src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = fr->epsfac;
 112     charge           = mdatoms->chargeA;
 113     krf              = fr->ic->k_rf;
 114     krf2             = krf*2.0;
 115     crf              = fr->ic->c_rf;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     /* Setup water-specific parameters */
 121     inr              = nlist->iinr[0];
 122     iq0              = facel*charge[inr+0];
 123     iq1              = facel*charge[inr+1];
 124     iq2              = facel*charge[inr+2];
 125     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 126
 127     jq0              = charge[inr+0];
 128     jq1              = charge[inr+1];
 129     jq2              = charge[inr+2];
 130     vdwjidx0         = 2*vdwtype[inr+0];
 131     qq00             = iq0*jq0;
 132     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 133     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 134     qq01             = iq0*jq1;
 135     qq02             = iq0*jq2;
 136     qq10             = iq1*jq0;
 137     qq11             = iq1*jq1;
 138     qq12             = iq1*jq2;
 139     qq20             = iq2*jq0;
 140     qq21             = iq2*jq1;
 141     qq22             = iq2*jq2;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151         shX              = shiftvec[i_shift_offset+XX];
 152         shY              = shiftvec[i_shift_offset+YY];
 153         shZ              = shiftvec[i_shift_offset+ZZ];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 165         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 166         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 167         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 168         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 169         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 170         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 171         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 172         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 173
 174         fix0             = 0.0;
 175         fiy0             = 0.0;
 176         fiz0             = 0.0;
 177         fix1             = 0.0;
 178         fiy1             = 0.0;
 179         fiz1             = 0.0;
 180         fix2             = 0.0;
 181         fiy2             = 0.0;
 182         fiz2             = 0.0;
 183
 184         /* Reset potential sums */
 185         velecsum         = 0.0;
 186         vvdwsum          = 0.0;
 187
 188         /* Start inner kernel loop */
 189         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 190         {
 191             /* Get j neighbor index, and coordinate index */
 192             jnr              = jjnr[jidx];
 193             j_coord_offset   = DIM*jnr;
 194
 195             /* load j atom coordinates */
 196             jx0              = x[j_coord_offset+DIM*0+XX];
 197             jy0              = x[j_coord_offset+DIM*0+YY];
 198             jz0              = x[j_coord_offset+DIM*0+ZZ];
 199             jx1              = x[j_coord_offset+DIM*1+XX];
 200             jy1              = x[j_coord_offset+DIM*1+YY];
 201             jz1              = x[j_coord_offset+DIM*1+ZZ];
 202             jx2              = x[j_coord_offset+DIM*2+XX];
 203             jy2              = x[j_coord_offset+DIM*2+YY];
 204             jz2              = x[j_coord_offset+DIM*2+ZZ];
 205
 206             /* Calculate displacement vector */
 207             dx00             = ix0 - jx0;
 208             dy00             = iy0 - jy0;
 209             dz00             = iz0 - jz0;
 210             dx01             = ix0 - jx1;
 211             dy01             = iy0 - jy1;
 212             dz01             = iz0 - jz1;
 213             dx02             = ix0 - jx2;
 214             dy02             = iy0 - jy2;
 215             dz02             = iz0 - jz2;
 216             dx10             = ix1 - jx0;
 217             dy10             = iy1 - jy0;
 218             dz10             = iz1 - jz0;
 219             dx11             = ix1 - jx1;
 220             dy11             = iy1 - jy1;
 221             dz11             = iz1 - jz1;
 222             dx12             = ix1 - jx2;
 223             dy12             = iy1 - jy2;
 224             dz12             = iz1 - jz2;
 225             dx20             = ix2 - jx0;
 226             dy20             = iy2 - jy0;
 227             dz20             = iz2 - jz0;
 228             dx21             = ix2 - jx1;
 229             dy21             = iy2 - jy1;
 230             dz21             = iz2 - jz1;
 231             dx22             = ix2 - jx2;
 232             dy22             = iy2 - jy2;
 233             dz22             = iz2 - jz2;
