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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = fr->epsfac;
 106     charge           = mdatoms->chargeA;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = facel*charge[inr+0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113
 114     jq0              = charge[inr+0];
 115     jq1              = charge[inr+1];
 116     jq2              = charge[inr+2];
 117     qq00             = iq0*jq0;
 118     qq01             = iq0*jq1;
 119     qq02             = iq0*jq2;
 120     qq10             = iq1*jq0;
 121     qq11             = iq1*jq1;
 122     qq12             = iq1*jq2;
 123     qq20             = iq2*jq0;
 124     qq21             = iq2*jq1;
 125     qq22             = iq2*jq2;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     /* Start outer loop over neighborlists */
 131     for(iidx=0; iidx<nri; iidx++)
 132     {
 133         /* Load shift vector for this list */
 134         i_shift_offset   = DIM*shiftidx[iidx];
 135         shX              = shiftvec[i_shift_offset+XX];
 136         shY              = shiftvec[i_shift_offset+YY];
 137         shZ              = shiftvec[i_shift_offset+ZZ];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 149         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 150         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 151         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 152         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 153         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 154         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 155         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 156         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 157
 158         fix0             = 0.0;
 159         fiy0             = 0.0;
 160         fiz0             = 0.0;
 161         fix1             = 0.0;
 162         fiy1             = 0.0;
 163         fiz1             = 0.0;
 164         fix2             = 0.0;
 165         fiy2             = 0.0;
 166         fiz2             = 0.0;
 167
 168         /* Reset potential sums */
 169         velecsum         = 0.0;
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 173         {
 174             /* Get j neighbor index, and coordinate index */
 175             jnr              = jjnr[jidx];
 176             j_coord_offset   = DIM*jnr;
 177
 178             /* load j atom coordinates */
 179             jx0              = x[j_coord_offset+DIM*0+XX];
 180             jy0              = x[j_coord_offset+DIM*0+YY];
 181             jz0              = x[j_coord_offset+DIM*0+ZZ];
 182             jx1              = x[j_coord_offset+DIM*1+XX];
 183             jy1              = x[j_coord_offset+DIM*1+YY];
 184             jz1              = x[j_coord_offset+DIM*1+ZZ];
 185             jx2              = x[j_coord_offset+DIM*2+XX];
 186             jy2              = x[j_coord_offset+DIM*2+YY];
 187             jz2              = x[j_coord_offset+DIM*2+ZZ];
 188
 189             /* Calculate displacement vector */
 190             dx00             = ix0 - jx0;
 191             dy00             = iy0 - jy0;
 192             dz00             = iz0 - jz0;
 193             dx01             = ix0 - jx1;
 194             dy01             = iy0 - jy1;
 195             dz01             = iz0 - jz1;
 196             dx02             = ix0 - jx2;
 197             dy02             = iy0 - jy2;
 198             dz02             = iz0 - jz2;
 199             dx10             = ix1 - jx0;
 200             dy10             = iy1 - jy0;
 201             dz10             = iz1 - jz0;
 202             dx11             = ix1 - jx1;
 203             dy11             = iy1 - jy1;
 204             dz11             = iz1 - jz1;
 205             dx12             = ix1 - jx2;
 206             dy12             = iy1 - jy2;
 207             dz12             = iz1 - jz2;
 208             dx20             = ix2 - jx0;
 209             dy20             = iy2 - jy0;
 210             dz20             = iz2 - jz0;
 211             dx21             = ix2 - jx1;
 212             dy21             = iy2 - jy1;
 213             dz21             = iz2 - jz1;
 214             dx22             = ix2 - jx2;
 215             dy22             = iy2 - jy2;
 216             dz22             = iz2 - jz2;
