoff_mask;
 547     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 548     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 549     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 550
 551     x                = xx[0];
 552     f                = ff[0];
 553
 554     nri              = nlist->nri;
 555     iinr             = nlist->iinr;
 556     jindex           = nlist->jindex;
 557     jjnr             = nlist->jjnr;
 558     shiftidx         = nlist->shift;
 559     gid              = nlist->gid;
 560     shiftvec         = fr->shift_vec[0];
 561     fshift           = fr->fshift[0];
 562     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 563     charge           = mdatoms->chargeA;
 564     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 565     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 566     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 567
 568     /* Setup water-specific parameters */
 569     inr              = nlist->iinr[0];
 570     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 571     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 572     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 573
 574     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 575     rcutoff_scalar   = fr->rcoulomb;
 576     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 577     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 578
 579     /* Avoid stupid compiler warnings */
 580     jnrA = jnrB = 0;
 581     j_coord_offsetA = 0;
 582     j_coord_offsetB = 0;
 583
 584     outeriter        = 0;
 585     inneriter        = 0;
 586
 587     /* Start outer loop over neighborlists */
 588     for(iidx=0; iidx<nri; iidx++)
 589     {
 590         /* Load shift vector for this list */
 591         i_shift_offset   = DIM*shiftidx[iidx];
 592
 593         /* Load limits for loop over neighbors */
 594         j_index_start    = jindex[iidx];
 595         j_index_end      = jindex[iidx+1];
 596
 597         /* Get outer coordinate index */
 598         inr              = iinr[iidx];
 599         i_coord_offset   = DIM*inr;
 600
 601         /* Load i particle coords and add shift vector */
 602         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 603                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 604
 605         fix0             = _fjsp_setzero_v2r8();
 606         fiy0             = _fjsp_setzero_v2r8();
 607         fiz0             = _fjsp_setzero_v2r8();
 608         fix1             = _fjsp_setzero_v2r8();
 609         fiy1             = _fjsp_setzero_v2r8();
 610         fiz1             = _fjsp_setzero_v2r8();
 611         fix2             = _fjsp_setzero_v2r8();
 612         fiy2             = _fjsp_setzero_v2r8();
 613         fiz2             = _fjsp_setzero_v2r8();
 614
 615         /* Start inner kernel loop */
 616         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 617         {
 618
 619             /* Get j neighbor index, and coordinate index */
 620             jnrA             = jjnr[jidx];
 621             jnrB             = jjnr[jidx+1];
 622             j_coord_offsetA  = DIM*jnrA;
 623             j_coord_offsetB  = DIM*jnrB;
 624
 625             /* load j atom coordinates */
 626             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 627                                               &jx0,&jy0,&jz0);
 628
 629             /* Calculate displacement vector */
 630             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 631             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 632             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 633             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 634             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 635             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 636             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 637             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 638             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 639
 640             /* Calculate squared distance and things based on it */
 641             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 642             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 643             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 644
 645             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 646             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 647             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 648
 649             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 650             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 651             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 652
 653             /* Load parameters for j particles */
 654             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 655
 656             fjx0             = _fjsp_setzero_v2r8();
 657             fjy0             = _fjsp_setzero_v2r8();
 658             fjz0             = _fjsp_setzero_v2r8();
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 665             {
 666
 667             /* Compute parameters for interactions between i and j atoms */
 668             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 669
 670             /* REACTION-FIELD ELECTROSTATICS */
 671             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 672
 673             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 674
 675             fscal            = felec;
 676
 677             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 678
 679             /* Update vectorial force */
 680             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 681             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 682             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 683
 684             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 685             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 686             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 687
 688             }
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 695             {
 696
 697             /* Compute parameters for interactions between i and j atoms */
 698             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 699
 700             /* REACTION-FIELD ELECTROSTATICS */
 701             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 702
 703             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 704
 705             fscal            = felec;
 706
 707             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 708
 709             /* Update vectorial force */
 710             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 711             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 712             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 713
 714             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 715             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 716             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 717
 718             }
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 725             {
 726
 727             /* Compute parameters for interactions between i and j atoms */
 728             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 729
 730             /* REACTION-FIELD ELECTROSTATICS */
 731             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 732
 733             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 734
 735             fscal            = felec;
 736
 737             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 738
 739             /* Update vectorial force */
 740             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 741             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 742             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 743
 744             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 745             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 746             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 747
 748             }
 749
 750             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 751
 752             /* Inner loop uses 102 flops */
 753         }
 754
 755         if(jidx<j_index_end)
 756         {
 757
 758             jnrA             = jjnr[jidx];
 759             j_coord_offsetA  = DIM*jnrA;
 760
 761             /* load j atom coordinates */
 762             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 763                                               &jx0,&jy0,&jz0);
 764
 765             /* Calculate displacement vector */
 766             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 767             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 768             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 769             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 770             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 771             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 772             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 773             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 774             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 775
 776             /* Calculate squared distance and things based on it */
 777             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 778             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 779             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 780
 781             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 782             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 783             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 784
 785             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 786             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 787             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 788
 789             /* Load parameters for j particles */
 790             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 791
 792             fjx0             = _fjsp_setzero_v2r8();
 793             fjy0             = _fjsp_setzero_v2r8();
 794             fjz0             = _fjsp_setzero_v2r8();
 795
 796             /**************************
 797              * CALCULATE INTERACTIONS *
 798              **************************/
 799
 800             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 801             {
 802
 803             /* Compute parameters for interactions between i and j atoms */
 804             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 805
 806             /* REACTION-FIELD ELECTROSTATICS */
 807             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 808
 809             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 810
 811             fscal            = felec;
 812
 813             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 814
 815             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 816
 817             /* Update vectorial force */
 818             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 819             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 820             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 821
 822             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 823             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 824             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 825
 826             }
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 833             {
 834
 835             /* Compute parameters for interactions between i and j atoms */
 836             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 837
 838             /* REACTION-FIELD ELECTROSTATICS */
 839             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 840
 841             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 842
 843             fscal            = felec;
 844
 845             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 846
 847             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 848
 849             /* Update vectorial force */
 850             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 851             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 852             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 853
 854             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 855             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 856             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 857
 858             }
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 865             {
 866
 867             /* Compute parameters for interactions between i and j atoms */
 868             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 872
 873             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 874
 875             fscal            = felec;
 876
 877             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 878
 879             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 880
 881             /* Update vectorial force */
 882             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 883             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 884             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 885
 886             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 887             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 888             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 889
 890             }
 891
 892             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 893
 894             /* Inner loop uses 102 flops */
 895         }
 896
 897         /* End of innermost loop */
 898
 899         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 900                                               f+i_coord_offset,fshift+i_shift_offset);
 901
 902         /* Increment number of inner iterations */
 903         inneriter                  += j_index_end - j_index_start;
 904
 905         /* Outer loop uses 18 flops */
 906     }
 907
 908     /* Increment number of outer iterations */
 909     outeriter        += nri;
 910
 911     /* Update outer/inner flops */
 912
 913     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*102);
 914 }