src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c 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 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_c
  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     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = fr->epsfac;
 108     charge           = mdatoms->chargeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq0              = facel*charge[inr+0];
 113     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115
 116     jq0              = charge[inr+0];
 117     jq1              = charge[inr+1];
 118     jq2              = charge[inr+2];
 119     qq00             = iq0*jq0;
 120     qq01             = iq0*jq1;
 121     qq02             = iq0*jq2;
 122     qq10             = iq1*jq0;
 123     qq11             = iq1*jq1;
 124     qq12             = iq1*jq2;
 125     qq20             = iq2*jq0;
 126     qq21             = iq2*jq1;
 127     qq22             = iq2*jq2;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137         shX              = shiftvec[i_shift_offset+XX];
 138         shY              = shiftvec[i_shift_offset+YY];
 139         shZ              = shiftvec[i_shift_offset+ZZ];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 151         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 152         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 153         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 154         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 155         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 156         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 157         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 158         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 159
 160         fix0             = 0.0;
 161         fiy0             = 0.0;
 162         fiz0             = 0.0;
 163         fix1             = 0.0;
 164         fiy1             = 0.0;
 165         fiz1             = 0.0;
 166         fix2             = 0.0;
 167         fiy2             = 0.0;
 168         fiz2             = 0.0;
 169
 170         /* Reset potential sums */
 171         velecsum         = 0.0;
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 175         {
 176             /* Get j neighbor index, and coordinate index */
 177             jnr              = jjnr[jidx];
 178             j_coord_offset   = DIM*jnr;
 179
 180             /* load j atom coordinates */
 181             jx0              = x[j_coord_offset+DIM*0+XX];
 182             jy0              = x[j_coord_offset+DIM*0+YY];
 183             jz0              = x[j_coord_offset+DIM*0+ZZ];
 184             jx1              = x[j_coord_offset+DIM*1+XX];
 185             jy1              = x[j_coord_offset+DIM*1+YY];
 186             jz1              = x[j_coord_offset+DIM*1+ZZ];
 187             jx2              = x[j_coord_offset+DIM*2+XX];
 188             jy2              = x[j_coord_offset+DIM*2+YY];
 189             jz2              = x[j_coord_offset+DIM*2+ZZ];
 190
 191             /* Calculate displacement vector */
 192             dx00             = ix0 - jx0;
 193             dy00             = iy0 - jy0;
 194             dz00             = iz0 - jz0;
 195             dx01             = ix0 - jx1;
 196             dy01             = iy0 - jy1;
 197             dz01             = iz0 - jz1;
 198             dx02             = ix0 - jx2;
 199             dy02             = iy0 - jy2;
 200             dz02             = iz0 - jz2;
 201             dx10             = ix1 - jx0;
 202             dy10             = iy1 - jy0;
 203             dz10             = iz1 - jz0;
 204             dx11             = ix1 - jx1;
 205             dy11             = iy1 - jy1;
 206             dz11             = iz1 - jz1;
 207             dx12             = ix1 - jx2;
 208             dy12             = iy1 - jy2;
 209             dz12             = iz1 - jz2;
 210             dx20             = ix2 - jx0;
 211             dy20             = iy2 - jy0;
 212             dz20             = iz2 - jz0;
 213             dx21             = ix2 - jx1;
 214             dy21             = iy2 - jy1;
 215             dz21             = iz2 - jz1;
 216             dx22             = ix2 - jx2;
 217             dy22             = iy2 - jy2;
 218             dz22             = iz2 - jz2;
 219
 220             /* Calculate squared distance and things based on it */
