src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = fr->epsfac;
  92     charge           = mdatoms->chargeA;
  93     krf              = fr->ic->k_rf;
  94     krf2             = krf*2.0;
  95     crf              = fr->ic->c_rf;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq0              = facel*charge[inr+0];
 100     iq1              = facel*charge[inr+1];
 101     iq2              = facel*charge[inr+2];
 102
 103     jq0              = charge[inr+0];
 104     jq1              = charge[inr+1];
 105     jq2              = charge[inr+2];
 106     qq00             = iq0*jq0;
 107     qq01             = iq0*jq1;
 108     qq02             = iq0*jq2;
 109     qq10             = iq1*jq0;
 110     qq11             = iq1*jq1;
 111     qq12             = iq1*jq2;
 112     qq20             = iq2*jq0;
 113     qq21             = iq2*jq1;
 114     qq22             = iq2*jq2;
 115
 116     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 117     rcutoff          = fr->rcoulomb;
 118     rcutoff2         = rcutoff*rcutoff;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128         shX              = shiftvec[i_shift_offset+XX];
 129         shY              = shiftvec[i_shift_offset+YY];
 130         shZ              = shiftvec[i_shift_offset+ZZ];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 142         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 143         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 144         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 145         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 146         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 147         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 148         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 149         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 150
 151         fix0             = 0.0;
 152         fiy0             = 0.0;
 153         fiz0             = 0.0;
 154         fix1             = 0.0;
 155         fiy1             = 0.0;
 156         fiz1             = 0.0;
 157         fix2             = 0.0;
 158         fiy2             = 0.0;
 159         fiz2             = 0.0;
 160
 161         /* Reset potential sums */
 162         velecsum         = 0.0;
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 166         {
 167             /* Get j neighbor index, and coordinate index */
 168             jnr              = jjnr[jidx];
 169             j_coord_offset   = DIM*jnr;
 170
 171             /* load j atom coordinates */
 172             jx0              = x[j_coord_offset+DIM*0+XX];
 173             jy0              = x[j_coord_offset+DIM*0+YY];
 174             jz0              = x[j_coord_offset+DIM*0+ZZ];
 175             jx1              = x[j_coord_offset+DIM*1+XX];
 176             jy1              = x[j_coord_offset+DIM*1+YY];
 177             jz1              = x[j_coord_offset+DIM*1+ZZ];
 178             jx2              = x[j_coord_offset+DIM*2+XX];
 179             jy2              = x[j_coord_offset+DIM*2+YY];
 180             jz2              = x[j_coord_offset+DIM*2+ZZ];
 181
 182             /* Calculate displacement vector */
 183             dx00             = ix0 - jx0;
 184             dy00             = iy0 - jy0;
 185             dz00             = iz0 - jz0;
 186             dx01             = ix0 - jx1;
 187             dy01             = iy0 - jy1;
 188             dz01             = iz0 - jz1;
 189             dx02             = ix0 - jx2;
 190             dy02             = iy0 - jy2;
 191             dz02             = iz0 - jz2;
 192             dx10             = ix1 - jx0;
 193             dy10             = iy1 - jy0;
 194             dz10             = iz1 - jz0;
 195             dx11             = ix1 - jx1;
 196             dy11             = iy1 - jy1;
 197             dz11             = iz1 - jz1;
 198             dx12             = ix1 - jx2;
 199             dy12             = iy1 - jy2;
 200             dz12             = iz1 - jz2;
 201             dx20             = ix2 - jx0;
 202             dy20             = iy2 - jy0;
 203             dz20             = iz2 - jz0;
 204             dx21             = ix2 - jx1;
 205             dy21             = iy2 - jy1;
 206             dz21             = iz2 - jz1;
 207             dx22             = ix2 - jx2;
 208             dy22             = iy2 - jy2;
 209             dz22             = iz2 - jz2;
