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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_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_ElecRFCut_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     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 124     rcutoff_scalar   = fr->rcoulomb;
 125     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 126     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 127
 128     /* Avoid stupid compiler warnings */
 129     jnrA = jnrB = 0;
 130     j_coord_offsetA = 0;
 131     j_coord_offsetB = 0;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     /* Start outer loop over neighborlists */
 137     for(iidx=0; iidx<nri; iidx++)
 138     {
 139         /* Load shift vector for this list */
 140         i_shift_offset   = DIM*shiftidx[iidx];
 141
 142         /* Load limits for loop over neighbors */
 143         j_index_start    = jindex[iidx];
 144         j_index_end      = jindex[iidx+1];
 145
 146         /* Get outer coordinate index */
 147         inr              = iinr[iidx];
 148         i_coord_offset   = DIM*inr;
 149
 150         /* Load i particle coords and add shift vector */
 151         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 152                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 153
 154         fix0             = _fjsp_setzero_v2r8();
 155         fiy0             = _fjsp_setzero_v2r8();
 156         fiz0             = _fjsp_setzero_v2r8();
 157         fix1             = _fjsp_setzero_v2r8();
 158         fiy1             = _fjsp_setzero_v2r8();
 159         fiz1             = _fjsp_setzero_v2r8();
 160         fix2             = _fjsp_setzero_v2r8();
 161         fiy2             = _fjsp_setzero_v2r8();
 162         fiz2             = _fjsp_setzero_v2r8();
 163
 164         /* Reset potential sums */
 165         velecsum         = _fjsp_setzero_v2r8();
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 169         {
 170
 171             /* Get j neighbor index, and coordinate index */
 172             jnrA             = jjnr[jidx];
 173             jnrB             = jjnr[jidx+1];
 174             j_coord_offsetA  = DIM*jnrA;
 175             j_coord_offsetB  = DIM*jnrB;
 176
 177             /* load j atom coordinates */
 178             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 183             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 184             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 185             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 186             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 187             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 188             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 189             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 190             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 194             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 195             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 196
 197             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 198             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 199             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 200
 201             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 202             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 203             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 204
 205             /* Load parameters for j particles */
 206             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 207
 208             fjx0             = _fjsp_setzero_v2r8();
 209             fjy0             = _fjsp_setzero_v2r8();
 210             fjz0             = _fjsp_setzero_v2r8();
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 217             {
 218
 219             /* Compute parameters for interactions between i and j atoms */
 220             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 221
 222             /* REACTION-FIELD ELECTROSTATICS */
 223             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 224             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 225
 226             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 227
 228             /* Update potential sum for this i atom from the interaction with this j atom. */
 229             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 230             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 231
 232             fscal            = felec;
 233
 234             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 235
 236             /* Update vectorial force */
 237             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 238             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 239             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 240
 241             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 242             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 243             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 244
 245             }
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 252             {
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 256
 257             /* REACTION-FIELD ELECTROSTATICS */
 258             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 259             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 260
 261             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 262
 263             /* Update potential sum for this i atom from the interaction with this j atom. */
 264             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 265             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 266
 267             fscal            = felec;
 268
 269             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 270
 271             /* Update vectorial force */
 272             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 273             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 274             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 275
 276             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 277             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 278             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 279
 280             }
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 287             {
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 291
 292             /* REACTION-FIELD ELECTROSTATICS */
 293             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 294             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 295
 296             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 297
 298             /* Update potential sum for this i atom from the interaction with this j atom. */
 299             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 300             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 301
 302             fscal            = felec;
 303
 304             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 305
 306             /* Update vectorial force */
 307             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 308             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 309             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 310
 311             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 312             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 313             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 314
 315             }
 316
 317             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 318
 319             /* Inner loop uses 120 flops */
 320         }
 321
 322         if(jidx<j_index_end)
 323         {
 324
 325             jnrA             = jjnr[jidx];
 326             j_coord_offsetA  = DIM*jnrA;
 327
 328             /* load j atom coordinates */
 329             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 330                                               &jx0,&jy0,&jz0);
 331
 332             /* Calculate displacement vector */
 333             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 334             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 335             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 336             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 337             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 338             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 339             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 340             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 341             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 342
 343             /* Calculate squared distance and things based on it */
 344             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 345             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 346             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 347
 348             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 349             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 350             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 351
 352             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 353             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 354             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 355
 356             /* Load parameters for j particles */
 357             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 358
 359             fjx0             = _fjsp_setzero_v2r8();
 360             fjy0             = _fjsp_setzero_v2r8();
 361             fjz0             = _fjsp_setzero_v2r8();
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 368             {
 369
 370             /* Compute parameters for interactions between i and j atoms */
 371             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 375             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 376
 377             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 381             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 382             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 387