 221             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 222             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 223             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 224             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 225             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 226             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 227             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 228             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 229             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 230
 231             rinv00           = gmx_invsqrt(rsq00);
 232             rinv01           = gmx_invsqrt(rsq01);
 233             rinv02           = gmx_invsqrt(rsq02);
 234             rinv10           = gmx_invsqrt(rsq10);
 235             rinv11           = gmx_invsqrt(rsq11);
 236             rinv12           = gmx_invsqrt(rsq12);
 237             rinv20           = gmx_invsqrt(rsq20);
 238             rinv21           = gmx_invsqrt(rsq21);
 239             rinv22           = gmx_invsqrt(rsq22);
 240
 241             rinvsq00         = rinv00*rinv00;
 242             rinvsq01         = rinv01*rinv01;
 243             rinvsq02         = rinv02*rinv02;
 244             rinvsq10         = rinv10*rinv10;
 245             rinvsq11         = rinv11*rinv11;
 246             rinvsq12         = rinv12*rinv12;
 247             rinvsq20         = rinv20*rinv20;
 248             rinvsq21         = rinv21*rinv21;
 249             rinvsq22         = rinv22*rinv22;
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             /* COULOMB ELECTROSTATICS */
 256             velec            = qq00*rinv00;
 257             felec            = velec*rinvsq00;
 258
 259             /* Update potential sums from outer loop */
 260             velecsum        += velec;
 261
 262             fscal            = felec;
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = fscal*dx00;
 266             ty               = fscal*dy00;
 267             tz               = fscal*dz00;
 268
 269             /* Update vectorial force */
 270             fix0            += tx;
 271             fiy0            += ty;
 272             fiz0            += tz;
 273             f[j_coord_offset+DIM*0+XX] -= tx;
 274             f[j_coord_offset+DIM*0+YY] -= ty;
 275             f[j_coord_offset+DIM*0+ZZ] -= tz;
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             /* COULOMB ELECTROSTATICS */
 282             velec            = qq01*rinv01;
 283             felec            = velec*rinvsq01;
 284
 285             /* Update potential sums from outer loop */
 286             velecsum        += velec;
 287
 288             fscal            = felec;
 289
 290             /* Calculate temporary vectorial force */
 291             tx               = fscal*dx01;
 292             ty               = fscal*dy01;
 293             tz               = fscal*dz01;
 294
 295             /* Update vectorial force */
 296             fix0            += tx;
 297             fiy0            += ty;
 298             fiz0            += tz;
 299             f[j_coord_offset+DIM*1+XX] -= tx;
 300             f[j_coord_offset+DIM*1+YY] -= ty;
 301             f[j_coord_offset+DIM*1+ZZ] -= tz;
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             /* COULOMB ELECTROSTATICS */
 308             velec            = qq02*rinv02;
 309             felec            = velec*rinvsq02;
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx02;
 318             ty               = fscal*dy02;
 319             tz               = fscal*dz02;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*2+XX] -= tx;
 326             f[j_coord_offset+DIM*2+YY] -= ty;
 327             f[j_coord_offset+DIM*2+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             /* COULOMB ELECTROSTATICS */
 334             velec            = qq10*rinv10;
 335             felec            = velec*rinvsq10;
 336
 337             /* Update potential sums from outer loop */
 338             velecsum        += velec;
 339
 340             fscal            = felec;
 341
 342             /* Calculate temporary vectorial force */
 343             tx               = fscal*dx10;
 344             ty               = fscal*dy10;
 345             tz               = fscal*dz10;
 346
 347             /* Update vectorial force */
 348             fix1            += tx;
 349             fiy1            += ty;
 350             fiz1            += tz;
 351             f[j_coord_offset+DIM*0+XX] -= tx;
 352             f[j_coord_offset+DIM*0+YY] -= ty;
 353             f[j_coord_offset+DIM*0+ZZ] -= tz;
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             /* COULOMB ELECTROSTATICS */