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 213             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 214             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 215             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 216             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 217             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 218             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 219             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 220             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 221
 222             rinv00           = gmx_invsqrt(rsq00);
 223             rinv01           = gmx_invsqrt(rsq01);
 224             rinv02           = gmx_invsqrt(rsq02);
 225             rinv10           = gmx_invsqrt(rsq10);
 226             rinv11           = gmx_invsqrt(rsq11);
 227             rinv12           = gmx_invsqrt(rsq12);
 228             rinv20           = gmx_invsqrt(rsq20);
 229             rinv21           = gmx_invsqrt(rsq21);
 230             rinv22           = gmx_invsqrt(rsq22);
 231
 232             rinvsq00         = rinv00*rinv00;
 233             rinvsq01         = rinv01*rinv01;
 234             rinvsq02         = rinv02*rinv02;
 235             rinvsq10         = rinv10*rinv10;
 236             rinvsq11         = rinv11*rinv11;
 237             rinvsq12         = rinv12*rinv12;
 238             rinvsq20         = rinv20*rinv20;
 239             rinvsq21         = rinv21*rinv21;
 240             rinvsq22         = rinv22*rinv22;
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             if (rsq00<rcutoff2)
 247             {
 248
 249             /* REACTION-FIELD ELECTROSTATICS */
 250             velec            = qq00*(rinv00+krf*rsq00-crf);
 251             felec            = qq00*(rinv00*rinvsq00-krf2);
 252
 253             /* Update potential sums from outer loop */
 254             velecsum        += velec;
 255
 256             fscal            = felec;
 257
 258             /* Calculate temporary vectorial force */
 259             tx               = fscal*dx00;
 260             ty               = fscal*dy00;
 261             tz               = fscal*dz00;
 262
 263             /* Update vectorial force */
 264             fix0            += tx;
 265             fiy0            += ty;
 266             fiz0            += tz;
 267             f[j_coord_offset+DIM*0+XX] -= tx;
 268             f[j_coord_offset+DIM*0+YY] -= ty;
 269             f[j_coord_offset+DIM*0+ZZ] -= tz;
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (rsq01<rcutoff2)
 278             {
 279
 280             /* REACTION-FIELD ELECTROSTATICS */
 281             velec            = qq01*(rinv01+krf*rsq01-crf);
 282             felec            = qq01*(rinv01*rinvsq01-krf2);
 283
 284             /* Update potential sums from outer loop */
 285             velecsum        += velec;
 286
 287             fscal            = felec;
 288
 289             /* Calculate temporary vectorial force */
 290             tx               = fscal*dx01;
 291             ty               = fscal*dy01;
 292             tz               = fscal*dz01;
 293
 294             /* Update vectorial force */
 295             fix0            += tx;
 296             fiy0            += ty;
 297             fiz0            += tz;
 298             f[j_coord_offset+DIM*1+XX] -= tx;
 299             f[j_coord_offset+DIM*1+YY] -= ty;
 300             f[j_coord_offset+DIM*1+ZZ] -= tz;
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (rsq02<rcutoff2)
 309             {
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = qq02*(rinv02+krf*rsq02-crf);
 313             felec            = qq02*(rinv02*rinvsq02-krf2);
 314
 315             /* Update potential sums from outer loop */
 316             velecsum        += velec;
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx02;
 322             ty               = fscal*dy02;
 323             tz               = fscal*dz02;
 324
 325             /* Update vectorial force */
 326             fix0            += tx;
 327             fiy0            += ty;
 328             fiz0            += tz;
 329             f[j_coord_offset+DIM*2+XX] -= tx;
 330             f[j_coord_offset+DIM*2+YY] -= ty;
 331             f[j_coord_offset+DIM*2+ZZ] -= tz;
 332
 333             }
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (rsq10<rcutoff2)
 340             {
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = qq10*(rinv10+krf*rsq10-crf);
 344             felec            = qq10*(rinv10*rinvsq10-krf2);
 345
 346             /* Update potential sums from outer loop */
 347             velecsum        += velec;
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx10;
 353             ty               = fscal*dy10;
 354             tz               = fscal*dz10;
 355
 356             /* Update vectorial force */
 357             fix1            += tx;
