src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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_ElecCoul_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_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
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq0              = facel*charge[inr+0];
  97     iq1              = facel*charge[inr+1];
  98     iq2              = facel*charge[inr+2];
  99
 100     jq0              = charge[inr+0];
 101     jq1              = charge[inr+1];
 102     jq2              = charge[inr+2];
 103     qq00             = iq0*jq0;
 104     qq01             = iq0*jq1;
 105     qq02             = iq0*jq2;
 106     qq10             = iq1*jq0;
 107     qq11             = iq1*jq1;
 108     qq12             = iq1*jq2;
 109     qq20             = iq2*jq0;
 110     qq21             = iq2*jq1;
 111     qq22             = iq2*jq2;
 112
 113     outeriter        = 0;
 114     inneriter        = 0;
 115
 116     /* Start outer loop over neighborlists */
 117     for(iidx=0; iidx<nri; iidx++)
 118     {
 119         /* Load shift vector for this list */
 120         i_shift_offset   = DIM*shiftidx[iidx];
 121         shX              = shiftvec[i_shift_offset+XX];
 122         shY              = shiftvec[i_shift_offset+YY];
 123         shZ              = shiftvec[i_shift_offset+ZZ];
 124
 125         /* Load limits for loop over neighbors */
 126         j_index_start    = jindex[iidx];
 127         j_index_end      = jindex[iidx+1];
 128
 129         /* Get outer coordinate index */
 130         inr              = iinr[iidx];
 131         i_coord_offset   = DIM*inr;
 132
 133         /* Load i particle coords and add shift vector */
 134         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 135         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 136         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 137         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 138         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 139         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 140         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 141         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 142         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 143
 144         fix0             = 0.0;
 145         fiy0             = 0.0;
 146         fiz0             = 0.0;
 147         fix1             = 0.0;
 148         fiy1             = 0.0;
 149         fiz1             = 0.0;
 150         fix2             = 0.0;
 151         fiy2             = 0.0;
 152         fiz2             = 0.0;
 153
 154         /* Reset potential sums */
 155         velecsum         = 0.0;
 156
 157         /* Start inner kernel loop */
 158         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 159         {
 160             /* Get j neighbor index, and coordinate index */
 161             jnr              = jjnr[jidx];
 162             j_coord_offset   = DIM*jnr;
 163
 164             /* load j atom coordinates */
 165             jx0              = x[j_coord_offset+DIM*0+XX];
 166             jy0              = x[j_coord_offset+DIM*0+YY];
 167             jz0              = x[j_coord_offset+DIM*0+ZZ];
 168             jx1              = x[j_coord_offset+DIM*1+XX];
 169             jy1              = x[j_coord_offset+DIM*1+YY];
 170             jz1              = x[j_coord_offset+DIM*1+ZZ];
 171             jx2              = x[j_coord_offset+DIM*2+XX];
 172             jy2              = x[j_coord_offset+DIM*2+YY];
 173             jz2              = x[j_coord_offset+DIM*2+ZZ];
 174
 175             /* Calculate displacement vector */
 176             dx00             = ix0 - jx0;
 177             dy00             = iy0 - jy0;
 178             dz00             = iz0 - jz0;
 179             dx01             = ix0 - jx1;
 180             dy01             = iy0 - jy1;
 181             dz01             = iz0 - jz1;
 182             dx02             = ix0 - jx2;
 183             dy02             = iy0 - jy2;
 184             dz02             = iz0 - jz2;
 185             dx10             = ix1 - jx0;
 186             dy10             = iy1 - jy0;
 187             dz10             = iz1 - jz0;
 188             dx11             = ix1 - jx1;
 189             dy11             = iy1 - jy1;
 190             dz11             = iz1 - jz1;
 191             dx12             = ix1 - jx2;
 192             dy12             = iy1 - jy2;
 193             dz12             = iz1 - jz2;
 194             dx20             = ix2 - jx0;
 195             dy20             = iy2 - jy0;