 360             velec            = qq11*rinv11;
 361             felec            = velec*rinvsq11;
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx11;
 370             ty               = fscal*dy11;
 371             tz               = fscal*dz11;
 372
 373             /* Update vectorial force */
 374             fix1            += tx;
 375             fiy1            += ty;
 376             fiz1            += tz;
 377             f[j_coord_offset+DIM*1+XX] -= tx;
 378             f[j_coord_offset+DIM*1+YY] -= ty;
 379             f[j_coord_offset+DIM*1+ZZ] -= tz;
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* COULOMB ELECTROSTATICS */
 386             velec            = qq12*rinv12;
 387             felec            = velec*rinvsq12;
 388
 389             /* Update potential sums from outer loop */
 390             velecsum        += velec;
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = fscal*dx12;
 396             ty               = fscal*dy12;
 397             tz               = fscal*dz12;
 398
 399             /* Update vectorial force */
 400             fix1            += tx;
 401             fiy1            += ty;
 402             fiz1            += tz;
 403             f[j_coord_offset+DIM*2+XX] -= tx;
 404             f[j_coord_offset+DIM*2+YY] -= ty;
 405             f[j_coord_offset+DIM*2+ZZ] -= tz;
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* COULOMB ELECTROSTATICS */
 412             velec            = qq20*rinv20;
 413             felec            = velec*rinvsq20;
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx20;
 422             ty               = fscal*dy20;
 423             tz               = fscal*dz20;
 424
 425             /* Update vectorial force */
 426             fix2            += tx;
 427             fiy2            += ty;
 428             fiz2            += tz;
 429             f[j_coord_offset+DIM*0+XX] -= tx;
 430             f[j_coord_offset+DIM*0+YY] -= ty;
 431             f[j_coord_offset+DIM*0+ZZ] -= tz;
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* COULOMB ELECTROSTATICS */
 438             velec            = qq21*rinv21;
 439             felec            = velec*rinvsq21;
 440
 441             /* Update potential sums from outer loop */
 442             velecsum        += velec;
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = fscal*dx21;
 448             ty               = fscal*dy21;
 449             tz               = fscal*dz21;
 450
 451             /* Update vectorial force */
 452             fix2            += tx;
 453             fiy2            += ty;
 454             fiz2            += tz;
 455             f[j_coord_offset+DIM*1+XX] -= tx;
 456             f[j_coord_offset+DIM*1+YY] -= ty;
 457             f[j_coord_offset+DIM*1+ZZ] -= tz;
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* COULOMB ELECTROSTATICS */
 464             velec            = qq22*rinv22;
 465             felec            = velec*rinvsq22;
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx22;
 474             ty               = fscal*dy22;
 475             tz               = fscal*dz22;
 476
 477             /* Update vectorial force */
 478             fix2            += tx;
 479             fiy2            += ty;
 480             fiz2            += tz;
 481             f[j_coord_offset+DIM*2+XX] -= tx;
 482             f[j_coord_offset+DIM*2+YY] -= ty;
 483             f[j_coord_offset+DIM*2+ZZ] -= tz;
 484
 485             /* Inner loop uses 243 flops */
 486         }
 487         /* End of innermost loop */
 488
 489         tx = ty = tz = 0;
 490         f[i_coord_offset+DIM*0+XX] += fix0;
 491         f[i_coord_offset+DIM*0+YY] += fiy0;
 492         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 493         tx                         += fix0;
 494         ty                         += fiy0;
 495         tz                         += fiz0;
 496         f[i_coord_offset+DIM*1+XX] += fix1;
 497         f[i_coord_offset+DIM*1+YY] += fiy1;
 498         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 499         tx                         += fix1;
 500         ty                         += fiy1;
 501         tz                         += fiz1;
 502         f[i_coord_offset+DIM*2+XX] += fix2;
 503         f[i_coord_offset+DIM*2+YY] += fiy2;
 504         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 505         tx                         += fix2;
 506         ty                         += fiy2;
 507         tz                         += fiz2;
 508         fshift[i_shift_offset+XX]  += tx;
 509         fshift[i_shift_offset+YY]  += ty;