 358             fiy1            += ty;
 359             fiz1            += tz;
 360             f[j_coord_offset+DIM*0+XX] -= tx;
 361             f[j_coord_offset+DIM*0+YY] -= ty;
 362             f[j_coord_offset+DIM*0+ZZ] -= tz;
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (rsq11<rcutoff2)
 371             {
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = qq11*(rinv11+krf*rsq11-crf);
 375             felec            = qq11*(rinv11*rinvsq11-krf2);
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx11;
 384             ty               = fscal*dy11;
 385             tz               = fscal*dz11;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*1+XX] -= tx;
 392             f[j_coord_offset+DIM*1+YY] -= ty;
 393             f[j_coord_offset+DIM*1+ZZ] -= tz;
 394
 395             }
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             if (rsq12<rcutoff2)
 402             {
 403
 404             /* REACTION-FIELD ELECTROSTATICS */
 405             velec            = qq12*(rinv12+krf*rsq12-crf);
 406             felec            = qq12*(rinv12*rinvsq12-krf2);
 407
 408             /* Update potential sums from outer loop */
 409             velecsum        += velec;
 410
 411             fscal            = felec;
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = fscal*dx12;
 415             ty               = fscal*dy12;
 416             tz               = fscal*dz12;
 417
 418             /* Update vectorial force */
 419             fix1            += tx;
 420             fiy1            += ty;
 421             fiz1            += tz;
 422             f[j_coord_offset+DIM*2+XX] -= tx;
 423             f[j_coord_offset+DIM*2+YY] -= ty;
 424             f[j_coord_offset+DIM*2+ZZ] -= tz;
 425
 426             }
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             if (rsq20<rcutoff2)
 433             {
 434
 435             /* REACTION-FIELD ELECTROSTATICS */
 436             velec            = qq20*(rinv20+krf*rsq20-crf);
 437             felec            = qq20*(rinv20*rinvsq20-krf2);
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx20;
 446             ty               = fscal*dy20;
 447             tz               = fscal*dz20;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*0+XX] -= tx;
 454             f[j_coord_offset+DIM*0+YY] -= ty;
 455             f[j_coord_offset+DIM*0+ZZ] -= tz;
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (rsq21<rcutoff2)
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = qq21*(rinv21+krf*rsq21-crf);
 468             felec            = qq21*(rinv21*rinvsq21-krf2);
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx21;
 477             ty               = fscal*dy21;
 478             tz               = fscal*dz21;
 479
 480             /* Update vectorial force */
 481             fix2            += tx;
 482             fiy2            += ty;
 483             fiz2            += tz;
 484             f[j_coord_offset+DIM*1+XX] -= tx;
 485             f[j_coord_offset+DIM*1+YY] -= ty;
 486             f[j_coord_offset+DIM*1+ZZ] -= tz;
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (rsq22<rcutoff2)
 495             {
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = qq22*(rinv22+krf*rsq22-crf);
 499             felec            = qq22*(rinv22*rinvsq22-krf2);
 500
 501             /* Update potential sums from outer loop */
 502             velecsum        += velec;
 503
 504             fscal            = felec;
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = fscal*dx22;
 508             ty               = fscal*dy22;
 509             tz               = fscal*dz22;
 510
 511             /* Update vectorial force */
 512             fix2            += tx;
 513             fiy2            += ty;
 514             fiz2            += tz;
 515             f[j_coord_offset+DIM*2+XX] -= tx;
 516             f[j_coord_offset+DIM*2+YY] -= ty;
 517             f[j_coord_offset+DIM*2+ZZ] -= tz;
 518
 519             }
 520
 521             /* Inner loop uses 279 flops */
 522         }
 523         /* End of innermost loop */
 524
 525         tx = ty = tz = 0;
 526         f[i_coord_offset+DIM*0+XX] += fix0;
 527         f[i_coord_offset+DIM*0+YY] += fiy0;
 528         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 529         tx                         += fix0;
 530         ty                         += fiy0;
 531         tz                         += fiz0;
 532         f[i_coord_offset+DIM*1+XX] += fix1;
 533         f[i_coord_offset+DIM*1+YY] += fiy1;
 534         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 535         tx                         += fix1;
 536         ty                         += fiy1;
 537         tz                         += fiz1;
