src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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_ElecRF_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_ElecRF_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     outeriter        = 0;
 117     inneriter        = 0;
 118
 119     /* Start outer loop over neighborlists */
 120     for(iidx=0; iidx<nri; iidx++)
 121     {
 122         /* Load shift vector for this list */
 123         i_shift_offset   = DIM*shiftidx[iidx];
 124         shX              = shiftvec[i_shift_offset+XX];
 125         shY              = shiftvec[i_shift_offset+YY];
 126         shZ              = shiftvec[i_shift_offset+ZZ];
 127
 128         /* Load limits for loop over neighbors */
 129         j_index_start    = jindex[iidx];
 130         j_index_end      = jindex[iidx+1];
 131
 132         /* Get outer coordinate index */
 133         inr              = iinr[iidx];
 134         i_coord_offset   = DIM*inr;
 135
 136         /* Load i particle coords and add shift vector */
 137         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 138         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 139         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 140         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 141         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 142         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 143         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 144         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 145         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 146
 147         fix0             = 0.0;
 148         fiy0             = 0.0;
 149         fiz0             = 0.0;
 150         fix1             = 0.0;
 151         fiy1             = 0.0;
 152         fiz1             = 0.0;
 153         fix2             = 0.0;
 154         fiy2             = 0.0;
 155         fiz2             = 0.0;
 156
 157         /* Reset potential sums */
 158         velecsum         = 0.0;
 159
 160         /* Start inner kernel loop */
 161         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 162         {
 163             /* Get j neighbor index, and coordinate index */
 164             jnr              = jjnr[jidx];
 165             j_coord_offset   = DIM*jnr;
 166
 167             /* load j atom coordinates */
 168             jx0              = x[j_coord_offset+DIM*0+XX];
 169             jy0              = x[j_coord_offset+DIM*0+YY];
 170             jz0              = x[j_coord_offset+DIM*0+ZZ];
 171             jx1              = x[j_coord_offset+DIM*1+XX];
 172             jy1              = x[j_coord_offset+DIM*1+YY];
 173             jz1              = x[j_coord_offset+DIM*1+ZZ];
 174             jx2              = x[j_coord_offset+DIM*2+XX];
 175             jy2              = x[j_coord_offset+DIM*2+YY];
 176             jz2              = x[j_coord_offset+DIM*2+ZZ];
 177
 178             /* Calculate displacement vector */
 179             dx00             = ix0 - jx0;
 180             dy00             = iy0 - jy0;
 181             dz00             = iz0 - jz0;
 182             dx01             = ix0 - jx1;
 183             dy01             = iy0 - jy1;
 184             dz01             = iz0 - jz1;
 185             dx02             = ix0 - jx2;
 186             dy02             = iy0 - jy2;
 187             dz02             = iz0 - jz2;
 188             dx10             = ix1 - jx0;
 189             dy10             = iy1 - jy0;
 190             dz10             = iz1 - jz0;
 191             dx11             = ix1 - jx1;
 192             dy11             = iy1 - jy1;
 193             dz11             = iz1 - jz1;
 194             dx12             = ix1 - jx2;
 195             dy12             = iy1 - jy2;
 196             dz12             = iz1 - jz2;
 197             dx20             = ix2 - jx0;
 198             dy20             = iy2 - jy0;
 199             dz20             = iz2 - jz0;
 200             dx21             = ix2 - jx1;
 201             dy21             = iy2 - jy1;
 202             dz21             = iz2 - jz1;
 203             dx22             = ix2 - jx2;
 204             dy22             = iy2 - jy2;
 205             dz22             = iz2 - jz2;
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 209             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 210             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 211             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 212             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 213             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 214             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 215             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 216             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 217