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 237             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 238             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 239             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 240             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 241             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 242             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 243             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 244             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 245
 246             rinv00           = gmx_invsqrt(rsq00);
 247             rinv01           = gmx_invsqrt(rsq01);
 248             rinv02           = gmx_invsqrt(rsq02);
 249             rinv10           = gmx_invsqrt(rsq10);
 250             rinv11           = gmx_invsqrt(rsq11);
 251             rinv12           = gmx_invsqrt(rsq12);
 252             rinv20           = gmx_invsqrt(rsq20);
 253             rinv21           = gmx_invsqrt(rsq21);
 254             rinv22           = gmx_invsqrt(rsq22);
 255
 256             rinvsq00         = rinv00*rinv00;
 257             rinvsq01         = rinv01*rinv01;
 258             rinvsq02         = rinv02*rinv02;
 259             rinvsq10         = rinv10*rinv10;
 260             rinvsq11         = rinv11*rinv11;
 261             rinvsq12         = rinv12*rinv12;
 262             rinvsq20         = rinv20*rinv20;
 263             rinvsq21         = rinv21*rinv21;
 264             rinvsq22         = rinv22*rinv22;
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             /* REACTION-FIELD ELECTROSTATICS */
 271             velec            = qq00*(rinv00+krf*rsq00-crf);
 272             felec            = qq00*(rinv00*rinvsq00-krf2);
 273
 274             /* LENNARD-JONES DISPERSION/REPULSION */
 275
 276             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 277             vvdw6            = c6_00*rinvsix;
 278             vvdw12           = c12_00*rinvsix*rinvsix;
 279             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 280             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 281
 282             /* Update potential sums from outer loop */
 283             velecsum        += velec;
 284             vvdwsum         += vvdw;
 285
 286             fscal            = felec+fvdw;
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = fscal*dx00;
 290             ty               = fscal*dy00;
 291             tz               = fscal*dz00;
 292
 293             /* Update vectorial force */
 294             fix0            += tx;
 295             fiy0            += ty;
 296             fiz0            += tz;
 297             f[j_coord_offset+DIM*0+XX] -= tx;
 298             f[j_coord_offset+DIM*0+YY] -= ty;
 299             f[j_coord_offset+DIM*0+ZZ] -= tz;
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             /* REACTION-FIELD ELECTROSTATICS */
 306             velec            = qq01*(rinv01+krf*rsq01-crf);
 307             felec            = qq01*(rinv01*rinvsq01-krf2);
 308
 309             /* Update potential sums from outer loop */
 310             velecsum        += velec;
 311
 312             fscal            = felec;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx01;
 316             ty               = fscal*dy01;
 317             tz               = fscal*dz01;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*1+XX] -= tx;
 324             f[j_coord_offset+DIM*1+YY] -= ty;
 325             f[j_coord_offset+DIM*1+ZZ] -= tz;
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             /* REACTION-FIELD ELECTROSTATICS */
 332             velec            = qq02*(rinv02+krf*rsq02-crf);
 333             felec            = qq02*(rinv02*rinvsq02-krf2);
 334
 335             /* Update potential sums from outer loop */
 336             velecsum        += velec;
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx02;
 342             ty               = fscal*dy02;
 343             tz               = fscal*dz02;
 344
 345             /* Update vectorial force */
 346             fix0            += tx;
 347             fiy0            += ty;
 348             fiz0            += tz;
 349             f[j_coord_offset+DIM*2+XX] -= tx;
 350             f[j_coord_offset+DIM*2+YY] -= ty;
 351             f[j_coord_offset+DIM*2+ZZ] -= tz;
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = qq10*(rinv10+krf*rsq10-crf);
 359             felec            = qq10*(rinv10*rinvsq10-krf2);
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx10;
 368             ty               = fscal*dy10;
 369             tz               = fscal*dz10;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*0+XX] -= tx;
 376             f[j_coord_offset+DIM*0+YY] -= ty;
 377             f[j_coord_offset+DIM*0+ZZ] -= tz;