 538         f[i_coord_offset+DIM*2+XX] += fix2;
 539         f[i_coord_offset+DIM*2+YY] += fiy2;
 540         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 541         tx                         += fix2;
 542         ty                         += fiy2;
 543         tz                         += fiz2;
 544         fshift[i_shift_offset+XX]  += tx;
 545         fshift[i_shift_offset+YY]  += ty;
 546         fshift[i_shift_offset+ZZ]  += tz;
 547
 548         ggid                        = gid[iidx];
 549         /* Update potential energies */
 550         kernel_data->energygrp_elec[ggid] += velecsum;
 551
 552         /* Increment number of inner iterations */
 553         inneriter                  += j_index_end - j_index_start;
 554
 555         /* Outer loop uses 31 flops */
 556     }
 557
 558     /* Increment number of outer iterations */
 559     outeriter        += nri;
 560
 561     /* Update outer/inner flops */
 562
 563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279);
 564 }
 565 /*
 566  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c
 567  * Electrostatics interaction: ReactionField
 568  * VdW interaction:            None
 569  * Geometry:                   Water3-Water3
 570  * Calculate force/pot:        Force
 571  */
 572 void
 573 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c
 574                     (t_nblist * gmx_restrict                nlist,
 575                      rvec * gmx_restrict                    xx,
 576                      rvec * gmx_restrict                    ff,
 577                      t_forcerec * gmx_restrict              fr,
 578                      t_mdatoms * gmx_restrict               mdatoms,
 579                      nb_kernel_data_t * gmx_restrict        kernel_data,
 580                      t_nrnb * gmx_restrict                  nrnb)
 581 {
 582     int              i_shift_offset,i_coord_offset,j_coord_offset;
 583     int              j_index_start,j_index_end;
 584     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 585     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 586     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 587     real             *shiftvec,*fshift,*x,*f;
 588     int              vdwioffset0;
 589     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 590     int              vdwioffset1;
 591     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 592     int              vdwioffset2;
 593     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 594     int              vdwjidx0;
 595     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 596     int              vdwjidx1;
 597     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 598     int              vdwjidx2;
 599     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 600     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 601     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 602     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 603     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 604     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 605     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 606     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 607     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 608     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 609     real             velec,felec,velecsum,facel,crf,krf,krf2;
 610     real             *charge;
 611
 612     x                = xx[0];
 613     f                = ff[0];
 614
 615     nri              = nlist->nri;
 616     iinr             = nlist->iinr;
 617     jindex           = nlist->jindex;
 618     jjnr             = nlist->jjnr;
 619     shiftidx         = nlist->shift;
 620     gid              = nlist->gid;
 621     shiftvec         = fr->shift_vec[0];
 622     fshift           = fr->fshift[0];
 623     facel            = fr->epsfac;
 624     charge           = mdatoms->chargeA;
 625     krf              = fr->ic->k_rf;
 626     krf2             = krf*2.0;
 627     crf              = fr->ic->c_rf;
 628
 629     /* Setup water-specific parameters */
 630     inr              = nlist->iinr[0];
 631     iq0              = facel*charge[inr+0];
 632     iq1              = facel*charge[inr+1];
 633     iq2              = facel*charge[inr+2];
 634
 635     jq0              = charge[inr+0];
 636     jq1              = charge[inr+1];
 637     jq2              = charge[inr+2];
 638     qq00             = iq0*jq0;
 639     qq01             = iq0*jq1;
 640     qq02             = iq0*jq2;
 641     qq10             = iq1*jq0;
 642     qq11             = iq1*jq1;
 643     qq12             = iq1*jq2;