 218             rinv00           = gmx_invsqrt(rsq00);
 219             rinv01           = gmx_invsqrt(rsq01);
 220             rinv02           = gmx_invsqrt(rsq02);
 221             rinv10           = gmx_invsqrt(rsq10);
 222             rinv11           = gmx_invsqrt(rsq11);
 223             rinv12           = gmx_invsqrt(rsq12);
 224             rinv20           = gmx_invsqrt(rsq20);
 225             rinv21           = gmx_invsqrt(rsq21);
 226             rinv22           = gmx_invsqrt(rsq22);
 227
 228             rinvsq00         = rinv00*rinv00;
 229             rinvsq01         = rinv01*rinv01;
 230             rinvsq02         = rinv02*rinv02;
 231             rinvsq10         = rinv10*rinv10;
 232             rinvsq11         = rinv11*rinv11;
 233             rinvsq12         = rinv12*rinv12;
 234             rinvsq20         = rinv20*rinv20;
 235             rinvsq21         = rinv21*rinv21;
 236             rinvsq22         = rinv22*rinv22;
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             /* REACTION-FIELD ELECTROSTATICS */
 243             velec            = qq00*(rinv00+krf*rsq00-crf);
 244             felec            = qq00*(rinv00*rinvsq00-krf2);
 245
 246             /* Update potential sums from outer loop */
 247             velecsum        += velec;
 248
 249             fscal            = felec;
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = fscal*dx00;
 253             ty               = fscal*dy00;
 254             tz               = fscal*dz00;
 255
 256             /* Update vectorial force */
 257             fix0            += tx;
 258             fiy0            += ty;
 259             fiz0            += tz;
 260             f[j_coord_offset+DIM*0+XX] -= tx;
 261             f[j_coord_offset+DIM*0+YY] -= ty;
 262             f[j_coord_offset+DIM*0+ZZ] -= tz;
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             /* REACTION-FIELD ELECTROSTATICS */
 269             velec            = qq01*(rinv01+krf*rsq01-crf);
 270             felec            = qq01*(rinv01*rinvsq01-krf2);
 271
 272             /* Update potential sums from outer loop */
 273             velecsum        += velec;
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = fscal*dx01;
 279             ty               = fscal*dy01;
 280             tz               = fscal*dz01;
 281
 282             /* Update vectorial force */
 283             fix0            += tx;
 284             fiy0            += ty;
 285             fiz0            += tz;
 286             f[j_coord_offset+DIM*1+XX] -= tx;
 287             f[j_coord_offset+DIM*1+YY] -= ty;
 288             f[j_coord_offset+DIM*1+ZZ] -= tz;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             /* REACTION-FIELD ELECTROSTATICS */
 295             velec            = qq02*(rinv02+krf*rsq02-crf);
 296             felec            = qq02*(rinv02*rinvsq02-krf2);
 297
 298             /* Update potential sums from outer loop */
 299             velecsum        += velec;
 300
 301             fscal            = felec;
 302
 303             /* Calculate temporary vectorial force */
 304             tx               = fscal*dx02;
 305             ty               = fscal*dy02;
 306             tz               = fscal*dz02;
 307
 308             /* Update vectorial force */
 309             fix0            += tx;
 310             fiy0            += ty;
 311             fiz0            += tz;
 312             f[j_coord_offset+DIM*2+XX] -= tx;
 313             f[j_coord_offset+DIM*2+YY] -= ty;
 314             f[j_coord_offset+DIM*2+ZZ] -= tz;
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             /* REACTION-FIELD ELECTROSTATICS */
 321             velec            = qq10*(rinv10+krf*rsq10-crf);
 322             felec            = qq10*(rinv10*rinvsq10-krf2);
 323
 324             /* Update potential sums from outer loop */
 325             velecsum        += velec;
 326
 327             fscal            = felec;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = fscal*dx10;
 331             ty               = fscal*dy10;
 332             tz               = fscal*dz10;
 333
 334             /* Update vectorial force */
 335             fix1            += tx;
 336             fiy1            += ty;
 337             fiz1            += tz;
 338             f[j_coord_offset+DIM*0+XX] -= tx;
 339             f[j_coord_offset+DIM*0+YY] -= ty;