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             /* REACTION-FIELD ELECTROSTATICS */
 384             velec            = qq11*(rinv11+krf*rsq11-crf);
 385             felec            = qq11*(rinv11*rinvsq11-krf2);
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx11;
 394             ty               = fscal*dy11;
 395             tz               = fscal*dz11;
 396
 397             /* Update vectorial force */
 398             fix1            += tx;
 399             fiy1            += ty;
 400             fiz1            += tz;
 401             f[j_coord_offset+DIM*1+XX] -= tx;
 402             f[j_coord_offset+DIM*1+YY] -= ty;
 403             f[j_coord_offset+DIM*1+ZZ] -= tz;
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = qq12*(rinv12+krf*rsq12-crf);
 411             felec            = qq12*(rinv12*rinvsq12-krf2);
 412
 413             /* Update potential sums from outer loop */
 414             velecsum        += velec;
 415
 416             fscal            = felec;
 417
 418             /* Calculate temporary vectorial force */
 419             tx               = fscal*dx12;
 420             ty               = fscal*dy12;
 421             tz               = fscal*dz12;
 422
 423             /* Update vectorial force */
 424             fix1            += tx;
 425             fiy1            += ty;
 426             fiz1            += tz;
 427             f[j_coord_offset+DIM*2+XX] -= tx;
 428             f[j_coord_offset+DIM*2+YY] -= ty;
 429             f[j_coord_offset+DIM*2+ZZ] -= tz;
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* REACTION-FIELD ELECTROSTATICS */
 436             velec            = qq20*(rinv20+krf*rsq20-crf);
 437             felec            = qq20*(rinv20*rinvsq20-krf2);
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx20;
 446             ty               = fscal*dy20;
 447             tz               = fscal*dz20;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*0+XX] -= tx;
 454             f[j_coord_offset+DIM*0+YY] -= ty;
 455             f[j_coord_offset+DIM*0+ZZ] -= tz;
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             /* REACTION-FIELD ELECTROSTATICS */
 462             velec            = qq21*(rinv21+krf*rsq21-crf);
 463             felec            = qq21*(rinv21*rinvsq21-krf2);
 464
 465             /* Update potential sums from outer loop */
 466             velecsum        += velec;
 467
 468             fscal            = felec;
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = fscal*dx21;
 472             ty               = fscal*dy21;
 473             tz               = fscal*dz21;
 474
 475             /* Update vectorial force */
 476             fix2            += tx;
 477             fiy2            += ty;
 478             fiz2            += tz;
 479             f[j_coord_offset+DIM*1+XX] -= tx;
 480             f[j_coord_offset+DIM*1+YY] -= ty;
 481             f[j_coord_offset+DIM*1+ZZ] -= tz;
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = qq22*(rinv22+krf*rsq22-crf);
 489             felec            = qq22*(rinv22*rinvsq22-krf2);
 490
 491             /* Update potential sums from outer loop */
 492             velecsum        += velec;
 493
 494             fscal            = felec;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = fscal*dx22;
 498             ty               = fscal*dy22;
 499             tz               = fscal*dz22;
 500
 501             /* Update vectorial force */
 502             fix2            += tx;
 503             fiy2            += ty;
 504             fiz2            += tz;
 505             f[j_coord_offset+DIM*2+XX] -= tx;
 506             f[j_coord_offset+DIM*2+YY] -= ty;
 507             f[j_coord_offset+DIM*2+ZZ] -= tz;
 508
 509             /* Inner loop uses 291 flops */
 510         }
 511         /* End of innermost loop */
 512
 513         tx = ty = tz = 0;
 514         f[i_coord_offset+DIM*0+XX] += fix0;
 515         f[i_coord_offset+DIM*0+YY] += fiy0;
 516         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 517         tx                         += fix0;
 518         ty                         += fiy0;
 519         tz                         += fiz0;
 520         f[i_coord_offset+DIM*1+XX] += fix1;
 521         f[i_coord_offset+DIM*1+YY] += fiy1;
 522         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 523         tx                         += fix1;
 524         ty                         += fiy1;
 525         tz                         += fiz1;
 526         f[i_coord_offset+DIM*2+XX] += fix2;
 527         f[i_coord_offset+DIM*2+YY] += fiy2;
 528         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 529         tx                         += fix2;
 530         ty                         += fiy2;
 531         tz                         += fiz2;
