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