 340             f[j_coord_offset+DIM*0+ZZ] -= tz;
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             /* REACTION-FIELD ELECTROSTATICS */
 347             velec            = qq11*(rinv11+krf*rsq11-crf);
 348             felec            = qq11*(rinv11*rinvsq11-krf2);
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx11;
 357             ty               = fscal*dy11;
 358             tz               = fscal*dz11;
 359
 360             /* Update vectorial force */
 361             fix1            += tx;
 362             fiy1            += ty;
 363             fiz1            += tz;
 364             f[j_coord_offset+DIM*1+XX] -= tx;
 365             f[j_coord_offset+DIM*1+YY] -= ty;
 366             f[j_coord_offset+DIM*1+ZZ] -= tz;
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* REACTION-FIELD ELECTROSTATICS */
 373             velec            = qq12*(rinv12+krf*rsq12-crf);
 374             felec            = qq12*(rinv12*rinvsq12-krf2);
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx12;
 383             ty               = fscal*dy12;
 384             tz               = fscal*dz12;
 385
 386             /* Update vectorial force */
 387             fix1            += tx;
 388             fiy1            += ty;
 389             fiz1            += tz;
 390             f[j_coord_offset+DIM*2+XX] -= tx;
 391             f[j_coord_offset+DIM*2+YY] -= ty;
 392             f[j_coord_offset+DIM*2+ZZ] -= tz;
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             /* REACTION-FIELD ELECTROSTATICS */
 399             velec            = qq20*(rinv20+krf*rsq20-crf);
 400             felec            = qq20*(rinv20*rinvsq20-krf2);
 401
 402             /* Update potential sums from outer loop */
 403             velecsum        += velec;
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = fscal*dx20;
 409             ty               = fscal*dy20;
 410             tz               = fscal*dz20;
 411
 412             /* Update vectorial force */
 413             fix2            += tx;
 414             fiy2            += ty;
 415             fiz2            += tz;
 416             f[j_coord_offset+DIM*0+XX] -= tx;
 417             f[j_coord_offset+DIM*0+YY] -= ty;
 418             f[j_coord_offset+DIM*0+ZZ] -= tz;
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = qq21*(rinv21+krf*rsq21-crf);
 426             felec            = qq21*(rinv21*rinvsq21-krf2);
 427
 428             /* Update potential sums from outer loop */
 429             velecsum        += velec;
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = fscal*dx21;
 435             ty               = fscal*dy21;
 436             tz               = fscal*dz21;
 437
 438             /* Update vectorial force */
 439             fix2            += tx;
 440             fiy2            += ty;
 441             fiz2            += tz;
 442             f[j_coord_offset+DIM*1+XX] -= tx;
 443             f[j_coord_offset+DIM*1+YY] -= ty;
 444             f[j_coord_offset+DIM*1+ZZ] -= tz;
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* REACTION-FIELD ELECTROSTATICS */
 451             velec            = qq22*(rinv22+krf*rsq22-crf);
 452             felec            = qq22*(rinv22*rinvsq22-krf2);
 453
 454             /* Update potential sums from outer loop */
 455             velecsum        += velec;
 456
 457             fscal            = felec;
 458
 459             /* Calculate temporary vectorial force */
 460             tx               = fscal*dx22;
 461             ty               = fscal*dy22;
 462             tz               = fscal*dz22;
 463
 464             /* Update vectorial force */
 465             fix2            += tx;
 466             fiy2            += ty;
 467             fiz2            += tz;
 468             f[j_coord_offset+DIM*2+XX] -= tx;
 469             f[j_coord_offset+DIM*2+YY] -= ty;
 470             f[j_coord_offset+DIM*2+ZZ] -= tz;
 471
 472             /* Inner loop uses 279 flops */
 473         }
 474         /* End of innermost loop */
 475
 476         tx = ty = tz = 0;
 477         f[i_coord_offset+DIM*0+XX] += fix0;
 478         f[i_coord_offset+DIM*0+YY] += fiy0;
 479         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 480         tx                         += fix0;
 481         ty                         += fiy0;
 482         tz                         += fiz0;
 483         f[i_coord_offset+DIM*1+XX] += fix1;
 484         f[i_coord_offset+DIM*1+YY] += fiy1;
 485         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 486         tx                         += fix1;