 532         fshift[i_shift_offset+XX]  += tx;
 533         fshift[i_shift_offset+YY]  += ty;
 534         fshift[i_shift_offset+ZZ]  += tz;
 535
 536         ggid                        = gid[iidx];
 537         /* Update potential energies */
 538         kernel_data->energygrp_elec[ggid] += velecsum;
 539         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 540
 541         /* Increment number of inner iterations */
 542         inneriter                  += j_index_end - j_index_start;
 543
 544         /* Outer loop uses 32 flops */
 545     }
 546
 547     /* Increment number of outer iterations */
 548     outeriter        += nri;
 549
 550     /* Update outer/inner flops */
 551
 552     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*291);
 553 }
 554 /*
 555  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_c
 556  * Electrostatics interaction: ReactionField
 557  * VdW interaction:            LennardJones
 558  * Geometry:                   Water3-Water3
 559  * Calculate force/pot:        Force
 560  */
 561 void
 562 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_c
 563                     (t_nblist                    * gmx_restrict       nlist,
 564                      rvec                        * gmx_restrict          xx,
 565                      rvec                        * gmx_restrict          ff,
 566                      t_forcerec                  * gmx_restrict          fr,
 567                      t_mdatoms                   * gmx_restrict     mdatoms,
 568                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 569                      t_nrnb                      * gmx_restrict        nrnb)
 570 {
 571     int              i_shift_offset,i_coord_offset,j_coord_offset;
 572     int              j_index_start,j_index_end;
 573     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 574     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 575     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 576     real             *shiftvec,*fshift,*x,*f;
 577     int              vdwioffset0;
 578     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 579     int              vdwioffset1;
 580     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 581     int              vdwioffset2;
 582     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 583     int              vdwjidx0;
 584     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 585     int              vdwjidx1;
 586     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 587     int              vdwjidx2;
 588     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 589     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 590     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 591     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 592     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 593     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 594     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 595     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 596     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 597     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 598     real             velec,felec,velecsum,facel,crf,krf,krf2;
 599     real             *charge;
 600     int              nvdwtype;
 601     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 602     int              *vdwtype;
 603     real             *vdwparam;
 604
 605     x                = xx[0];
 606     f                = ff[0];
 607
 608     nri              = nlist->nri;
 609     iinr             = nlist->iinr;
 610     jindex           = nlist->jindex;
 611     jjnr             = nlist->jjnr;
 612     shiftidx         = nlist->shift;
 613     gid              = nlist->gid;
 614     shiftvec         = fr->shift_vec[0];
 615     fshift           = fr->fshift[0];
 616     facel            = fr->epsfac;
 617     charge           = mdatoms->chargeA;
 618     krf              = fr->ic->k_rf;
 619     krf2             = krf*2.0;
 620     crf              = fr->ic->c_rf;
 621     nvdwtype         = fr->ntype;
 622     vdwparam         = fr->nbfp;
 623     vdwtype          = mdatoms->typeA;
 624
 625     /* Setup water-specific parameters */
 626     inr              = nlist->iinr[0];
 627     iq0              = facel*charge[inr+0];
 628     iq1              = facel*charge[inr+1];
 629     iq2              = facel*charge[inr+2];
 630     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 631
 632     jq0              = charge[inr+0];
 633     jq1              = charge[inr+1];
 634     jq2              = charge[inr+2];
 635     vdwjidx0         = 2*vdwtype[inr+0];
 636     qq00             = iq0*jq0;