 510         fshift[i_shift_offset+ZZ]  += tz;
 511
 512         ggid                        = gid[iidx];
 513         /* Update potential energies */
 514         kernel_data->energygrp_elec[ggid] += velecsum;
 515
 516         /* Increment number of inner iterations */
 517         inneriter                  += j_index_end - j_index_start;
 518
 519         /* Outer loop uses 31 flops */
 520     }
 521
 522     /* Increment number of outer iterations */
 523     outeriter        += nri;
 524
 525     /* Update outer/inner flops */
 526
 527     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*243);
 528 }
 529 /*
 530  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 531  * Electrostatics interaction: Coulomb
 532  * VdW interaction:            None
 533  * Geometry:                   Water3-Water3
 534  * Calculate force/pot:        Force
 535  */
 536 void
 537 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 538                     (t_nblist                    * gmx_restrict       nlist,
 539                      rvec                        * gmx_restrict          xx,
 540                      rvec                        * gmx_restrict          ff,
 541                      t_forcerec                  * gmx_restrict          fr,
 542                      t_mdatoms                   * gmx_restrict     mdatoms,
 543                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 544                      t_nrnb                      * gmx_restrict        nrnb)
 545 {
 546     int              i_shift_offset,i_coord_offset,j_coord_offset;
 547     int              j_index_start,j_index_end;
 548     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 549     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 550     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 551     real             *shiftvec,*fshift,*x,*f;
 552     int              vdwioffset0;
 553     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 554     int              vdwioffset1;
 555     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 556     int              vdwioffset2;
 557     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 558     int              vdwjidx0;
 559     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 560     int              vdwjidx1;
 561     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 562     int              vdwjidx2;
 563     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 564     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 565     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 566     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 567     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 568     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 569     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 570     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 571     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 572     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 573     real             velec,felec,velecsum,facel,crf,krf,krf2;
 574     real             *charge;
 575
 576     x                = xx[0];
 577     f                = ff[0];
 578
 579     nri              = nlist->nri;
 580     iinr             = nlist->iinr;
 581     jindex           = nlist->jindex;
 582     jjnr             = nlist->jjnr;
 583     shiftidx         = nlist->shift;
 584     gid              = nlist->gid;
 585     shiftvec         = fr->shift_vec[0];
 586     fshift           = fr->fshift[0];
 587     facel            = fr->epsfac;
 588     charge           = mdatoms->chargeA;
 589
 590     /* Setup water-specific parameters */
 591     inr              = nlist->iinr[0];
 592     iq0              = facel*charge[inr+0];
 593     iq1              = facel*charge[inr+1];
 594     iq2              = facel*charge[inr+2];
 595
 596     jq0              = charge[inr+0];
 597     jq1              = charge[inr+1];
 598     jq2              = charge[inr+2];
 599     qq00             = iq0*jq0;
 600     qq01             = iq0*jq1;
 601     qq02             = iq0*jq2;
 602     qq10             = iq1*jq0;
 603     qq11             = iq1*jq1;
 604     qq12             = iq1*jq2;
 605     qq20             = iq2*jq0;
 606     qq21             = iq2*jq1;
 607     qq22             = iq2*jq2;
 608
 609     outeriter        = 0;
 610     inneriter        = 0;
 611
 612     /* Start outer loop over neighborlists */
 613     for(iidx=0; iidx<nri; iidx++)
 614     {
 615         /* Load shift vector for this list */
 616         i_shift_offset   = DIM*shiftidx[iidx];