 487         ty                         += fiy1;
 488         tz                         += fiz1;
 489         f[i_coord_offset+DIM*2+XX] += fix2;
 490         f[i_coord_offset+DIM*2+YY] += fiy2;
 491         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 492         tx                         += fix2;
 493         ty                         += fiy2;
 494         tz                         += fiz2;
 495         fshift[i_shift_offset+XX]  += tx;
 496         fshift[i_shift_offset+YY]  += ty;
 497         fshift[i_shift_offset+ZZ]  += tz;
 498
 499         ggid                        = gid[iidx];
 500         /* Update potential energies */
 501         kernel_data->energygrp_elec[ggid] += velecsum;
 502
 503         /* Increment number of inner iterations */
 504         inneriter                  += j_index_end - j_index_start;
 505
 506         /* Outer loop uses 31 flops */
 507     }
 508
 509     /* Increment number of outer iterations */
 510     outeriter        += nri;
 511
 512     /* Update outer/inner flops */
 513
 514     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279);
 515 }
 516 /*
 517  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c
 518  * Electrostatics interaction: ReactionField
 519  * VdW interaction:            None
 520  * Geometry:                   Water3-Water3
 521  * Calculate force/pot:        Force
 522  */
 523 void
 524 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c
 525                     (t_nblist * gmx_restrict                nlist,
 526                      rvec * gmx_restrict                    xx,
 527                      rvec * gmx_restrict                    ff,
 528                      t_forcerec * gmx_restrict              fr,
 529                      t_mdatoms * gmx_restrict               mdatoms,
 530                      nb_kernel_data_t * gmx_restrict        kernel_data,
 531                      t_nrnb * gmx_restrict                  nrnb)
 532 {
 533     int              i_shift_offset,i_coord_offset,j_coord_offset;
 534     int              j_index_start,j_index_end;
 535     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 536     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 537     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 538     real             *shiftvec,*fshift,*x,*f;
 539     int              vdwioffset0;
 540     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 541     int              vdwioffset1;
 542     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 543     int              vdwioffset2;
 544     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 545     int              vdwjidx0;
 546     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 547     int              vdwjidx1;
 548     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 549     int              vdwjidx2;
 550     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 551     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 552     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 553     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 554     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 555     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 556     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 557     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 558     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 559     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 560     real             velec,felec,velecsum,facel,crf,krf,krf2;
 561     real             *charge;
 562
 563     x                = xx[0];
 564     f                = ff[0];
 565
 566     nri              = nlist->nri;
 567     iinr             = nlist->iinr;
 568     jindex           = nlist->jindex;
 569     jjnr             = nlist->jjnr;
 570     shiftidx         = nlist->shift;
 571     gid              = nlist->gid;
 572     shiftvec         = fr->shift_vec[0];
 573     fshift           = fr->fshift[0];
 574     facel            = fr->epsfac;
 575     charge           = mdatoms->chargeA;
 576     krf              = fr->ic->k_rf;
 577     krf2             = krf*2.0;
 578     crf              = fr->ic->c_rf;
 579
 580     /* Setup water-specific parameters */
 581     inr              = nlist->iinr[0];
 582     iq0              = facel*charge[inr+0];
 583     iq1              = facel*charge[inr+1];
 584     iq2              = facel*charge[inr+2];
 585
 586     jq0              = charge[inr+0];
 587     jq1              = charge[inr+1];
 588     jq2              = charge[inr+2];
 589     qq00             = iq0*jq0;
 590     qq01             = iq0*jq1;
 591     qq02             = iq0*jq2;