 637     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 638     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 639     qq01             = iq0*jq1;
 640     qq02             = iq0*jq2;
 641     qq10             = iq1*jq0;
 642     qq11             = iq1*jq1;
 643     qq12             = iq1*jq2;
 644     qq20             = iq2*jq0;
 645     qq21             = iq2*jq1;
 646     qq22             = iq2*jq2;
 647
 648     outeriter        = 0;
 649     inneriter        = 0;
 650
 651     /* Start outer loop over neighborlists */
 652     for(iidx=0; iidx<nri; iidx++)
 653     {
 654         /* Load shift vector for this list */
 655         i_shift_offset   = DIM*shiftidx[iidx];
 656         shX              = shiftvec[i_shift_offset+XX];
 657         shY              = shiftvec[i_shift_offset+YY];
 658         shZ              = shiftvec[i_shift_offset+ZZ];
 659
 660         /* Load limits for loop over neighbors */
 661         j_index_start    = jindex[iidx];
 662         j_index_end      = jindex[iidx+1];
 663
 664         /* Get outer coordinate index */
 665         inr              = iinr[iidx];
 666         i_coord_offset   = DIM*inr;
 667
 668         /* Load i particle coords and add shift vector */
 669         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 670         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 671         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 672         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 673         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 674         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 675         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 676         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 677         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 678
 679         fix0             = 0.0;
 680         fiy0             = 0.0;
 681         fiz0             = 0.0;
 682         fix1             = 0.0;
 683         fiy1             = 0.0;
 684         fiz1             = 0.0;
 685         fix2             = 0.0;
 686         fiy2             = 0.0;
 687         fiz2             = 0.0;
 688
 689         /* Start inner kernel loop */
 690         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 691         {
 692             /* Get j neighbor index, and coordinate index */
 693             jnr              = jjnr[jidx];
 694             j_coord_offset   = DIM*jnr;
 695
 696             /* load j atom coordinates */
 697             jx0              = x[j_coord_offset+DIM*0+XX];
 698             jy0              = x[j_coord_offset+DIM*0+YY];
 699             jz0              = x[j_coord_offset+DIM*0+ZZ];
 700             jx1              = x[j_coord_offset+DIM*1+XX];
 701             jy1              = x[j_coord_offset+DIM*1+YY];
 702             jz1              = x[j_coord_offset+DIM*1+ZZ];
 703             jx2              = x[j_coord_offset+DIM*2+XX];
 704             jy2              = x[j_coord_offset+DIM*2+YY];
 705             jz2              = x[j_coord_offset+DIM*2+ZZ];
 706
 707             /* Calculate displacement vector */
 708             dx00             = ix0 - jx0;
 709             dy00             = iy0 - jy0;
 710             dz00             = iz0 - jz0;
 711             dx01             = ix0 - jx1;
 712             dy01             = iy0 - jy1;
 713             dz01             = iz0 - jz1;
 714             dx02             = ix0 - jx2;
 715             dy02             = iy0 - jy2;
 716             dz02             = iz0 - jz2;
 717             dx10             = ix1 - jx0;
 718             dy10             = iy1 - jy0;
 719             dz10             = iz1 - jz0;
 720             dx11             = ix1 - jx1;
 721             dy11             = iy1 - jy1;
 722             dz11             = iz1 - jz1;
 723             dx12             = ix1 - jx2;
 724             dy12             = iy1 - jy2;
 725             dz12             = iz1 - jz2;
 726             dx20             = ix2 - jx0;
 727             dy20             = iy2 - jy0;
 728             dz20             = iz2 - jz0;
 729             dx21             = ix2 - jx1;
 730             dy21             = iy2 - jy1;
 731             dz21             = iz2 - jz1;
 732             dx22             = ix2 - jx2;
 733             dy22             = iy2 - jy2;
 734             dz22             = iz2 - jz2;
 735
 736             /* Calculate squared distance and things based on it */
 737             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 738             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 739             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 740             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 741             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 742             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 743             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 744             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 745             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 746