 617         shX              = shiftvec[i_shift_offset+XX];
 618         shY              = shiftvec[i_shift_offset+YY];
 619         shZ              = shiftvec[i_shift_offset+ZZ];
 620
 621         /* Load limits for loop over neighbors */
 622         j_index_start    = jindex[iidx];
 623         j_index_end      = jindex[iidx+1];
 624
 625         /* Get outer coordinate index */
 626         inr              = iinr[iidx];
 627         i_coord_offset   = DIM*inr;
 628
 629         /* Load i particle coords and add shift vector */
 630         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 631         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 632         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 633         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 634         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 635         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 636         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 637         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 638         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 639
 640         fix0             = 0.0;
 641         fiy0             = 0.0;
 642         fiz0             = 0.0;
 643         fix1             = 0.0;
 644         fiy1             = 0.0;
 645         fiz1             = 0.0;
 646         fix2             = 0.0;
 647         fiy2             = 0.0;
 648         fiz2             = 0.0;
 649
 650         /* Start inner kernel loop */
 651         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 652         {
 653             /* Get j neighbor index, and coordinate index */
 654             jnr              = jjnr[jidx];
 655             j_coord_offset   = DIM*jnr;
 656
 657             /* load j atom coordinates */
 658             jx0              = x[j_coord_offset+DIM*0+XX];
 659             jy0              = x[j_coord_offset+DIM*0+YY];
 660             jz0              = x[j_coord_offset+DIM*0+ZZ];
 661             jx1              = x[j_coord_offset+DIM*1+XX];
 662             jy1              = x[j_coord_offset+DIM*1+YY];
 663             jz1              = x[j_coord_offset+DIM*1+ZZ];
 664             jx2              = x[j_coord_offset+DIM*2+XX];
 665             jy2              = x[j_coord_offset+DIM*2+YY];
 666             jz2              = x[j_coord_offset+DIM*2+ZZ];
 667
 668             /* Calculate displacement vector */
 669             dx00             = ix0 - jx0;
 670             dy00             = iy0 - jy0;
 671             dz00             = iz0 - jz0;
 672             dx01             = ix0 - jx1;
 673             dy01             = iy0 - jy1;
 674             dz01             = iz0 - jz1;
 675             dx02             = ix0 - jx2;
 676             dy02             = iy0 - jy2;
 677             dz02             = iz0 - jz2;
 678             dx10             = ix1 - jx0;
 679             dy10             = iy1 - jy0;
 680             dz10             = iz1 - jz0;
 681             dx11             = ix1 - jx1;
 682             dy11             = iy1 - jy1;
 683             dz11             = iz1 - jz1;
 684             dx12             = ix1 - jx2;
 685             dy12             = iy1 - jy2;
 686             dz12             = iz1 - jz2;
 687             dx20             = ix2 - jx0;
 688             dy20             = iy2 - jy0;
 689             dz20             = iz2 - jz0;
 690             dx21             = ix2 - jx1;
 691             dy21             = iy2 - jy1;
 692             dz21             = iz2 - jz1;
 693             dx22             = ix2 - jx2;
 694             dy22             = iy2 - jy2;
 695             dz22             = iz2 - jz2;
 696
 697             /* Calculate squared distance and things based on it */
 698             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 699             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 700             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 701             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 702             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 703             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 704             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 705             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 706             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 707
 708             rinv00           = gmx_invsqrt(rsq00);
 709             rinv01           = gmx_invsqrt(rsq01);
 710             rinv02           = gmx_invsqrt(rsq02);