 644     qq20             = iq2*jq0;
 645     qq21             = iq2*jq1;
 646     qq22             = iq2*jq2;
 647
 648     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 649     rcutoff          = fr->rcoulomb;
 650     rcutoff2         = rcutoff*rcutoff;
 651
 652     outeriter        = 0;
 653     inneriter        = 0;
 654
 655     /* Start outer loop over neighborlists */
 656     for(iidx=0; iidx<nri; iidx++)
 657     {
 658         /* Load shift vector for this list */
 659         i_shift_offset   = DIM*shiftidx[iidx];
 660         shX              = shiftvec[i_shift_offset+XX];
 661         shY              = shiftvec[i_shift_offset+YY];
 662         shZ              = shiftvec[i_shift_offset+ZZ];
 663
 664         /* Load limits for loop over neighbors */
 665         j_index_start    = jindex[iidx];
 666         j_index_end      = jindex[iidx+1];
 667
 668         /* Get outer coordinate index */
 669         inr              = iinr[iidx];
 670         i_coord_offset   = DIM*inr;
 671
 672         /* Load i particle coords and add shift vector */
 673         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 674         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 675         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 676         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 677         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 678         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 679         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 680         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 681         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 682
 683         fix0             = 0.0;
 684         fiy0             = 0.0;
 685         fiz0             = 0.0;
 686         fix1             = 0.0;
 687         fiy1             = 0.0;
 688         fiz1             = 0.0;
 689         fix2             = 0.0;
 690         fiy2             = 0.0;
 691         fiz2             = 0.0;
 692
 693         /* Start inner kernel loop */
 694         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 695         {
 696             /* Get j neighbor index, and coordinate index */
 697             jnr              = jjnr[jidx];
 698             j_coord_offset   = DIM*jnr;
 699
 700             /* load j atom coordinates */
 701             jx0              = x[j_coord_offset+DIM*0+XX];
 702             jy0              = x[j_coord_offset+DIM*0+YY];
 703             jz0              = x[j_coord_offset+DIM*0+ZZ];
 704             jx1              = x[j_coord_offset+DIM*1+XX];
 705             jy1              = x[j_coord_offset+DIM*1+YY];
 706             jz1              = x[j_coord_offset+DIM*1+ZZ];
 707             jx2              = x[j_coord_offset+DIM*2+XX];
 708             jy2              = x[j_coord_offset+DIM*2+YY];
 709             jz2              = x[j_coord_offset+DIM*2+ZZ];
 710
 711             /* Calculate displacement vector */
 712             dx00             = ix0 - jx0;
 713             dy00             = iy0 - jy0;
 714             dz00             = iz0 - jz0;
 715             dx01             = ix0 - jx1;
 716             dy01             = iy0 - jy1;
 717             dz01             = iz0 - jz1;
 718             dx02             = ix0 - jx2;
 719             dy02             = iy0 - jy2;
 720             dz02             = iz0 - jz2;
 721             dx10             = ix1 - jx0;
 722             dy10             = iy1 - jy0;
 723             dz10             = iz1 - jz0;
 724             dx11             = ix1 - jx1;
 725             dy11             = iy1 - jy1;
 726             dz11             = iz1 - jz1;
 727             dx12             = ix1 - jx2;
 728             dy12             = iy1 - jy2;
 729             dz12             = iz1 - jz2;
 730             dx20             = ix2 - jx0;
 731             dy20             = iy2 - jy0;
 732             dz20             = iz2 - jz0;
 733             dx21             = ix2 - jx1;
 734             dy21             = iy2 - jy1;
 735             dz21             = iz2 - jz1;
 736             dx22             = ix2 - jx2;
 737             dy22             = iy2 - jy2;
 738             dz22             = iz2 - jz2;
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 742             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 743             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 744             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 745             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 746             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 747             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 748             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 749             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 750