 196             dz20             = iz2 - jz0;
 197             dx21             = ix2 - jx1;
 198             dy21             = iy2 - jy1;
 199             dz21             = iz2 - jz1;
 200             dx22             = ix2 - jx2;
 201             dy22             = iy2 - jy2;
 202             dz22             = iz2 - jz2;
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 206             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 207             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 208             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 209             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 210             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 211             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 212             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 213             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 214
 215             rinv00           = gmx_invsqrt(rsq00);
 216             rinv01           = gmx_invsqrt(rsq01);
 217             rinv02           = gmx_invsqrt(rsq02);
 218             rinv10           = gmx_invsqrt(rsq10);
 219             rinv11           = gmx_invsqrt(rsq11);
 220             rinv12           = gmx_invsqrt(rsq12);
 221             rinv20           = gmx_invsqrt(rsq20);
 222             rinv21           = gmx_invsqrt(rsq21);
 223             rinv22           = gmx_invsqrt(rsq22);
 224
 225             rinvsq00         = rinv00*rinv00;
 226             rinvsq01         = rinv01*rinv01;
 227             rinvsq02         = rinv02*rinv02;
 228             rinvsq10         = rinv10*rinv10;
 229             rinvsq11         = rinv11*rinv11;
 230             rinvsq12         = rinv12*rinv12;
 231             rinvsq20         = rinv20*rinv20;
 232             rinvsq21         = rinv21*rinv21;
 233             rinvsq22         = rinv22*rinv22;
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             /* COULOMB ELECTROSTATICS */
 240             velec            = qq00*rinv00;
 241             felec            = velec*rinvsq00;
 242
 243             /* Update potential sums from outer loop */
 244             velecsum        += velec;
 245
 246             fscal            = felec;
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = fscal*dx00;
 250             ty               = fscal*dy00;
 251             tz               = fscal*dz00;
 252
 253             /* Update vectorial force */
 254             fix0            += tx;
 255             fiy0            += ty;
 256             fiz0            += tz;
 257             f[j_coord_offset+DIM*0+XX] -= tx;
 258             f[j_coord_offset+DIM*0+YY] -= ty;
 259             f[j_coord_offset+DIM*0+ZZ] -= tz;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             /* COULOMB ELECTROSTATICS */
 266             velec            = qq01*rinv01;
 267             felec            = velec*rinvsq01;
 268
 269             /* Update potential sums from outer loop */
 270             velecsum        += velec;
 271
 272             fscal            = felec;
 273
 274             /* Calculate temporary vectorial force */
 275             tx               = fscal*dx01;
 276             ty               = fscal*dy01;
 277             tz               = fscal*dz01;
 278
 279             /* Update vectorial force */
 280             fix0            += tx;
 281             fiy0            += ty;
 282             fiz0            += tz;
 283             f[j_coord_offset+DIM*1+XX] -= tx;
 284             f[j_coord_offset+DIM*1+YY] -= ty;
 285             f[j_coord_offset+DIM*1+ZZ] -= tz;
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             /* COULOMB ELECTROSTATICS */
 292             velec            = qq02*rinv02;
 293             felec            = velec*rinvsq02;
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx02;
 302             ty               = fscal*dy02;
 303             tz               = fscal*dz02;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*2+XX] -= tx;
 310             f[j_coord_offset+DIM*2+YY] -= ty;
 311             f[j_coord_offset+DIM*2+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             /* COULOMB ELECTROSTATICS */
 318             velec            = qq10*rinv10;
 319             felec            = velec*rinvsq10;
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx10;
 328             ty               = fscal*dy10;
 329             tz               = fscal*dz10;
 330
 331             /* Update vectorial force */
 332             fix1            += tx;
 333             fiy1            += ty;
 334             fiz1            += tz;