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 220             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 221             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 222             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 223             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 224             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 225             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 226             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 227             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 228
 229             rinv00           = gmx_invsqrt(rsq00);
 230             rinv01           = gmx_invsqrt(rsq01);
 231             rinv02           = gmx_invsqrt(rsq02);
 232             rinv10           = gmx_invsqrt(rsq10);
 233             rinv11           = gmx_invsqrt(rsq11);
 234             rinv12           = gmx_invsqrt(rsq12);
 235             rinv20           = gmx_invsqrt(rsq20);
 236             rinv21           = gmx_invsqrt(rsq21);
 237             rinv22           = gmx_invsqrt(rsq22);
 238
 239             rinvsq00         = rinv00*rinv00;
 240             rinvsq01         = rinv01*rinv01;
 241             rinvsq02         = rinv02*rinv02;
 242             rinvsq10         = rinv10*rinv10;
 243             rinvsq11         = rinv11*rinv11;
 244             rinvsq12         = rinv12*rinv12;
 245             rinvsq20         = rinv20*rinv20;
 246             rinvsq21         = rinv21*rinv21;
 247             rinvsq22         = rinv22*rinv22;
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             /* COULOMB ELECTROSTATICS */
 254             velec            = qq00*rinv00;
 255             felec            = velec*rinvsq00;
 256
 257             /* Update potential sums from outer loop */
 258             velecsum        += velec;
 259
 260             fscal            = felec;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = fscal*dx00;
 264             ty               = fscal*dy00;
 265             tz               = fscal*dz00;
 266
 267             /* Update vectorial force */
 268             fix0            += tx;
 269             fiy0            += ty;
 270             fiz0            += tz;
 271             f[j_coord_offset+DIM*0+XX] -= tx;
 272             f[j_coord_offset+DIM*0+YY] -= ty;
 273             f[j_coord_offset+DIM*0+ZZ] -= tz;
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             /* COULOMB ELECTROSTATICS */
 280             velec            = qq01*rinv01;
 281             felec            = velec*rinvsq01;
 282
 283             /* Update potential sums from outer loop */
 284             velecsum        += velec;
 285
 286             fscal            = felec;
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = fscal*dx01;
 290             ty               = fscal*dy01;
 291             tz               = fscal*dz01;
 292
 293             /* Update vectorial force */
 294             fix0            += tx;
 295             fiy0            += ty;
 296             fiz0            += tz;
 297             f[j_coord_offset+DIM*1+XX] -= tx;
 298             f[j_coord_offset+DIM*1+YY] -= ty;
 299             f[j_coord_offset+DIM*1+ZZ] -= tz;
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             /* COULOMB ELECTROSTATICS */
 306             velec            = qq02*rinv02;
 307             felec            = velec*rinvsq02;
 308
 309             /* Update potential sums from outer loop */
 310             velecsum        += velec;
 311
 312             fscal            = felec;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx02;
 316             ty               = fscal*dy02;
 317             tz               = fscal*dz02;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*2+XX] -= tx;
 324             f[j_coord_offset+DIM*2+YY] -= ty;
 325             f[j_coord_offset+DIM*2+ZZ] -= tz;
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             /* COULOMB ELECTROSTATICS */
 332             velec            = qq10*rinv10;
 333             felec            = velec*rinvsq10;
 334
 335             /* Update potential sums from outer loop */
 336             velecsum        += velec;
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx10;
 342             ty               = fscal*dy10;
 343             tz               = fscal*dz10;
 344
 345             /* Update vectorial force */
 346             fix1            += tx;
 347             fiy1            += ty;
 348             fiz1            += tz;
 349             f[j_coord_offset+DIM*0+XX] -= tx;
 350             f[j_coord_offset+DIM*0+YY] -= ty;
 351             f[j_coord_offset+DIM*0+ZZ] -= tz;
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* COULOMB ELECTROSTATICS */
 358             velec            = qq11*rinv11;
 359             felec            = velec*rinvsq11;