 747             rinv00           = gmx_invsqrt(rsq00);
 748             rinv01           = gmx_invsqrt(rsq01);
 749             rinv02           = gmx_invsqrt(rsq02);
 750             rinv10           = gmx_invsqrt(rsq10);
 751             rinv11           = gmx_invsqrt(rsq11);
 752             rinv12           = gmx_invsqrt(rsq12);
 753             rinv20           = gmx_invsqrt(rsq20);
 754             rinv21           = gmx_invsqrt(rsq21);
 755             rinv22           = gmx_invsqrt(rsq22);
 756
 757             rinvsq00         = rinv00*rinv00;
 758             rinvsq01         = rinv01*rinv01;
 759             rinvsq02         = rinv02*rinv02;
 760             rinvsq10         = rinv10*rinv10;
 761             rinvsq11         = rinv11*rinv11;
 762             rinvsq12         = rinv12*rinv12;
 763             rinvsq20         = rinv20*rinv20;
 764             rinvsq21         = rinv21*rinv21;
 765             rinvsq22         = rinv22*rinv22;
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             /* REACTION-FIELD ELECTROSTATICS */
 772             felec            = qq00*(rinv00*rinvsq00-krf2);
 773
 774             /* LENNARD-JONES DISPERSION/REPULSION */
 775
 776             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 777             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 778
 779             fscal            = felec+fvdw;
 780
 781             /* Calculate temporary vectorial force */
 782             tx               = fscal*dx00;
 783             ty               = fscal*dy00;
 784             tz               = fscal*dz00;
 785
 786             /* Update vectorial force */
 787             fix0            += tx;
 788             fiy0            += ty;
 789             fiz0            += tz;
 790             f[j_coord_offset+DIM*0+XX] -= tx;
 791             f[j_coord_offset+DIM*0+YY] -= ty;
 792             f[j_coord_offset+DIM*0+ZZ] -= tz;
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             /* REACTION-FIELD ELECTROSTATICS */
 799             felec            = qq01*(rinv01*rinvsq01-krf2);
 800
 801             fscal            = felec;
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = fscal*dx01;
 805             ty               = fscal*dy01;
 806             tz               = fscal*dz01;
 807
 808             /* Update vectorial force */
 809             fix0            += tx;
 810             fiy0            += ty;
 811             fiz0            += tz;
 812             f[j_coord_offset+DIM*1+XX] -= tx;
 813             f[j_coord_offset+DIM*1+YY] -= ty;
 814             f[j_coord_offset+DIM*1+ZZ] -= tz;
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* REACTION-FIELD ELECTROSTATICS */
 821             felec            = qq02*(rinv02*rinvsq02-krf2);
 822
 823             fscal            = felec;
 824
 825             /* Calculate temporary vectorial force */
 826             tx               = fscal*dx02;
 827             ty               = fscal*dy02;
 828             tz               = fscal*dz02;
 829
 830             /* Update vectorial force */
 831             fix0            += tx;
 832             fiy0            += ty;
 833             fiz0            += tz;
 834             f[j_coord_offset+DIM*2+XX] -= tx;
 835             f[j_coord_offset+DIM*2+YY] -= ty;
 836             f[j_coord_offset+DIM*2+ZZ] -= tz;
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             /* REACTION-FIELD ELECTROSTATICS */
 843             felec            = qq10*(rinv10*rinvsq10-krf2);
 844
 845             fscal            = felec;
 846
 847             /* Calculate temporary vectorial force */
 848             tx               = fscal*dx10;
 849             ty               = fscal*dy10;
 850             tz               = fscal*dz10;
 851
 852             /* Update vectorial force */
 853             fix1            += tx;
 854             fiy1            += ty;
 855             fiz1            += tz;
 856             f[j_coord_offset+DIM*0+XX] -= tx;
 857             f[j_coord_offset+DIM*0+YY] -= ty;
 858             f[j_coord_offset+DIM*0+ZZ] -= tz;
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* REACTION-FIELD ELECTROSTATICS */
 865             felec            = qq11*(rinv11*rinvsq11-krf2);
 866
 867             fscal            = felec;
 868
 869             /* Calculate temporary vectorial force */
 870             tx               = fscal*dx11;
 871             ty               = fscal*dy11;
 872             tz               = fscal*dz11;
 873
 874             /* Update vectorial force */