 751             rinv00           = gmx_invsqrt(rsq00);
 752             rinv01           = gmx_invsqrt(rsq01);
 753             rinv02           = gmx_invsqrt(rsq02);
 754             rinv10           = gmx_invsqrt(rsq10);
 755             rinv11           = gmx_invsqrt(rsq11);
 756             rinv12           = gmx_invsqrt(rsq12);
 757             rinv20           = gmx_invsqrt(rsq20);
 758             rinv21           = gmx_invsqrt(rsq21);
 759             rinv22           = gmx_invsqrt(rsq22);
 760
 761             rinvsq00         = rinv00*rinv00;
 762             rinvsq01         = rinv01*rinv01;
 763             rinvsq02         = rinv02*rinv02;
 764             rinvsq10         = rinv10*rinv10;
 765             rinvsq11         = rinv11*rinv11;
 766             rinvsq12         = rinv12*rinv12;
 767             rinvsq20         = rinv20*rinv20;
 768             rinvsq21         = rinv21*rinv21;
 769             rinvsq22         = rinv22*rinv22;
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             if (rsq00<rcutoff2)
 776             {
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = qq00*(rinv00*rinvsq00-krf2);
 780
 781             fscal            = felec;
 782
 783             /* Calculate temporary vectorial force */
 784             tx               = fscal*dx00;
 785             ty               = fscal*dy00;
 786             tz               = fscal*dz00;
 787
 788             /* Update vectorial force */
 789             fix0            += tx;
 790             fiy0            += ty;
 791             fiz0            += tz;
 792             f[j_coord_offset+DIM*0+XX] -= tx;
 793             f[j_coord_offset+DIM*0+YY] -= ty;
 794             f[j_coord_offset+DIM*0+ZZ] -= tz;
 795
 796             }
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             if (rsq01<rcutoff2)
 803             {
 804
 805             /* REACTION-FIELD ELECTROSTATICS */
 806             felec            = qq01*(rinv01*rinvsq01-krf2);
 807
 808             fscal            = felec;
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = fscal*dx01;
 812             ty               = fscal*dy01;
 813             tz               = fscal*dz01;
 814
 815             /* Update vectorial force */
 816             fix0            += tx;
 817             fiy0            += ty;
 818             fiz0            += tz;
 819             f[j_coord_offset+DIM*1+XX] -= tx;
 820             f[j_coord_offset+DIM*1+YY] -= ty;
 821             f[j_coord_offset+DIM*1+ZZ] -= tz;
 822
 823             }
 824
 825             /**************************
 826              * CALCULATE INTERACTIONS *
 827              **************************/
 828
 829             if (rsq02<rcutoff2)
 830             {
 831
 832             /* REACTION-FIELD ELECTROSTATICS */
 833             felec            = qq02*(rinv02*rinvsq02-krf2);
 834
 835             fscal            = felec;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx02;
 839             ty               = fscal*dy02;
 840             tz               = fscal*dz02;
 841
 842             /* Update vectorial force */
 843             fix0            += tx;
 844             fiy0            += ty;
 845             fiz0            += tz;
 846             f[j_coord_offset+DIM*2+XX] -= tx;
 847             f[j_coord_offset+DIM*2+YY] -= ty;
 848             f[j_coord_offset+DIM*2+ZZ] -= tz;
 849
 850             }
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             if (rsq10<rcutoff2)
 857             {
 858
 859             /* REACTION-FIELD ELECTROSTATICS */
 860             felec            = qq10*(rinv10*rinvsq10-krf2);
 861
 862             fscal            = felec;
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = fscal*dx10;
 866             ty               = fscal*dy10;
 867             tz               = fscal*dz10;
 868
 869             /* Update vectorial force */
 870             fix1            += tx;
 871             fiy1            += ty;
 872             fiz1            += tz;
 873             f[j_coord_offset+DIM*0+XX] -= tx;
 874             f[j_coord_offset+DIM*0+YY] -= ty;
 875             f[j_coord_offset+DIM*0+ZZ] -= tz;
 876
 877             }
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             if (rsq11<rcutoff2)
 884             {
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             felec            = qq11*(rinv11*rinvsq11-krf2);
 888
 889             fscal            = felec;
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = fscal*dx11;
 893             ty               = fscal*dy11;