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx11;
 368             ty               = fscal*dy11;
 369             tz               = fscal*dz11;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*1+XX] -= tx;
 376             f[j_coord_offset+DIM*1+YY] -= ty;
 377             f[j_coord_offset+DIM*1+ZZ] -= tz;
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             /* COULOMB ELECTROSTATICS */
 384             velec            = qq12*rinv12;
 385             felec            = velec*rinvsq12;
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx12;
 394             ty               = fscal*dy12;
 395             tz               = fscal*dz12;
 396
 397             /* Update vectorial force */
 398             fix1            += tx;
 399             fiy1            += ty;
 400             fiz1            += tz;
 401             f[j_coord_offset+DIM*2+XX] -= tx;
 402             f[j_coord_offset+DIM*2+YY] -= ty;
 403             f[j_coord_offset+DIM*2+ZZ] -= tz;
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* COULOMB ELECTROSTATICS */
 410             velec            = qq20*rinv20;
 411             felec            = velec*rinvsq20;
 412
 413             /* Update potential sums from outer loop */
 414             velecsum        += velec;
 415
 416             fscal            = felec;
 417
 418             /* Calculate temporary vectorial force */
 419             tx               = fscal*dx20;
 420             ty               = fscal*dy20;
 421             tz               = fscal*dz20;
 422
 423             /* Update vectorial force */
 424             fix2            += tx;
 425             fiy2            += ty;
 426             fiz2            += tz;
 427             f[j_coord_offset+DIM*0+XX] -= tx;
 428             f[j_coord_offset+DIM*0+YY] -= ty;
 429             f[j_coord_offset+DIM*0+ZZ] -= tz;
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* COULOMB ELECTROSTATICS */
 436             velec            = qq21*rinv21;
 437             felec            = velec*rinvsq21;
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx21;
 446             ty               = fscal*dy21;
 447             tz               = fscal*dz21;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*1+XX] -= tx;
 454             f[j_coord_offset+DIM*1+YY] -= ty;
 455             f[j_coord_offset+DIM*1+ZZ] -= tz;
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             /* COULOMB ELECTROSTATICS */
 462             velec            = qq22*rinv22;
 463             felec            = velec*rinvsq22;
 464
 465             /* Update potential sums from outer loop */
 466             velecsum        += velec;
 467
 468             fscal            = felec;
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = fscal*dx22;
 472             ty               = fscal*dy22;
 473             tz               = fscal*dz22;
 474
 475             /* Update vectorial force */
 476             fix2            += tx;
 477             fiy2            += ty;
 478             fiz2            += tz;
 479             f[j_coord_offset+DIM*2+XX] -= tx;
 480             f[j_coord_offset+DIM*2+YY] -= ty;
 481             f[j_coord_offset+DIM*2+ZZ] -= tz;
 482
 483             /* Inner loop uses 243 flops */
 484         }
 485         /* End of innermost loop */
 486
 487         tx = ty = tz = 0;
 488         f[i_coord_offset+DIM*0+XX] += fix0;
 489         f[i_coord_offset+DIM*0+YY] += fiy0;
 490         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 491         tx                         += fix0;
 492         ty                         += fiy0;
 493         tz                         += fiz0;
 494         f[i_coord_offset+DIM*1+XX] += fix1;
 495         f[i_coord_offset+DIM*1+YY] += fiy1;
 496         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 497         tx                         += fix1;
 498         ty                         += fiy1;
 499         tz                         += fiz1;
 500         f[i_coord_offset+DIM*2+XX] += fix2;
 501         f[i_coord_offset+DIM*2+YY] += fiy2;
 502         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 503         tx                         += fix2;
 504         ty                         += fiy2;
 505         tz                         += fiz2;
 506         fshift[i_shift_offset+XX]  += tx;
 507         fshift[i_shift_offset+YY]  += ty;
 508         fshift[i_shift_offset+ZZ]  += tz;
 509
 510         ggid                        = gid[iidx];
 511         /* Update potential energies */
 512         kernel_data->energygrp_elec[ggid] += velecsum;
 513