 388             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 389
 390             /* Update vectorial force */
 391             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 392             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 393             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 394
 395             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 396             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 397             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 398
 399             }
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 406             {
 407
 408             /* Compute parameters for interactions between i and j atoms */
 409             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 413             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 414
 415             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 419             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 420             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 421
 422             fscal            = felec;
 423
 424             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 425
 426             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 427
 428             /* Update vectorial force */
 429             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 430             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 431             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 432
 433             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 434             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 435             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 436
 437             }
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 444             {
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 451             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 452
 453             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 457             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 458             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 463
 464             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 465
 466             /* Update vectorial force */
 467             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 468             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 469             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 470
 471             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 472             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 473             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 474
 475             }
 476
 477             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 478
 479             /* Inner loop uses 120 flops */
 480         }
 481
 482         /* End of innermost loop */
 483
 484         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 485                                               f+i_coord_offset,fshift+i_shift_offset);
 486
 487         ggid                        = gid[iidx];
 488         /* Update potential energies */
 489         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 490
 491         /* Increment number of inner iterations */
 492         inneriter                  += j_index_end - j_index_start;
 493
 494         /* Outer loop uses 19 flops */
 495     }
 496
 497     /* Increment number of outer iterations */
 498     outeriter        += nri;
 499
 500     /* Update outer/inner flops */
 501
 502     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*120);
 503 }
 504 /*
 505  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 506  * Electrostatics interaction: ReactionField
 507  * VdW interaction:            None
 508  * Geometry:                   Water3-Particle
 509  * Calculate force/pot:        Force
 510  */
 511 void
 512 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 513                     (t_nblist                    * gmx_restrict       nlist,
 514                      rvec                        * gmx_restrict          xx,
 515                      rvec                        * gmx_restrict          ff,
 516                      t_forcerec                  * gmx_restrict          fr,
 517                      t_mdatoms                   * gmx_restrict     mdatoms,
 518                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 519                      t_nrnb                      * gmx_restrict        nrnb)
 520 {
 521     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 522      * just 0 for non-waters.
 523      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 524      * jnr indices corresponding to data put in the four positions in the SIMD register.
 525      */
 526     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 527     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 528     int              jnrA,jnrB;
 529     int              j_coord_offsetA,j_coord_offsetB;
 530     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 531     real             rcutoff_scalar;
 532     real             *shiftvec,*fshift,*x,*f;
 533     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 534     int              vdwioffset0;
 535     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 536     int              vdwioffset1;
 537     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 538     int              vdwioffset2;
 539     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 540     int              vdwjidx0A,vdwjidx0B;
 541     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 542     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 543     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 544     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 545     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 546     real             *charge;
 547     _fjsp_v2r8       itab_tmp;
 548     _fjsp_v2r8       dummy_mask,cutoff_mask;
 549     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 550     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 551     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 552
 553     x                = xx[0];
 554     f                = ff[0];
 555
 556     nri              = nlist->nri;
 557     iinr             = nlist->iinr;
 558     jindex           = nlist->jindex;
 559     jjnr             = nlist->jjnr;
 560     shiftidx         = nlist->shift;
 561     gid              = nlist->gid;
 562     shiftvec         = fr->shift_vec[0];
 563     fshift           = fr->fshift[0];
 564     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 565     charge           = mdatoms->chargeA;
 566     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 567     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 568     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 569
 570     /* Setup water-specific parameters */
 571     inr              = nlist->iinr[0];
 572     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 573     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 574     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 575
 576     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 577     rcutoff_scalar   = fr->rcoulomb;
 578     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 579     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 580
 581     /* Avoid stupid compiler warnings */
 582     jnrA = jnrB = 0;
 583     j_coord_offsetA = 0;
 584     j_coord_offsetB = 0;
 585
 586     outeriter        = 0;
 587     inneriter        = 0;
 588
 589     /* Start outer loop over neighborlists */
 590     for(iidx=0; iidx<nri; iidx++)
 591     {
 592         /* Load shift vector for this list */
 593         i_shift_offset   = DIM*shiftidx[iidx];
 594
 595         /* Load limits for loop over neighbors */
 596         j_index_start    = jindex[iidx];
 597         j_index_end      = jindex[iidx+1];
 598
 599         /* Get outer coordinate index */
 600         inr              = iinr[iidx];
 601         i_coord_offset   = DIM*inr;
 602
 603         /* Load i particle coords and add shift vector */
 604         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 605                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 606
 607         fix0             = _fjsp_setzero_v2r8();
 608         fiy0             = _fjsp_setzero_v2r8();
 609         fiz0             = _fjsp_setzero_v2r8();
 610         fix1             = _fjsp_setzero_v2r8();
 611         fiy1             = _fjsp_setzero_v2r8();
 612         fiz1             = _fjsp_setzero_v2r8();
 613         fix2             = _fjsp_setzero_v2r8();
 614         fiy2             = _fjsp_setzero_v2r8();
 615         fiz2             = _fjsp_setzero_v2r8();
 616
 617         /* Start inner kernel loop */
 618         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 619         {
 620
 621             /* Get j neighbor index, and coordinate index */
 622             jnrA             = jjnr[jidx];
 623             jnrB             = jjnr[jidx+1];
 624             j_coord_offsetA  = DIM*jnrA;
 625             j_coord_offsetB  = DIM*jnrB;
 626
 627             /* load j atom coordinates */
 628             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 629                                               &jx0,&jy0,&jz0);
 630
 631             /* Calculate displacement vector */
 632             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 633             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 634             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 635             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 636             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 637             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 638             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 639             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 640             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 641
 642             /* Calculate squared distance and things based on it */