 335             f[j_coord_offset+DIM*0+XX] -= tx;
 336             f[j_coord_offset+DIM*0+YY] -= ty;
 337             f[j_coord_offset+DIM*0+ZZ] -= tz;
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             /* COULOMB ELECTROSTATICS */
 344             velec            = qq11*rinv11;
 345             felec            = velec*rinvsq11;
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx11;
 354             ty               = fscal*dy11;
 355             tz               = fscal*dz11;
 356
 357             /* Update vectorial force */
 358             fix1            += tx;
 359             fiy1            += ty;
 360             fiz1            += tz;
 361             f[j_coord_offset+DIM*1+XX] -= tx;
 362             f[j_coord_offset+DIM*1+YY] -= ty;
 363             f[j_coord_offset+DIM*1+ZZ] -= tz;
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* COULOMB ELECTROSTATICS */
 370             velec            = qq12*rinv12;
 371             felec            = velec*rinvsq12;
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx12;
 380             ty               = fscal*dy12;
 381             tz               = fscal*dz12;
 382
 383             /* Update vectorial force */
 384             fix1            += tx;
 385             fiy1            += ty;
 386             fiz1            += tz;
 387             f[j_coord_offset+DIM*2+XX] -= tx;
 388             f[j_coord_offset+DIM*2+YY] -= ty;
 389             f[j_coord_offset+DIM*2+ZZ] -= tz;
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             /* COULOMB ELECTROSTATICS */
 396             velec            = qq20*rinv20;
 397             felec            = velec*rinvsq20;
 398
 399             /* Update potential sums from outer loop */
 400             velecsum        += velec;
 401
 402             fscal            = felec;
 403
 404             /* Calculate temporary vectorial force */
 405             tx               = fscal*dx20;
 406             ty               = fscal*dy20;
 407             tz               = fscal*dz20;
 408
 409             /* Update vectorial force */
 410             fix2            += tx;
 411             fiy2            += ty;
 412             fiz2            += tz;
 413             f[j_coord_offset+DIM*0+XX] -= tx;
 414             f[j_coord_offset+DIM*0+YY] -= ty;
 415             f[j_coord_offset+DIM*0+ZZ] -= tz;
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             /* COULOMB ELECTROSTATICS */
 422             velec            = qq21*rinv21;
 423             felec            = velec*rinvsq21;
 424
 425             /* Update potential sums from outer loop */
 426             velecsum        += velec;
 427
 428             fscal            = felec;
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = fscal*dx21;
 432             ty               = fscal*dy21;
 433             tz               = fscal*dz21;
 434
 435             /* Update vectorial force */
 436             fix2            += tx;
 437             fiy2            += ty;
 438             fiz2            += tz;
 439             f[j_coord_offset+DIM*1+XX] -= tx;
 440             f[j_coord_offset+DIM*1+YY] -= ty;
 441             f[j_coord_offset+DIM*1+ZZ] -= tz;
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* COULOMB ELECTROSTATICS */
 448             velec            = qq22*rinv22;
 449             felec            = velec*rinvsq22;
 450
 451             /* Update potential sums from outer loop */
 452             velecsum        += velec;
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = fscal*dx22;
 458             ty               = fscal*dy22;
 459             tz               = fscal*dz22;
 460
 461             /* Update vectorial force */
 462             fix2            += tx;
 463             fiy2            += ty;
 464             fiz2            += tz;
 465             f[j_coord_offset+DIM*2+XX] -= tx;
 466             f[j_coord_offset+DIM*2+YY] -= ty;
 467             f[j_coord_offset+DIM*2+ZZ] -= tz;
 468
 469             /* Inner loop uses 243 flops */
 470         }
 471         /* End of innermost loop */
 472
 473         tx = ty = tz = 0;
 474         f[i_coord_offset+DIM*0+XX] += fix0;
 475         f[i_coord_offset+DIM*0+YY] += fiy0;
 476         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 477         tx                         += fix0;
 478         ty                         += fiy0;
 479         tz                         += fiz0;
 480         f[i_coord_offset+DIM*1+XX] += fix1;
 481         f[i_coord_offset+DIM*1+YY] += fiy1;
 482         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 483         tx                         += fix1;