 514         /* Increment number of inner iterations */
 515         inneriter                  += j_index_end - j_index_start;
 516
 517         /* Outer loop uses 31 flops */
 518     }
 519
 520     /* Increment number of outer iterations */
 521     outeriter        += nri;
 522
 523     /* Update outer/inner flops */
 524
 525     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*243);
 526 }
 527 /*
 528  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 529  * Electrostatics interaction: Coulomb
 530  * VdW interaction:            None
 531  * Geometry:                   Water3-Water3
 532  * Calculate force/pot:        Force
 533  */
 534 void
 535 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_c
 536                     (t_nblist                    * gmx_restrict       nlist,
 537                      rvec                        * gmx_restrict          xx,
 538                      rvec                        * gmx_restrict          ff,
 539                      t_forcerec                  * gmx_restrict          fr,
 540                      t_mdatoms                   * gmx_restrict     mdatoms,
 541                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 542                      t_nrnb                      * gmx_restrict        nrnb)
 543 {
 544     int              i_shift_offset,i_coord_offset,j_coord_offset;
 545     int              j_index_start,j_index_end;
 546     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 547     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 548     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 549     real             *shiftvec,*fshift,*x,*f;
 550     int              vdwioffset0;
 551     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 552     int              vdwioffset1;
 553     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 554     int              vdwioffset2;
 555     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 556     int              vdwjidx0;
 557     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 558     int              vdwjidx1;
 559     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 560     int              vdwjidx2;
 561     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 562     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 563     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 564     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 565     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 566     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 567     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 568     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 569     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 570     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 571     real             velec,felec,velecsum,facel,crf,krf,krf2;
 572     real             *charge;
 573
 574     x                = xx[0];
 575     f                = ff[0];
 576
 577     nri              = nlist->nri;
 578     iinr             = nlist->iinr;
 579     jindex           = nlist->jindex;
 580     jjnr             = nlist->jjnr;
 581     shiftidx         = nlist->shift;
 582     gid              = nlist->gid;
 583     shiftvec         = fr->shift_vec[0];
 584     fshift           = fr->fshift[0];
 585     facel            = fr->epsfac;
 586     charge           = mdatoms->chargeA;
 587
 588     /* Setup water-specific parameters */
 589     inr              = nlist->iinr[0];
 590     iq0              = facel*charge[inr+0];
 591     iq1              = facel*charge[inr+1];
 592     iq2              = facel*charge[inr+2];
 593
 594     jq0              = charge[inr+0];
 595     jq1              = charge[inr+1];
 596     jq2              = charge[inr+2];
 597     qq00             = iq0*jq0;
 598     qq01             = iq0*jq1;
 599     qq02             = iq0*jq2;
 600     qq10             = iq1*jq0;
 601     qq11             = iq1*jq1;
 602     qq12             = iq1*jq2;
 603     qq20             = iq2*jq0;
 604     qq21             = iq2*jq1;
 605     qq22             = iq2*jq2;
 606
 607     outeriter        = 0;
 608     inneriter        = 0;
 609
 610     /* Start outer loop over neighborlists */
 611     for(iidx=0; iidx<nri; iidx++)
 612     {
 613         /* Load shift vector for this list */
 614         i_shift_offset   = DIM*shiftidx[iidx];
 615         shX              = shiftvec[i_shift_offset+XX];
 616         shY              = shiftvec[i_shift_offset+YY];
 617         shZ              = shiftvec[i_shift_offset+ZZ];
 618
 619         /* Load limits for loop over neighbors */