 643             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 644             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 645             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 646
 647             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 648             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 649             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 650
 651             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 652             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 653             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 654
 655             /* Load parameters for j particles */
 656             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 657
 658             fjx0             = _fjsp_setzero_v2r8();
 659             fjy0             = _fjsp_setzero_v2r8();
 660             fjz0             = _fjsp_setzero_v2r8();
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 667             {
 668
 669             /* Compute parameters for interactions between i and j atoms */
 670             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 671
 672             /* REACTION-FIELD ELECTROSTATICS */
 673             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 674
 675             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 676
 677             fscal            = felec;
 678
 679             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 680
 681             /* Update vectorial force */
 682             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 683             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 684             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 685
 686             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 687             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 688             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 689
 690             }
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 697             {
 698
 699             /* Compute parameters for interactions between i and j atoms */
 700             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 701
 702             /* REACTION-FIELD ELECTROSTATICS */
 703             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 704
 705             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 706
 707             fscal            = felec;
 708
 709             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 710
 711             /* Update vectorial force */
 712             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 713             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 714             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 715
 716             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 717             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 718             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 719
 720             }
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 727             {
 728
 729             /* Compute parameters for interactions between i and j atoms */
 730             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 731
 732             /* REACTION-FIELD ELECTROSTATICS */
 733             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 734
 735             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 736
 737             fscal            = felec;
 738
 739             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 740
 741             /* Update vectorial force */
 742             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 743             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 744             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 745
 746             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 747             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 748             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 749
 750             }
 751
 752             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 753
 754             /* Inner loop uses 102 flops */
 755         }
 756
 757         if(jidx<j_index_end)
 758         {
 759
 760             jnrA             = jjnr[jidx];
 761             j_coord_offsetA  = DIM*jnrA;
 762
 763             /* load j atom coordinates */
 764             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 765                                               &jx0,&jy0,&jz0);
 766
 767             /* Calculate displacement vector */
 768             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 769             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 770             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 771             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 772             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 773             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 774             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 775             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 776             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 777
 778             /* Calculate squared distance and things based on it */
 779             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 780             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 781             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 782
 783             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 784             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 785             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 786
 787             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 788             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 789             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 790
 791             /* Load parameters for j particles */
 792             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 793
 794             fjx0             = _fjsp_setzero_v2r8();
 795             fjy0             = _fjsp_setzero_v2r8();
 796             fjz0             = _fjsp_setzero_v2r8();
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 803             {
 804
 805             /* Compute parameters for interactions between i and j atoms */
 806             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 807
 808             /* REACTION-FIELD ELECTROSTATICS */
 809             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 810
 811             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 812
 813             fscal            = felec;
 814
 815             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 816
 817             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 818
 819             /* Update vectorial force */
 820             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 821             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 822             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 823
 824             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 825             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 826             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 827
 828             }
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 835             {
 836
 837             /* Compute parameters for interactions between i and j atoms */
 838             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 839
 840             /* REACTION-FIELD ELECTROSTATICS */
 841             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 842
 843             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 844
 845             fscal            = felec;
 846
 847             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 848
 849             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 850
 851             /* Update vectorial force */
 852             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 853             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 854             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 855
 856             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 857             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 858             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 859
 860             }
 861
 862             /**************************
 863              * CALCULATE INTERACTIONS *
 864              **************************/
 865
 866             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 867             {
 868
 869             /* Compute parameters for interactions between i and j atoms */
 870             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 874
 875             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 876
 877             fscal            = felec;
 878
 879             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 880
 881             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 882
 883             /* Update vectorial force */
 884             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 885             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 886             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 887
 888             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 889             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 890             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 891
 892             }
 893
 894             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 895
 896             /* Inner loop uses 102 flops */
 897         }
 898
 899         /* End of innermost loop */
 900
 901         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 902                                               f+i_coord_offset,fshift+i_shift_offset);
 903
 904         /* Increment number of inner iterations */
 905         inneriter                  += j_index_end - j_index_start;
 906
 907         /* Outer loop uses 18 flops */
 908     }
 909
 910     /* Increment number of outer iterations */
 911     outeriter        += nri;
 912
 913     /* Update outer/inner flops */
 914
 915     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*102);
 916 }