 592     qq10             = iq1*jq0;
 593     qq11             = iq1*jq1;
 594     qq12             = iq1*jq2;
 595     qq20             = iq2*jq0;
 596     qq21             = iq2*jq1;
 597     qq22             = iq2*jq2;
 598
 599     outeriter        = 0;
 600     inneriter        = 0;
 601
 602     /* Start outer loop over neighborlists */
 603     for(iidx=0; iidx<nri; iidx++)
 604     {
 605         /* Load shift vector for this list */
 606         i_shift_offset   = DIM*shiftidx[iidx];
 607         shX              = shiftvec[i_shift_offset+XX];
 608         shY              = shiftvec[i_shift_offset+YY];
 609         shZ              = shiftvec[i_shift_offset+ZZ];
 610
 611         /* Load limits for loop over neighbors */
 612         j_index_start    = jindex[iidx];
 613         j_index_end      = jindex[iidx+1];
 614
 615         /* Get outer coordinate index */
 616         inr              = iinr[iidx];
 617         i_coord_offset   = DIM*inr;
 618
 619         /* Load i particle coords and add shift vector */
 620         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 621         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 622         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 623         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 624         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 625         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 626         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 627         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 628         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 629
 630         fix0             = 0.0;
 631         fiy0             = 0.0;
 632         fiz0             = 0.0;
 633         fix1             = 0.0;
 634         fiy1             = 0.0;
 635         fiz1             = 0.0;
 636         fix2             = 0.0;
 637         fiy2             = 0.0;
 638         fiz2             = 0.0;
 639
 640         /* Start inner kernel loop */
 641         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 642         {
 643             /* Get j neighbor index, and coordinate index */
 644             jnr              = jjnr[jidx];
 645             j_coord_offset   = DIM*jnr;
 646
 647             /* load j atom coordinates */
 648             jx0              = x[j_coord_offset+DIM*0+XX];
 649             jy0              = x[j_coord_offset+DIM*0+YY];
 650             jz0              = x[j_coord_offset+DIM*0+ZZ];
 651             jx1              = x[j_coord_offset+DIM*1+XX];
 652             jy1              = x[j_coord_offset+DIM*1+YY];
 653             jz1              = x[j_coord_offset+DIM*1+ZZ];
 654             jx2              = x[j_coord_offset+DIM*2+XX];
 655             jy2              = x[j_coord_offset+DIM*2+YY];
 656             jz2              = x[j_coord_offset+DIM*2+ZZ];
 657
 658             /* Calculate displacement vector */
 659             dx00             = ix0 - jx0;
 660             dy00             = iy0 - jy0;
 661             dz00             = iz0 - jz0;
 662             dx01             = ix0 - jx1;
 663             dy01             = iy0 - jy1;
 664             dz01             = iz0 - jz1;
 665             dx02             = ix0 - jx2;
 666             dy02             = iy0 - jy2;
 667             dz02             = iz0 - jz2;
 668             dx10             = ix1 - jx0;
 669             dy10             = iy1 - jy0;
 670             dz10             = iz1 - jz0;
 671             dx11             = ix1 - jx1;
 672             dy11             = iy1 - jy1;
 673             dz11             = iz1 - jz1;
 674             dx12             = ix1 - jx2;
 675             dy12             = iy1 - jy2;
 676             dz12             = iz1 - jz2;
 677             dx20             = ix2 - jx0;
 678             dy20             = iy2 - jy0;
 679             dz20             = iz2 - jz0;
 680             dx21             = ix2 - jx1;
 681             dy21             = iy2 - jy1;
 682             dz21             = iz2 - jz1;
 683             dx22             = ix2 - jx2;
 684             dy22             = iy2 - jy2;
 685             dz22             = iz2 - jz2;
 686
 687             /* Calculate squared distance and things based on it */
 688             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 689             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 690             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 691             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 692             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 693             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 694             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 695             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 696             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 697