 484         ty                         += fiy1;
 485         tz                         += fiz1;
 486         f[i_coord_offset+DIM*2+XX] += fix2;
 487         f[i_coord_offset+DIM*2+YY] += fiy2;
 488         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 489         tx                         += fix2;
 490         ty                         += fiy2;
 491         tz                         += fiz2;
 492         fshift[i_shift_offset+XX]  += tx;
 493         fshift[i_shift_offset+YY]  += ty;
 494         fshift[i_shift_offset+ZZ]  += tz;
 495
 496         ggid                        = gid[iidx];
 497         /* Update potential energies */
 498         kernel_data->energygrp_elec[ggid] += velecsum;
 499
 500         /* Increment number of inner iterations */
 501         inneriter                  += j_index_end - j_index_start;
 502
 503         /* Outer loop uses 31 flops */
 504     }
 505
 506     /* Increment number of outer iterations */
 507     outeriter        += nri;
 508
 509     /* Update outer/inner flops */
 510
 511     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*243);
 512 }
 513 /*
 514  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 515  * Electrostatics interaction: Coulomb
 516  * VdW interaction:            None
 517  * Geometry:                   Water3-Water3
 518  * Calculate force/pot:        Force
 519  */
 520 void
 521 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 522                     (t_nblist * gmx_restrict                nlist,
 523                      rvec * gmx_restrict                    xx,
 524                      rvec * gmx_restrict                    ff,
 525                      t_forcerec * gmx_restrict              fr,
 526                      t_mdatoms * gmx_restrict               mdatoms,
 527                      nb_kernel_data_t * gmx_restrict        kernel_data,
 528                      t_nrnb * gmx_restrict                  nrnb)
 529 {
 530     int              i_shift_offset,i_coord_offset,j_coord_offset;
 531     int              j_index_start,j_index_end;
 532     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 533     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 534     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 535     real             *shiftvec,*fshift,*x,*f;
 536     int              vdwioffset0;
 537     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 538     int              vdwioffset1;
 539     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 540     int              vdwioffset2;
 541     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 542     int              vdwjidx0;
 543     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 544     int              vdwjidx1;
 545     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 546     int              vdwjidx2;
 547     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 548     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 549     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 550     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 551     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 552     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 553     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 554     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 555     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 556     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 557     real             velec,felec,velecsum,facel,crf,krf,krf2;
 558     real             *charge;
 559
 560     x                = xx[0];
 561     f                = ff[0];
 562
 563     nri              = nlist->nri;
 564     iinr             = nlist->iinr;
 565     jindex           = nlist->jindex;
 566     jjnr             = nlist->jjnr;
 567     shiftidx         = nlist->shift;
 568     gid              = nlist->gid;
 569     shiftvec         = fr->shift_vec[0];
 570     fshift           = fr->fshift[0];
 571     facel            = fr->epsfac;
 572     charge           = mdatoms->chargeA;
 573
 574     /* Setup water-specific parameters */
 575     inr              = nlist->iinr[0];
 576     iq0              = facel*charge[inr+0];
 577     iq1              = facel*charge[inr+1];
 578     iq2              = facel*charge[inr+2];
 579
 580     jq0              = charge[inr+0];
 581     jq1              = charge[inr+1];
 582     jq2              = charge[inr+2];
 583     qq00             = iq0*jq0;
 584     qq01             = iq0*jq1;
 585     qq02             = iq0*jq2;
 586     qq10             = iq1*jq0;