 711             rinv10           = gmx_invsqrt(rsq10);
 712             rinv11           = gmx_invsqrt(rsq11);
 713             rinv12           = gmx_invsqrt(rsq12);
 714             rinv20           = gmx_invsqrt(rsq20);
 715             rinv21           = gmx_invsqrt(rsq21);
 716             rinv22           = gmx_invsqrt(rsq22);
 717
 718             rinvsq00         = rinv00*rinv00;
 719             rinvsq01         = rinv01*rinv01;
 720             rinvsq02         = rinv02*rinv02;
 721             rinvsq10         = rinv10*rinv10;
 722             rinvsq11         = rinv11*rinv11;
 723             rinvsq12         = rinv12*rinv12;
 724             rinvsq20         = rinv20*rinv20;
 725             rinvsq21         = rinv21*rinv21;
 726             rinvsq22         = rinv22*rinv22;
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             /* COULOMB ELECTROSTATICS */
 733             velec            = qq00*rinv00;
 734             felec            = velec*rinvsq00;
 735
 736             fscal            = felec;
 737
 738             /* Calculate temporary vectorial force */
 739             tx               = fscal*dx00;
 740             ty               = fscal*dy00;
 741             tz               = fscal*dz00;
 742
 743             /* Update vectorial force */
 744             fix0            += tx;
 745             fiy0            += ty;
 746             fiz0            += tz;
 747             f[j_coord_offset+DIM*0+XX] -= tx;
 748             f[j_coord_offset+DIM*0+YY] -= ty;
 749             f[j_coord_offset+DIM*0+ZZ] -= tz;
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = qq01*rinv01;
 757             felec            = velec*rinvsq01;
 758
 759             fscal            = felec;
 760
 761             /* Calculate temporary vectorial force */
 762             tx               = fscal*dx01;
 763             ty               = fscal*dy01;
 764             tz               = fscal*dz01;
 765
 766             /* Update vectorial force */
 767             fix0            += tx;
 768             fiy0            += ty;
 769             fiz0            += tz;
 770             f[j_coord_offset+DIM*1+XX] -= tx;
 771             f[j_coord_offset+DIM*1+YY] -= ty;
 772             f[j_coord_offset+DIM*1+ZZ] -= tz;
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             /* COULOMB ELECTROSTATICS */
 779             velec            = qq02*rinv02;
 780             felec            = velec*rinvsq02;
 781
 782             fscal            = felec;
 783
 784             /* Calculate temporary vectorial force */
 785             tx               = fscal*dx02;
 786             ty               = fscal*dy02;
 787             tz               = fscal*dz02;
 788
 789             /* Update vectorial force */
 790             fix0            += tx;
 791             fiy0            += ty;
 792             fiz0            += tz;
 793             f[j_coord_offset+DIM*2+XX] -= tx;
 794             f[j_coord_offset+DIM*2+YY] -= ty;
 795             f[j_coord_offset+DIM*2+ZZ] -= tz;
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             /* COULOMB ELECTROSTATICS */
 802             velec            = qq10*rinv10;
 803             felec            = velec*rinvsq10;
 804
 805             fscal            = felec;
 806
 807             /* Calculate temporary vectorial force */
 808             tx               = fscal*dx10;
 809             ty               = fscal*dy10;
 810             tz               = fscal*dz10;
 811
 812             /* Update vectorial force */
 813             fix1            += tx;
 814             fiy1            += ty;
 815             fiz1            += tz;
 816             f[j_coord_offset+DIM*0+XX] -= tx;
 817             f[j_coord_offset+DIM*0+YY] -= ty;
 818             f[j_coord_offset+DIM*0+ZZ] -= tz;
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             /* COULOMB ELECTROSTATICS */
 825             velec            = qq11*rinv11;
 826             felec            = velec*rinvsq11;
 827
 828             fscal            = felec;
 829
 830             /* Calculate temporary vectorial force */
 831             tx               = fscal*dx11;
 832             ty               = fscal*dy11;
 833             tz               = fscal*dz11;
 834
 835             /* Update vectorial force */
 836             fix1            += tx;
 837             fiy1            += ty;
 838             fiz1            += tz;
 839             f[j_coord_offset+DIM*1+XX] -= tx;
 840             f[j_coord_offset+DIM*1+YY] -= ty;
 841             f[j_coord_offset+DIM*1+ZZ] -= tz;
 842
 843             /**************************