 875             fix1            += tx;
 876             fiy1            += ty;
 877             fiz1            += tz;
 878             f[j_coord_offset+DIM*1+XX] -= tx;
 879             f[j_coord_offset+DIM*1+YY] -= ty;
 880             f[j_coord_offset+DIM*1+ZZ] -= tz;
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             felec            = qq12*(rinv12*rinvsq12-krf2);
 888
 889             fscal            = felec;
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = fscal*dx12;
 893             ty               = fscal*dy12;
 894             tz               = fscal*dz12;
 895
 896             /* Update vectorial force */
 897             fix1            += tx;
 898             fiy1            += ty;
 899             fiz1            += tz;
 900             f[j_coord_offset+DIM*2+XX] -= tx;
 901             f[j_coord_offset+DIM*2+YY] -= ty;
 902             f[j_coord_offset+DIM*2+ZZ] -= tz;
 903
 904             /**************************
 905              * CALCULATE INTERACTIONS *
 906              **************************/
 907
 908             /* REACTION-FIELD ELECTROSTATICS */
 909             felec            = qq20*(rinv20*rinvsq20-krf2);
 910
 911             fscal            = felec;
 912
 913             /* Calculate temporary vectorial force */
 914             tx               = fscal*dx20;
 915             ty               = fscal*dy20;
 916             tz               = fscal*dz20;
 917
 918             /* Update vectorial force */
 919             fix2            += tx;
 920             fiy2            += ty;
 921             fiz2            += tz;
 922             f[j_coord_offset+DIM*0+XX] -= tx;
 923             f[j_coord_offset+DIM*0+YY] -= ty;
 924             f[j_coord_offset+DIM*0+ZZ] -= tz;
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             felec            = qq21*(rinv21*rinvsq21-krf2);
 932
 933             fscal            = felec;
 934
 935             /* Calculate temporary vectorial force */
 936             tx               = fscal*dx21;
 937             ty               = fscal*dy21;
 938             tz               = fscal*dz21;
 939
 940             /* Update vectorial force */
 941             fix2            += tx;
 942             fiy2            += ty;
 943             fiz2            += tz;
 944             f[j_coord_offset+DIM*1+XX] -= tx;
 945             f[j_coord_offset+DIM*1+YY] -= ty;
 946             f[j_coord_offset+DIM*1+ZZ] -= tz;
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             /* REACTION-FIELD ELECTROSTATICS */
 953             felec            = qq22*(rinv22*rinvsq22-krf2);
 954
 955             fscal            = felec;
 956
 957             /* Calculate temporary vectorial force */
 958             tx               = fscal*dx22;
 959             ty               = fscal*dy22;
 960             tz               = fscal*dz22;
 961
 962             /* Update vectorial force */
 963             fix2            += tx;
 964             fiy2            += ty;
 965             fiz2            += tz;
 966             f[j_coord_offset+DIM*2+XX] -= tx;
 967             f[j_coord_offset+DIM*2+YY] -= ty;
 968             f[j_coord_offset+DIM*2+ZZ] -= tz;
 969
 970             /* Inner loop uses 241 flops */
 971         }
 972         /* End of innermost loop */
 973
 974         tx = ty = tz = 0;
 975         f[i_coord_offset+DIM*0+XX] += fix0;
 976         f[i_coord_offset+DIM*0+YY] += fiy0;
 977         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 978         tx                         += fix0;
 979         ty                         += fiy0;
 980         tz                         += fiz0;
 981         f[i_coord_offset+DIM*1+XX] += fix1;
 982         f[i_coord_offset+DIM*1+YY] += fiy1;
 983         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 984         tx                         += fix1;
 985         ty                         += fiy1;
 986         tz                         += fiz1;
 987         f[i_coord_offset+DIM*2+XX] += fix2;
 988         f[i_coord_offset+DIM*2+YY] += fiy2;
 989         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 990         tx                         += fix2;
 991         ty                         += fiy2;
 992         tz                         += fiz2;
 993         fshift[i_shift_offset+XX]  += tx;
 994         fshift[i_shift_offset+YY]  += ty;
 995         fshift[i_shift_offset+ZZ]  += tz;
 996
 997         /* Increment number of inner iterations */
 998         inneriter                  += j_index_end - j_index_start;
 999
1000         /* Outer loop uses 30 flops */
1001     }
1002
1003     /* Increment number of outer iterations */
1004     outeriter        += nri;
1005
1006     /* Update outer/inner flops */
1007
1008     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*241);
1009 }