 587     qq11             = iq1*jq1;
 588     qq12             = iq1*jq2;
 589     qq20             = iq2*jq0;
 590     qq21             = iq2*jq1;
 591     qq22             = iq2*jq2;
 592
 593     outeriter        = 0;
 594     inneriter        = 0;
 595
 596     /* Start outer loop over neighborlists */
 597     for(iidx=0; iidx<nri; iidx++)
 598     {
 599         /* Load shift vector for this list */
 600         i_shift_offset   = DIM*shiftidx[iidx];
 601         shX              = shiftvec[i_shift_offset+XX];
 602         shY              = shiftvec[i_shift_offset+YY];
 603         shZ              = shiftvec[i_shift_offset+ZZ];
 604
 605         /* Load limits for loop over neighbors */
 606         j_index_start    = jindex[iidx];
 607         j_index_end      = jindex[iidx+1];
 608
 609         /* Get outer coordinate index */
 610         inr              = iinr[iidx];
 611         i_coord_offset   = DIM*inr;
 612
 613         /* Load i particle coords and add shift vector */
 614         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 615         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 616         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 617         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 618         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 619         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 620         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 621         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 622         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 623
 624         fix0             = 0.0;
 625         fiy0             = 0.0;
 626         fiz0             = 0.0;
 627         fix1             = 0.0;
 628         fiy1             = 0.0;
 629         fiz1             = 0.0;
 630         fix2             = 0.0;
 631         fiy2             = 0.0;
 632         fiz2             = 0.0;
 633
 634         /* Start inner kernel loop */
 635         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 636         {
 637             /* Get j neighbor index, and coordinate index */
 638             jnr              = jjnr[jidx];
 639             j_coord_offset   = DIM*jnr;
 640
 641             /* load j atom coordinates */
 642             jx0              = x[j_coord_offset+DIM*0+XX];
 643             jy0              = x[j_coord_offset+DIM*0+YY];
 644             jz0              = x[j_coord_offset+DIM*0+ZZ];
 645             jx1              = x[j_coord_offset+DIM*1+XX];
 646             jy1              = x[j_coord_offset+DIM*1+YY];
 647             jz1              = x[j_coord_offset+DIM*1+ZZ];
 648             jx2              = x[j_coord_offset+DIM*2+XX];
 649             jy2              = x[j_coord_offset+DIM*2+YY];
 650             jz2              = x[j_coord_offset+DIM*2+ZZ];
 651
 652             /* Calculate displacement vector */
 653             dx00             = ix0 - jx0;
 654             dy00             = iy0 - jy0;
 655             dz00             = iz0 - jz0;
 656             dx01             = ix0 - jx1;
 657             dy01             = iy0 - jy1;
 658             dz01             = iz0 - jz1;
 659             dx02             = ix0 - jx2;
 660             dy02             = iy0 - jy2;
 661             dz02             = iz0 - jz2;
 662             dx10             = ix1 - jx0;
 663             dy10             = iy1 - jy0;
 664             dz10             = iz1 - jz0;
 665             dx11             = ix1 - jx1;
 666             dy11             = iy1 - jy1;
 667             dz11             = iz1 - jz1;
 668             dx12             = ix1 - jx2;
 669             dy12             = iy1 - jy2;
 670             dz12             = iz1 - jz2;
 671             dx20             = ix2 - jx0;
 672             dy20             = iy2 - jy0;
 673             dz20             = iz2 - jz0;
 674             dx21             = ix2 - jx1;
 675             dy21             = iy2 - jy1;
 676             dz21             = iz2 - jz1;
 677             dx22             = ix2 - jx2;
 678             dy22             = iy2 - jy2;
 679             dz22             = iz2 - jz2;
 680
 681             /* Calculate squared distance and things based on it */
 682             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 683             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 684             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 685             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 686             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 687             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 688             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 689             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 690             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 691