 620         j_index_start    = jindex[iidx];
 621         j_index_end      = jindex[iidx+1];
 622
 623         /* Get outer coordinate index */
 624         inr              = iinr[iidx];
 625         i_coord_offset   = DIM*inr;
 626
 627         /* Load i particle coords and add shift vector */
 628         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 629         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 630         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 631         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 632         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 633         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 634         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 635         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 636         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 637
 638         fix0             = 0.0;
 639         fiy0             = 0.0;
 640         fiz0             = 0.0;
 641         fix1             = 0.0;
 642         fiy1             = 0.0;
 643         fiz1             = 0.0;
 644         fix2             = 0.0;
 645         fiy2             = 0.0;
 646         fiz2             = 0.0;
 647
 648         /* Start inner kernel loop */
 649         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 650         {
 651             /* Get j neighbor index, and coordinate index */
 652             jnr              = jjnr[jidx];
 653             j_coord_offset   = DIM*jnr;
 654
 655             /* load j atom coordinates */
 656             jx0              = x[j_coord_offset+DIM*0+XX];
 657             jy0              = x[j_coord_offset+DIM*0+YY];
 658             jz0              = x[j_coord_offset+DIM*0+ZZ];
 659             jx1              = x[j_coord_offset+DIM*1+XX];
 660             jy1              = x[j_coord_offset+DIM*1+YY];
 661             jz1              = x[j_coord_offset+DIM*1+ZZ];
 662             jx2              = x[j_coord_offset+DIM*2+XX];
 663             jy2              = x[j_coord_offset+DIM*2+YY];
 664             jz2              = x[j_coord_offset+DIM*2+ZZ];
 665
 666             /* Calculate displacement vector */
 667             dx00             = ix0 - jx0;
 668             dy00             = iy0 - jy0;
 669             dz00             = iz0 - jz0;
 670             dx01             = ix0 - jx1;
 671             dy01             = iy0 - jy1;
 672             dz01             = iz0 - jz1;
 673             dx02             = ix0 - jx2;
 674             dy02             = iy0 - jy2;
 675             dz02             = iz0 - jz2;
 676             dx10             = ix1 - jx0;
 677             dy10             = iy1 - jy0;
 678             dz10             = iz1 - jz0;
 679             dx11             = ix1 - jx1;
 680             dy11             = iy1 - jy1;
 681             dz11             = iz1 - jz1;
 682             dx12             = ix1 - jx2;
 683             dy12             = iy1 - jy2;
 684             dz12             = iz1 - jz2;
 685             dx20             = ix2 - jx0;
 686             dy20             = iy2 - jy0;
 687             dz20             = iz2 - jz0;
 688             dx21             = ix2 - jx1;
 689             dy21             = iy2 - jy1;
 690             dz21             = iz2 - jz1;
 691             dx22             = ix2 - jx2;
 692             dy22             = iy2 - jy2;
 693             dz22             = iz2 - jz2;
 694
 695             /* Calculate squared distance and things based on it */
 696             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 697             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 698             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 699             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 700             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 701             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 702             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 703             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 704             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 705
 706             rinv00           = gmx_invsqrt(rsq00);
 707             rinv01           = gmx_invsqrt(rsq01);
 708             rinv02           = gmx_invsqrt(rsq02);
 709             rinv10           = gmx_invsqrt(rsq10);
 710             rinv11           = gmx_invsqrt(rsq11);
 711             rinv12           = gmx_invsqrt(rsq12);
 712             rinv20           = gmx_invsqrt(rsq20);
 713             rinv21           = gmx_invsqrt(rsq21);