 894             tz               = fscal*dz11;
 895
 896             /* Update vectorial force */
 897             fix1            += tx;
 898             fiy1            += ty;
 899             fiz1            += tz;
 900             f[j_coord_offset+DIM*1+XX] -= tx;
 901             f[j_coord_offset+DIM*1+YY] -= ty;
 902             f[j_coord_offset+DIM*1+ZZ] -= tz;
 903
 904             }
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             if (rsq12<rcutoff2)
 911             {
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = qq12*(rinv12*rinvsq12-krf2);
 915
 916             fscal            = felec;
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = fscal*dx12;
 920             ty               = fscal*dy12;
 921             tz               = fscal*dz12;
 922
 923             /* Update vectorial force */
 924             fix1            += tx;
 925             fiy1            += ty;
 926             fiz1            += tz;
 927             f[j_coord_offset+DIM*2+XX] -= tx;
 928             f[j_coord_offset+DIM*2+YY] -= ty;
 929             f[j_coord_offset+DIM*2+ZZ] -= tz;
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (rsq20<rcutoff2)
 938             {
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = qq20*(rinv20*rinvsq20-krf2);
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx20;
 947             ty               = fscal*dy20;
 948             tz               = fscal*dz20;
 949
 950             /* Update vectorial force */
 951             fix2            += tx;
 952             fiy2            += ty;
 953             fiz2            += tz;
 954             f[j_coord_offset+DIM*0+XX] -= tx;
 955             f[j_coord_offset+DIM*0+YY] -= ty;
 956             f[j_coord_offset+DIM*0+ZZ] -= tz;
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (rsq21<rcutoff2)
 965             {
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = qq21*(rinv21*rinvsq21-krf2);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx21;
 974             ty               = fscal*dy21;
 975             tz               = fscal*dz21;
 976
 977             /* Update vectorial force */
 978             fix2            += tx;
 979             fiy2            += ty;
 980             fiz2            += tz;
 981             f[j_coord_offset+DIM*1+XX] -= tx;
 982             f[j_coord_offset+DIM*1+YY] -= ty;
 983             f[j_coord_offset+DIM*1+ZZ] -= tz;
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (rsq22<rcutoff2)
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             felec            = qq22*(rinv22*rinvsq22-krf2);
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx22;
1001             ty               = fscal*dy22;
1002             tz               = fscal*dz22;
1003
1004             /* Update vectorial force */
1005             fix2            += tx;
1006             fiy2            += ty;
1007             fiz2            += tz;
1008             f[j_coord_offset+DIM*2+XX] -= tx;
1009             f[j_coord_offset+DIM*2+YY] -= ty;
1010             f[j_coord_offset+DIM*2+ZZ] -= tz;
1011
1012             }
1013
1014             /* Inner loop uses 234 flops */
1015         }
1016         /* End of innermost loop */
1017
1018         tx = ty = tz = 0;
1019         f[i_coord_offset+DIM*0+XX] += fix0;
1020         f[i_coord_offset+DIM*0+YY] += fiy0;
1021         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1022         tx                         += fix0;
1023         ty                         += fiy0;
1024         tz                         += fiz0;
1025         f[i_coord_offset+DIM*1+XX] += fix1;
1026         f[i_coord_offset+DIM*1+YY] += fiy1;
1027         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1028         tx                         += fix1;
1029         ty                         += fiy1;
1030         tz                         += fiz1;
1031         f[i_coord_offset+DIM*2+XX] += fix2;
1032         f[i_coord_offset+DIM*2+YY] += fiy2;
1033         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1034         tx                         += fix2;
1035         ty                         += fiy2;
1036         tz                         += fiz2;
1037         fshift[i_shift_offset+XX]  += tx;
1038         fshift[i_shift_offset+YY]  += ty;
1039         fshift[i_shift_offset+ZZ]  += tz;
1040
1041         /* Increment number of inner iterations */
1042         inneriter                  += j_index_end - j_index_start;
1043
1044         /* Outer loop uses 30 flops */
1045     }
1046
1047     /* Increment number of outer iterations */
1048     outeriter        += nri;
1049
1050     /* Update outer/inner flops */
1051
1052     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
1053 }