 692             rinv00           = gmx_invsqrt(rsq00);
 693             rinv01           = gmx_invsqrt(rsq01);
 694             rinv02           = gmx_invsqrt(rsq02);
 695             rinv10           = gmx_invsqrt(rsq10);
 696             rinv11           = gmx_invsqrt(rsq11);
 697             rinv12           = gmx_invsqrt(rsq12);
 698             rinv20           = gmx_invsqrt(rsq20);
 699             rinv21           = gmx_invsqrt(rsq21);
 700             rinv22           = gmx_invsqrt(rsq22);
 701
 702             rinvsq00         = rinv00*rinv00;
 703             rinvsq01         = rinv01*rinv01;
 704             rinvsq02         = rinv02*rinv02;
 705             rinvsq10         = rinv10*rinv10;
 706             rinvsq11         = rinv11*rinv11;
 707             rinvsq12         = rinv12*rinv12;
 708             rinvsq20         = rinv20*rinv20;
 709             rinvsq21         = rinv21*rinv21;
 710             rinvsq22         = rinv22*rinv22;
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             /* COULOMB ELECTROSTATICS */
 717             velec            = qq00*rinv00;
 718             felec            = velec*rinvsq00;
 719
 720             fscal            = felec;
 721
 722             /* Calculate temporary vectorial force */
 723             tx               = fscal*dx00;
 724             ty               = fscal*dy00;
 725             tz               = fscal*dz00;
 726
 727             /* Update vectorial force */
 728             fix0            += tx;
 729             fiy0            += ty;
 730             fiz0            += tz;
 731             f[j_coord_offset+DIM*0+XX] -= tx;
 732             f[j_coord_offset+DIM*0+YY] -= ty;
 733             f[j_coord_offset+DIM*0+ZZ] -= tz;
 734
 735             /**************************
 736              * CALCULATE INTERACTIONS *
 737              **************************/
 738
 739             /* COULOMB ELECTROSTATICS */
 740             velec            = qq01*rinv01;
 741             felec            = velec*rinvsq01;
 742
 743             fscal            = felec;
 744
 745             /* Calculate temporary vectorial force */
 746             tx               = fscal*dx01;
 747             ty               = fscal*dy01;
 748             tz               = fscal*dz01;
 749
 750             /* Update vectorial force */
 751             fix0            += tx;
 752             fiy0            += ty;
 753             fiz0            += tz;
 754             f[j_coord_offset+DIM*1+XX] -= tx;
 755             f[j_coord_offset+DIM*1+YY] -= ty;
 756             f[j_coord_offset+DIM*1+ZZ] -= tz;
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             /* COULOMB ELECTROSTATICS */
 763             velec            = qq02*rinv02;
 764             felec            = velec*rinvsq02;
 765
 766             fscal            = felec;
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = fscal*dx02;
 770             ty               = fscal*dy02;
 771             tz               = fscal*dz02;
 772
 773             /* Update vectorial force */
 774             fix0            += tx;
 775             fiy0            += ty;
 776             fiz0            += tz;
 777             f[j_coord_offset+DIM*2+XX] -= tx;
 778             f[j_coord_offset+DIM*2+YY] -= ty;
 779             f[j_coord_offset+DIM*2+ZZ] -= tz;
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* COULOMB ELECTROSTATICS */
 786             velec            = qq10*rinv10;
 787             felec            = velec*rinvsq10;
 788
 789             fscal            = felec;
 790
 791             /* Calculate temporary vectorial force */
 792             tx               = fscal*dx10;
 793             ty               = fscal*dy10;
 794             tz               = fscal*dz10;
 795
 796             /* Update vectorial force */
 797             fix1            += tx;
 798             fiy1            += ty;
 799             fiz1            += tz;
 800             f[j_coord_offset+DIM*0+XX] -= tx;
 801             f[j_coord_offset+DIM*0+YY] -= ty;
 802             f[j_coord_offset+DIM*0+ZZ] -= tz;
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* COULOMB ELECTROSTATICS */
 809             velec            = qq11*rinv11;
 810             felec            = velec*rinvsq11;
 811
 812             fscal            = felec;
 813
 814             /* Calculate temporary vectorial force */