 698             rinv00           = gmx_invsqrt(rsq00);
 699             rinv01           = gmx_invsqrt(rsq01);
 700             rinv02           = gmx_invsqrt(rsq02);
 701             rinv10           = gmx_invsqrt(rsq10);
 702             rinv11           = gmx_invsqrt(rsq11);
 703             rinv12           = gmx_invsqrt(rsq12);
 704             rinv20           = gmx_invsqrt(rsq20);
 705             rinv21           = gmx_invsqrt(rsq21);
 706             rinv22           = gmx_invsqrt(rsq22);
 707
 708             rinvsq00         = rinv00*rinv00;
 709             rinvsq01         = rinv01*rinv01;
 710             rinvsq02         = rinv02*rinv02;
 711             rinvsq10         = rinv10*rinv10;
 712             rinvsq11         = rinv11*rinv11;
 713             rinvsq12         = rinv12*rinv12;
 714             rinvsq20         = rinv20*rinv20;
 715             rinvsq21         = rinv21*rinv21;
 716             rinvsq22         = rinv22*rinv22;
 717
 718             /**************************
 719              * CALCULATE INTERACTIONS *
 720              **************************/
 721
 722             /* REACTION-FIELD ELECTROSTATICS */
 723             felec            = qq00*(rinv00*rinvsq00-krf2);
 724
 725             fscal            = felec;
 726
 727             /* Calculate temporary vectorial force */
 728             tx               = fscal*dx00;
 729             ty               = fscal*dy00;
 730             tz               = fscal*dz00;
 731
 732             /* Update vectorial force */
 733             fix0            += tx;
 734             fiy0            += ty;
 735             fiz0            += tz;
 736             f[j_coord_offset+DIM*0+XX] -= tx;
 737             f[j_coord_offset+DIM*0+YY] -= ty;
 738             f[j_coord_offset+DIM*0+ZZ] -= tz;
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             /* REACTION-FIELD ELECTROSTATICS */
 745             felec            = qq01*(rinv01*rinvsq01-krf2);
 746
 747             fscal            = felec;
 748
 749             /* Calculate temporary vectorial force */
 750             tx               = fscal*dx01;
 751             ty               = fscal*dy01;
 752             tz               = fscal*dz01;
 753
 754             /* Update vectorial force */
 755             fix0            += tx;
 756             fiy0            += ty;
 757             fiz0            += tz;
 758             f[j_coord_offset+DIM*1+XX] -= tx;
 759             f[j_coord_offset+DIM*1+YY] -= ty;
 760             f[j_coord_offset+DIM*1+ZZ] -= tz;
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             felec            = qq02*(rinv02*rinvsq02-krf2);
 768
 769             fscal            = felec;
 770
 771             /* Calculate temporary vectorial force */
 772             tx               = fscal*dx02;
 773             ty               = fscal*dy02;
 774             tz               = fscal*dz02;
 775
 776             /* Update vectorial force */
 777             fix0            += tx;
 778             fiy0            += ty;
 779             fiz0            += tz;
 780             f[j_coord_offset+DIM*2+XX] -= tx;
 781             f[j_coord_offset+DIM*2+YY] -= ty;
 782             f[j_coord_offset+DIM*2+ZZ] -= tz;
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             /* REACTION-FIELD ELECTROSTATICS */
 789             felec            = qq10*(rinv10*rinvsq10-krf2);
 790
 791             fscal            = felec;
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = fscal*dx10;
 795             ty               = fscal*dy10;
 796             tz               = fscal*dz10;
 797
 798             /* Update vectorial force */
 799             fix1            += tx;
 800             fiy1            += ty;
 801             fiz1            += tz;
 802             f[j_coord_offset+DIM*0+XX] -= tx;
 803             f[j_coord_offset+DIM*0+YY] -= ty;
 804             f[j_coord_offset+DIM*0+ZZ] -= tz;
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             /* REACTION-FIELD ELECTROSTATICS */
 811             felec            = qq11*(rinv11*rinvsq11-krf2);
 812
 813             fscal            = felec;
 814
 815             /* Calculate temporary vectorial force */
 816             tx               = fscal*dx11;
 817             ty               = fscal*dy11;
 818             tz               = fscal*dz11;