 714             rinv22           = gmx_invsqrt(rsq22);
 715
 716             rinvsq00         = rinv00*rinv00;
 717             rinvsq01         = rinv01*rinv01;
 718             rinvsq02         = rinv02*rinv02;
 719             rinvsq10         = rinv10*rinv10;
 720             rinvsq11         = rinv11*rinv11;
 721             rinvsq12         = rinv12*rinv12;
 722             rinvsq20         = rinv20*rinv20;
 723             rinvsq21         = rinv21*rinv21;
 724             rinvsq22         = rinv22*rinv22;
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             /* COULOMB ELECTROSTATICS */
 731             velec            = qq00*rinv00;
 732             felec            = velec*rinvsq00;
 733
 734             fscal            = felec;
 735
 736             /* Calculate temporary vectorial force */
 737             tx               = fscal*dx00;
 738             ty               = fscal*dy00;
 739             tz               = fscal*dz00;
 740
 741             /* Update vectorial force */
 742             fix0            += tx;
 743             fiy0            += ty;
 744             fiz0            += tz;
 745             f[j_coord_offset+DIM*0+XX] -= tx;
 746             f[j_coord_offset+DIM*0+YY] -= ty;
 747             f[j_coord_offset+DIM*0+ZZ] -= tz;
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             /* COULOMB ELECTROSTATICS */
 754             velec            = qq01*rinv01;
 755             felec            = velec*rinvsq01;
 756
 757             fscal            = felec;
 758
 759             /* Calculate temporary vectorial force */
 760             tx               = fscal*dx01;
 761             ty               = fscal*dy01;
 762             tz               = fscal*dz01;
 763
 764             /* Update vectorial force */
 765             fix0            += tx;
 766             fiy0            += ty;
 767             fiz0            += tz;
 768             f[j_coord_offset+DIM*1+XX] -= tx;
 769             f[j_coord_offset+DIM*1+YY] -= ty;
 770             f[j_coord_offset+DIM*1+ZZ] -= tz;
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             /* COULOMB ELECTROSTATICS */
 777             velec            = qq02*rinv02;
 778             felec            = velec*rinvsq02;
 779
 780             fscal            = felec;
 781
 782             /* Calculate temporary vectorial force */
 783             tx               = fscal*dx02;
 784             ty               = fscal*dy02;
 785             tz               = fscal*dz02;
 786
 787             /* Update vectorial force */
 788             fix0            += tx;
 789             fiy0            += ty;
 790             fiz0            += tz;
 791             f[j_coord_offset+DIM*2+XX] -= tx;
 792             f[j_coord_offset+DIM*2+YY] -= ty;
 793             f[j_coord_offset+DIM*2+ZZ] -= tz;
 794
 795             /**************************
 796              * CALCULATE INTERACTIONS *
 797              **************************/
 798
 799             /* COULOMB ELECTROSTATICS */
 800             velec            = qq10*rinv10;
 801             felec            = velec*rinvsq10;
 802
 803             fscal            = felec;
 804
 805             /* Calculate temporary vectorial force */
 806             tx               = fscal*dx10;
 807             ty               = fscal*dy10;
 808             tz               = fscal*dz10;
 809
 810             /* Update vectorial force */
 811             fix1            += tx;
 812             fiy1            += ty;
 813             fiz1            += tz;
 814             f[j_coord_offset+DIM*0+XX] -= tx;
 815             f[j_coord_offset+DIM*0+YY] -= ty;
 816             f[j_coord_offset+DIM*0+ZZ] -= tz;
 817
 818             /**************************
 819              * CALCULATE INTERACTIONS *
 820              **************************/
 821
 822             /* COULOMB ELECTROSTATICS */
 823             velec            = qq11*rinv11;
 824             felec            = velec*rinvsq11;
 825
 826             fscal            = felec;
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = fscal*dx11;
 830             ty               = fscal*dy11;
 831             tz               = fscal*dz11;
 832
 833             /* Update vectorial force */
 834             fix1            += tx;
 835             fiy1            += ty;
 836             fiz1            += tz;
 837             f[j_coord_offset+DIM*1+XX] -= tx;
 838             f[j_coord_offset+DIM*1+YY] -= ty;
 839             f[j_coord_offset+DIM*1+ZZ] -= tz;
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* COULOMB ELECTROSTATICS */