 815             tx               = fscal*dx11;
 816             ty               = fscal*dy11;
 817             tz               = fscal*dz11;
 818
 819             /* Update vectorial force */
 820             fix1            += tx;
 821             fiy1            += ty;
 822             fiz1            += tz;
 823             f[j_coord_offset+DIM*1+XX] -= tx;
 824             f[j_coord_offset+DIM*1+YY] -= ty;
 825             f[j_coord_offset+DIM*1+ZZ] -= tz;
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             /* COULOMB ELECTROSTATICS */
 832             velec            = qq12*rinv12;
 833             felec            = velec*rinvsq12;
 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             /* COULOMB ELECTROSTATICS */
 855             velec            = qq20*rinv20;
 856             felec            = velec*rinvsq20;
 857
 858             fscal            = felec;
 859
 860             /* Calculate temporary vectorial force */
 861             tx               = fscal*dx20;
 862             ty               = fscal*dy20;
 863             tz               = fscal*dz20;
 864
 865             /* Update vectorial force */
 866             fix2            += tx;
 867             fiy2            += ty;
 868             fiz2            += tz;
 869             f[j_coord_offset+DIM*0+XX] -= tx;
 870             f[j_coord_offset+DIM*0+YY] -= ty;
 871             f[j_coord_offset+DIM*0+ZZ] -= tz;
 872
 873             /**************************
 874              * CALCULATE INTERACTIONS *
 875              **************************/
 876
 877             /* COULOMB ELECTROSTATICS */
 878             velec            = qq21*rinv21;
 879             felec            = velec*rinvsq21;
 880
 881             fscal            = felec;
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = fscal*dx21;
 885             ty               = fscal*dy21;
 886             tz               = fscal*dz21;
 887
 888             /* Update vectorial force */
 889             fix2            += tx;
 890             fiy2            += ty;
 891             fiz2            += tz;
 892             f[j_coord_offset+DIM*1+XX] -= tx;
 893             f[j_coord_offset+DIM*1+YY] -= ty;
 894             f[j_coord_offset+DIM*1+ZZ] -= tz;
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             /* COULOMB ELECTROSTATICS */
 901             velec            = qq22*rinv22;
 902             felec            = velec*rinvsq22;
 903
 904             fscal            = felec;
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = fscal*dx22;
 908             ty               = fscal*dy22;
 909             tz               = fscal*dz22;
 910
 911             /* Update vectorial force */
 912             fix2            += tx;
 913             fiy2            += ty;
 914             fiz2            += tz;
 915             f[j_coord_offset+DIM*2+XX] -= tx;
 916             f[j_coord_offset+DIM*2+YY] -= ty;
 917             f[j_coord_offset+DIM*2+ZZ] -= tz;
 918
 919             /* Inner loop uses 234 flops */
 920         }
 921         /* End of innermost loop */
 922
 923         tx = ty = tz = 0;
 924         f[i_coord_offset+DIM*0+XX] += fix0;
 925         f[i_coord_offset+DIM*0+YY] += fiy0;
 926         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 927         tx                         += fix0;
 928         ty                         += fiy0;
 929         tz                         += fiz0;
 930         f[i_coord_offset+DIM*1+XX] += fix1;
 931         f[i_coord_offset+DIM*1+YY] += fiy1;
 932         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 933         tx                         += fix1;
 934         ty                         += fiy1;
 935         tz                         += fiz1;
 936         f[i_coord_offset+DIM*2+XX] += fix2;
 937         f[i_coord_offset+DIM*2+YY] += fiy2;
 938         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 939         tx                         += fix2;
 940         ty                         += fiy2;
 941         tz                         += fiz2;
 942         fshift[i_shift_offset+XX]  += tx;
 943         fshift[i_shift_offset+YY]  += ty;
 944         fshift[i_shift_offset+ZZ]  += tz;
 945
 946         /* Increment number of inner iterations */
 947         inneriter                  += j_index_end - j_index_start;
 948
 949         /* Outer loop uses 30 flops */
 950     }
 951
 952     /* Increment number of outer iterations */
 953     outeriter        += nri;
 954
 955     /* Update outer/inner flops */
 956
 957     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
 958 }