 819
 820             /* Update vectorial force */
 821             fix1            += tx;
 822             fiy1            += ty;
 823             fiz1            += tz;
 824             f[j_coord_offset+DIM*1+XX] -= tx;
 825             f[j_coord_offset+DIM*1+YY] -= ty;
 826             f[j_coord_offset+DIM*1+ZZ] -= tz;
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             /* REACTION-FIELD ELECTROSTATICS */
 833             felec            = qq12*(rinv12*rinvsq12-krf2);
 834
 835             fscal            = felec;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx12;
 839             ty               = fscal*dy12;
 840             tz               = fscal*dz12;
 841
 842             /* Update vectorial force */
 843             fix1            += tx;
 844             fiy1            += ty;
 845             fiz1            += 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              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             felec            = qq20*(rinv20*rinvsq20-krf2);
 856
 857             fscal            = felec;
 858
 859             /* Calculate temporary vectorial force */
 860             tx               = fscal*dx20;
 861             ty               = fscal*dy20;
 862             tz               = fscal*dz20;
 863
 864             /* Update vectorial force */
 865             fix2            += tx;
 866             fiy2            += ty;
 867             fiz2            += tz;
 868             f[j_coord_offset+DIM*0+XX] -= tx;
 869             f[j_coord_offset+DIM*0+YY] -= ty;
 870             f[j_coord_offset+DIM*0+ZZ] -= tz;
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             /* REACTION-FIELD ELECTROSTATICS */
 877             felec            = qq21*(rinv21*rinvsq21-krf2);
 878
 879             fscal            = felec;
 880
 881             /* Calculate temporary vectorial force */
 882             tx               = fscal*dx21;
 883             ty               = fscal*dy21;
 884             tz               = fscal*dz21;
 885
 886             /* Update vectorial force */
 887             fix2            += tx;
 888             fiy2            += ty;
 889             fiz2            += tz;
 890             f[j_coord_offset+DIM*1+XX] -= tx;
 891             f[j_coord_offset+DIM*1+YY] -= ty;
 892             f[j_coord_offset+DIM*1+ZZ] -= tz;
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             felec            = qq22*(rinv22*rinvsq22-krf2);
 900
 901             fscal            = felec;
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = fscal*dx22;
 905             ty               = fscal*dy22;
 906             tz               = fscal*dz22;
 907
 908             /* Update vectorial force */
 909             fix2            += tx;
 910             fiy2            += ty;
 911             fiz2            += tz;
 912             f[j_coord_offset+DIM*2+XX] -= tx;
 913             f[j_coord_offset+DIM*2+YY] -= ty;
 914             f[j_coord_offset+DIM*2+ZZ] -= tz;
 915
 916             /* Inner loop uses 234 flops */
 917         }
 918         /* End of innermost loop */
 919
 920         tx = ty = tz = 0;
 921         f[i_coord_offset+DIM*0+XX] += fix0;
 922         f[i_coord_offset+DIM*0+YY] += fiy0;
 923         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 924         tx                         += fix0;
 925         ty                         += fiy0;
 926         tz                         += fiz0;
 927         f[i_coord_offset+DIM*1+XX] += fix1;
 928         f[i_coord_offset+DIM*1+YY] += fiy1;
 929         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 930         tx                         += fix1;
 931         ty                         += fiy1;
 932         tz                         += fiz1;
 933         f[i_coord_offset+DIM*2+XX] += fix2;
 934         f[i_coord_offset+DIM*2+YY] += fiy2;
 935         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 936         tx                         += fix2;
 937         ty                         += fiy2;
 938         tz                         += fiz2;
 939         fshift[i_shift_offset+XX]  += tx;
 940         fshift[i_shift_offset+YY]  += ty;
 941         fshift[i_shift_offset+ZZ]  += tz;
 942
 943         /* Increment number of inner iterations */
 944         inneriter                  += j_index_end - j_index_start;
 945
 946         /* Outer loop uses 30 flops */
 947     }
 948
 949     /* Increment number of outer iterations */
 950     outeriter        += nri;
 951
 952     /* Update outer/inner flops */
 953
 954     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
 955 }