 846             velec            = qq12*rinv12;
 847             felec            = velec*rinvsq12;
 848
 849             fscal            = felec;
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = fscal*dx12;
 853             ty               = fscal*dy12;
 854             tz               = fscal*dz12;
 855
 856             /* Update vectorial force */
 857             fix1            += tx;
 858             fiy1            += ty;
 859             fiz1            += tz;
 860             f[j_coord_offset+DIM*2+XX] -= tx;
 861             f[j_coord_offset+DIM*2+YY] -= ty;
 862             f[j_coord_offset+DIM*2+ZZ] -= tz;
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             /* COULOMB ELECTROSTATICS */
 869             velec            = qq20*rinv20;
 870             felec            = velec*rinvsq20;
 871
 872             fscal            = felec;
 873
 874             /* Calculate temporary vectorial force */
 875             tx               = fscal*dx20;
 876             ty               = fscal*dy20;
 877             tz               = fscal*dz20;
 878
 879             /* Update vectorial force */
 880             fix2            += tx;
 881             fiy2            += ty;
 882             fiz2            += tz;
 883             f[j_coord_offset+DIM*0+XX] -= tx;
 884             f[j_coord_offset+DIM*0+YY] -= ty;
 885             f[j_coord_offset+DIM*0+ZZ] -= tz;
 886
 887             /**************************
 888              * CALCULATE INTERACTIONS *
 889              **************************/
 890
 891             /* COULOMB ELECTROSTATICS */
 892             velec            = qq21*rinv21;
 893             felec            = velec*rinvsq21;
 894
 895             fscal            = felec;
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = fscal*dx21;
 899             ty               = fscal*dy21;
 900             tz               = fscal*dz21;
 901
 902             /* Update vectorial force */
 903             fix2            += tx;
 904             fiy2            += ty;
 905             fiz2            += tz;
 906             f[j_coord_offset+DIM*1+XX] -= tx;
 907             f[j_coord_offset+DIM*1+YY] -= ty;
 908             f[j_coord_offset+DIM*1+ZZ] -= tz;
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* COULOMB ELECTROSTATICS */
 915             velec            = qq22*rinv22;
 916             felec            = velec*rinvsq22;
 917
 918             fscal            = felec;
 919
 920             /* Calculate temporary vectorial force */
 921             tx               = fscal*dx22;
 922             ty               = fscal*dy22;
 923             tz               = fscal*dz22;
 924
 925             /* Update vectorial force */
 926             fix2            += tx;
 927             fiy2            += ty;
 928             fiz2            += tz;
 929             f[j_coord_offset+DIM*2+XX] -= tx;
 930             f[j_coord_offset+DIM*2+YY] -= ty;
 931             f[j_coord_offset+DIM*2+ZZ] -= tz;
 932
 933             /* Inner loop uses 234 flops */
 934         }
 935         /* End of innermost loop */
 936
 937         tx = ty = tz = 0;
 938         f[i_coord_offset+DIM*0+XX] += fix0;
 939         f[i_coord_offset+DIM*0+YY] += fiy0;
 940         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 941         tx                         += fix0;
 942         ty                         += fiy0;
 943         tz                         += fiz0;
 944         f[i_coord_offset+DIM*1+XX] += fix1;
 945         f[i_coord_offset+DIM*1+YY] += fiy1;
 946         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 947         tx                         += fix1;
 948         ty                         += fiy1;
 949         tz                         += fiz1;
 950         f[i_coord_offset+DIM*2+XX] += fix2;
 951         f[i_coord_offset+DIM*2+YY] += fiy2;
 952         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 953         tx                         += fix2;
 954         ty                         += fiy2;
 955         tz                         += fiz2;
 956         fshift[i_shift_offset+XX]  += tx;
 957         fshift[i_shift_offset+YY]  += ty;
 958         fshift[i_shift_offset+ZZ]  += tz;
 959
 960         /* Increment number of inner iterations */
 961         inneriter                  += j_index_end - j_index_start;
 962
 963         /* Outer loop uses 30 flops */
 964     }
 965
 966     /* Increment number of outer iterations */
 967     outeriter        += nri;
 968
 969     /* Update outer/inner flops */
 970
 971     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
 972 }