 844              * CALCULATE INTERACTIONS *
 845              **************************/
 846
 847             /* COULOMB ELECTROSTATICS */
 848             velec            = qq12*rinv12;
 849             felec            = velec*rinvsq12;
 850
 851             fscal            = felec;
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = fscal*dx12;
 855             ty               = fscal*dy12;
 856             tz               = fscal*dz12;
 857
 858             /* Update vectorial force */
 859             fix1            += tx;
 860             fiy1            += ty;
 861             fiz1            += tz;
 862             f[j_coord_offset+DIM*2+XX] -= tx;
 863             f[j_coord_offset+DIM*2+YY] -= ty;
 864             f[j_coord_offset+DIM*2+ZZ] -= tz;
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* COULOMB ELECTROSTATICS */
 871             velec            = qq20*rinv20;
 872             felec            = velec*rinvsq20;
 873
 874             fscal            = felec;
 875
 876             /* Calculate temporary vectorial force */
 877             tx               = fscal*dx20;
 878             ty               = fscal*dy20;
 879             tz               = fscal*dz20;
 880
 881             /* Update vectorial force */
 882             fix2            += tx;
 883             fiy2            += ty;
 884             fiz2            += tz;
 885             f[j_coord_offset+DIM*0+XX] -= tx;
 886             f[j_coord_offset+DIM*0+YY] -= ty;
 887             f[j_coord_offset+DIM*0+ZZ] -= tz;
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             /* COULOMB ELECTROSTATICS */
 894             velec            = qq21*rinv21;
 895             felec            = velec*rinvsq21;
 896
 897             fscal            = felec;
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = fscal*dx21;
 901             ty               = fscal*dy21;
 902             tz               = fscal*dz21;
 903
 904             /* Update vectorial force */
 905             fix2            += tx;
 906             fiy2            += ty;
 907             fiz2            += tz;
 908             f[j_coord_offset+DIM*1+XX] -= tx;
 909             f[j_coord_offset+DIM*1+YY] -= ty;
 910             f[j_coord_offset+DIM*1+ZZ] -= tz;
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* COULOMB ELECTROSTATICS */
 917             velec            = qq22*rinv22;
 918             felec            = velec*rinvsq22;
 919
 920             fscal            = felec;
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = fscal*dx22;
 924             ty               = fscal*dy22;
 925             tz               = fscal*dz22;
 926
 927             /* Update vectorial force */
 928             fix2            += tx;
 929             fiy2            += ty;
 930             fiz2            += tz;
 931             f[j_coord_offset+DIM*2+XX] -= tx;
 932             f[j_coord_offset+DIM*2+YY] -= ty;
 933             f[j_coord_offset+DIM*2+ZZ] -= tz;
 934
 935             /* Inner loop uses 234 flops */
 936         }
 937         /* End of innermost loop */
 938
 939         tx = ty = tz = 0;
 940         f[i_coord_offset+DIM*0+XX] += fix0;
 941         f[i_coord_offset+DIM*0+YY] += fiy0;
 942         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 943         tx                         += fix0;
 944         ty                         += fiy0;
 945         tz                         += fiz0;
 946         f[i_coord_offset+DIM*1+XX] += fix1;
 947         f[i_coord_offset+DIM*1+YY] += fiy1;
 948         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 949         tx                         += fix1;
 950         ty                         += fiy1;
 951         tz                         += fiz1;
 952         f[i_coord_offset+DIM*2+XX] += fix2;
 953         f[i_coord_offset+DIM*2+YY] += fiy2;
 954         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 955         tx                         += fix2;
 956         ty                         += fiy2;
 957         tz                         += fiz2;
 958         fshift[i_shift_offset+XX]  += tx;
 959         fshift[i_shift_offset+YY]  += ty;
 960         fshift[i_shift_offset+ZZ]  += tz;
 961
 962         /* Increment number of inner iterations */
 963         inneriter                  += j_index_end - j_index_start;
 964
 965         /* Outer loop uses 30 flops */
 966     }
 967
 968     /* Increment number of outer iterations */
 969     outeriter        += nri;
 970
 971     /* Update outer/inner flops */
 972
 973     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
 974 }